Compound Detail

CHEMBL4437631

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Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](N(C)c3cncnc3)C4)cc(C(F)(F)F)c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4437631
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXPUKEPQYKBOHH-JOCHJYFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.5

MW (Da)

4.85

ALogP

HBA

HBD

75.9

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.83

Kd 1 meas. best 8.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	8.23	8.23	5.9	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	IC50	7.83	7.83	14.9	1
NT-3 growth factor receptor CHEMBL5608	IC50	6.1	6.1	790.0	2
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	6.03	6.03	933.0	2
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.99	5.99	1013.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.86	5.86	1369.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	5.46	5.46	3438.0	1
Unchecked CHEMBL612545	IC50	5.37	5.37	4260.0	1
Panc02 CHEMBL4483283	IC50	4.92	4.92	11920.0	1

Parameter	Value	Units	Species
AUC	80535.0	ng.hr.mL-1	Rattus norvegicus
AUC	16855.5	ng.hr.mL-1	Rattus norvegicus
Cmax	31166.88	nM	Rattus norvegicus
Cmax	29948.63	nM	Rattus norvegicus
F	89.9	%	Rattus norvegicus
T1/2	1.7	hr	Rattus norvegicus
T1/2	0.9	hr	Rattus norvegicus
Tmax	4.0	hr	Rattus norvegicus
Tmax	0.083	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epithelial discoidin domain-containing receptor 1	Kd	=	5.9	nM	8.23	Binding affinity to wild-type human partial length DDR1 (R565 to V876 residues) ...	31310125
Epithelial discoidin domain-containing receptor 1	IC50	=	14.9	nM	7.83	Inhibition of GST-tagged recombinant human DDR1 (440 to 876 amino acids) express...	31310125
NT-3 growth factor receptor	IC50	=	790.0	nM	6.1	Inhibition of His-tagged human TrkC expressed in baculovirus expression system u...	31310125
NT-3 growth factor receptor	IC50	=	790.0	nM	6.1	Inhibition of human TrkC	31310125
Discoidin domain-containing receptor 2	IC50	=	933.0	nM	6.03	Inhibition of GST-tagged recombinant human DDR2 expressed in baculovirus using f...	31310125
Discoidin domain-containing receptor 2	IC50	=	933.0	nM	6.03	Inhibition of human DDR2	31310125
Platelet-derived growth factor receptor beta	IC50	=	1013.0	nM	5.99	Inhibition of human PDGFRB	31310125
Tyrosine-protein kinase ABL1	IC50	=	1369.0	nM	5.86	Inhibition of human ABL1	31310125
Mast/stem cell growth factor receptor Kit	IC50	=	3438.0	nM	5.46	Inhibition of human KIT	31310125
Unchecked	IC50	=	4260.0	nM	5.37	Antiproliferative activity against KPfC mouse BMF-A3 cells measured on day 5 by ...	31310125
Panc02	IC50	=	11920.0	nM	4.92	Antiproliferative activity against mouse Panc02 cells measured on day 5 by MTT a...	31310125

PubMed	DOI	Target Context	# Activities
31310125	10.1021/acs.jmedchem.9b00365	Epithelial discoidin domain-containing receptor 1	13
31310125	10.1021/acs.jmedchem.9b00365	ADMET	10
31310125	10.1021/acs.jmedchem.9b00365	Panc02	4
31310125	10.1021/acs.jmedchem.9b00365	Discoidin domain-containing receptor 2	3
31310125	10.1021/acs.jmedchem.9b00365	NT-3 growth factor receptor	3
31310125	10.1021/acs.jmedchem.9b00365	Unchecked	3
31310125	10.1021/acs.jmedchem.9b00365	Tyrosine-protein kinase ABL1	2
31310125	10.1021/acs.jmedchem.9b00365	Mast/stem cell growth factor receptor Kit	2
31310125	10.1021/acs.jmedchem.9b00365	Platelet-derived growth factor receptor beta	2
31310125	10.1021/acs.jmedchem.9b00365	High affinity nerve growth factor receptor	1
31310125	10.1021/acs.jmedchem.9b00365	BDNF/NT-3 growth factors receptor	1

Data from ChEMBL 36 via Core Engine