General
Preferred name
DDR-IN-1
Synonyms
DDR1-IN-1 ()
DDR1-IN-1 dihydrochloride ()
BDBM104009 ()
ZINC96174842 ()
CS-2808 ()
DDR1-IN-1 hydrate ()
DDR1-IN-1 (hydrate) ()
P&D ID
PD003241
CAS
1449685-96-4
1780303-76-5
Tags
available
probe
Probe info
Probe type
calculated probe
experimental probe
Probe sources
Chemical Probes.org
Gray Laboratory Probes
High-quality chemical probes
Tool Compound Set
Probe targets
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
COMMENT DDR1-IN-1 is selective across 451 kinases with selectivity score (S(1) at 1 uM) of 0.01, as assessed with the KinomeScan approach. It is more effective in combination with inhibitors against EGFR, SRC, CDK1, mTOR and PI3K, for example with GSK212458. The PK profile is modest with t1/2 = 2.76 hrs; CL = 89.88 (mL/min/kg); Vss = 18.02; and F = 26%. The compound is commercially available and accessible synthetically through a four step synthesis. X-ray crystal structure shows DDR1-IN-1 bound to DDR1 in the hinge binding area. Jun 29 2016 - 7:52pm; DDR1-IN-1 has modest biochemical selectivity (4X) for DDR1 over DDR2, but shows excellent broader selectivity across the KinomeScan panel when tested at 1 uM (S(1) at 1 uM of 0.01). DDR1-IN-1 demonstrates only weak cellular potency (no antiproliferative effects at concentrations of <10 uM), and it is not clear if this is a limitation of the compound or reflective of the target biology. Positive combination effects are seen with other kinase inhibitors, such as GSK2126458 (a PI3K/mTOR inhibitor), implying that the compound is capable of engaging its target in cells. For now, DDR1-IN-1 appears to be an acceptable probe for DDR1-dependent signal transduction. Jun 30 2016 - 3:57am
DESCRIPTION DDR-IN-1 is a potent and selective discoidin domain receptor tyrosine kinase 1 (DDR1) inhibitor . DDR1-IN-1 binds to DDR1 in the 'DFG-out' conformation and inhibits DDR1 autophosphorylation. It was a preclinical lead compound. (GtoPdb)
MOA Inhibitor (Chemical Probes.org)
DESCRIPTION Potent and selective DYRK1A/B inhibitor (Tocris Bioactive Compound Library)
DESCRIPTION Selective DDR1 inhibitor (Tocriscreen Plus)
DESCRIPTION DDR-IN-1 has been shown to inhibit colorectal cancer cell lines when used in combination with the PI3K/mTOR inhibitor. DDR1-IN-1 binds to DDR1 and inhibits DDR1 autophosphorylation with an IC50 value of 105 nM and an EC50 value of 87 nM. (BOC Sciences Bioactive Compounds)
Compound Sets
18
Axon Medchem Screening Library
2265
BOC Sciences Bioactive Compounds
ddr1-in-1-hydrate-292325
Cayman Chemical Bioactives
18092
Chemical Probes.org
ddr1-in-1
Drug Repurposing Hub
EU-OPENSCREEN Bioactive Compound Library
EOS100474
Gray Laboratory Probes
Guide to Pharmacology
9354
High-quality chemical probes
PD003241
JUMP-Target 1 Compound Set
72836888
Kinase Chemogenomic Set (KCGS)
DDR1-IN-1
Kinase Inhibitors (best-in-class)
MedChem Express Bioactive Compound Library
HY-13979
Selleckchem Bioactive Compound Library
ddr1-in-1
TargetMol Bioactive Compound Library
T3337
Tocris Bioactive Compound Library
5077
Tocriscreen Plus
5077
Tool Compound Set
External IDs
18
Properties
(calculated by RDKit )
Molecular Weight
552.23
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
2
Rotatable Bonds
7
Ring Count
5
Aromatic Ring Count
3
cLogP
5.69
TPSA
73.91
Fraction CSP3
0.33
Chiral centers
0.0
Largest ring
6.0
QED
0.39
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target Type
Enzyme-Linked Receptors
Target
DDR
Epithelial discoidin domain-containing receptor 1
DDR1
DDR2
DDR1, DDR2
DDR1 inhibitor
Discoidin Domain Receptor
Kinase group
TK
Pathway
Tyrosine Kinase/Adaptors
Protein Tyrosine Kinase/RTK
Primary Target
Other RTKs
MOA
Inhibitor
Discoidin Domain Receptor (DDR)
discoidin domain receptor inhibitor
Orthogonal probe
BAY-826
Target class
Protein kinase
Source data