Compound Detail

CHEMBL2431819

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C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2431819
Phase	Preclinical
Structure Type	MOL
InChI Key	VQYHPUHKYSSEOB-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

355.4

MW (Da)

3.22

ALogP

HBA

HBD

73.8

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H17N7
MW	355.41
Aromatic Rings	5
Heavy Atoms	27
NP-Likeness	-2.21

Activity Summary

IC50 24 meas. best 8.8

Ki 9 meas. best 8.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte growth factor receptor CHEMBL3717	IC50	8.8	7.9929	1.6	7
Unchecked CHEMBL612545	IC50	8.19	7.77	6.4	4
Hepatocyte growth factor receptor CHEMBL3717	Ki	8.1	7.1757	8.0	7
Unchecked CHEMBL612545	Ki	7.23	7.13	59.0	2
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409	IC50	7.07	7.07	85.0	1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B CHEMBL290	IC50	6.82	6.82	150.0	1
Phosphodiesterase 3 CHEMBL2094125	IC50	6.77	6.77	170.0	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421	IC50	6.24	6.24	580.0	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C CHEMBL4619	IC50	5.85	5.85	1400.0	1
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717	IC50	5.52	5.52	3030.0	1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A CHEMBL241	IC50	5.45	5.45	3530.0	1
Phosphodiesterase 4 CHEMBL2093863	IC50	5.43	5.43	3700.0	1
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	5.34	5.34	4560.0	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL2304402	IC50	5.31	5.31	4890.0	1
3',5'-cyclic-AMP phosphodiesterase 4C CHEMBL291	IC50	5.17	5.17	6700.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	IC50	5.16	5.16	7000.0	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	5.02	5.02	9610.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	7.6	mL.min-1.g-1	Homo sapiens
CL	21.0	mL.min-1.kg-1	Rattus norvegicus
F	58.0	%	Rattus norvegicus
T1/2	1.9	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte growth factor receptor	IC50	=	1.6	nM	8.8	Inhibition of human c-Met H1094R mutant expressed in mouse 3T3 cells assessed as...	19459657
Hepatocyte growth factor receptor	IC50	=	5.6	nM	8.25	Inhibition of wild type endogenous c-Met in human A549 cells assessed as reducti...	19459657
Hepatocyte growth factor receptor	IC50	=	5.8	nM	8.24	Inhibition of wild type human c-Met expressed in human T47D cells assessed as re...	19459657
Hepatocyte growth factor receptor	IC50	=	6.0	nM	8.22	Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA	23944843
Unchecked	IC50	=	6.4	nM	8.19	Inhibition of endogenous c-Met R988C mutant in human NCI-H69 cells assessed as r...	19459657
Hepatocyte growth factor receptor	Ki	=	8.0	nM	8.1	Inhibition of His6-tagged human c-Met H1094R mutant expressed in Sf9 cells pre-i...	19459657
Unchecked	IC50	=	8.1	nM	8.09	Inhibition of endogenous c-Met T1010I mutant in human HOP-92 cells assessed as r...	19459657
Unchecked	IC50	=	9.0	nM	8.05	Inhibition of human c-Met V1021I mutant expressed in mouse 3T3 cells assessed as...	19459657
Hepatocyte growth factor receptor	Ki	=	10.3	nM	7.99	Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) usin...	23944843
Hepatocyte growth factor receptor	IC50	=	13.4	nM	7.87	Inhibition of wild type human c-Met expressed in mouse 3T3 cells assessed as red...	19459657
Hepatocyte growth factor receptor	Ki	=	14.0	nM	7.85	Inhibition of His6-tagged wild type human c-Met expressed in Sf9 cells using (Gl...	19459657
Hepatocyte growth factor receptor	Ki	=	17.0	nM	7.77	Inhibition of un -tagged wild type human c-Met expressed in Sf9 cells pre-incuba...	19459657
Hepatocyte growth factor receptor	IC50	=	18.0	nM	7.75	Inhibition of human c-Met M1250T mutant expressed in mouse 3T3 cells assessed as...	19459657
Hepatocyte growth factor receptor	Ki	=	49.0	nM	7.31	Inhibition of His6-tagged human c-Met Y1235D mutant expressed in Sf9 cells pre-i...	19459657
Unchecked	Ki	=	59.0	nM	7.23	Inhibition of His6-tagged human c-Met M1131T mutant expressed in Sf9 cells pre-i...	19459657
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	85.0	nM	7.07	Inhibition of PDE10 (unknown origin)	23944843
Unchecked	Ki	=	93.0	nM	7.03	Inhibition of His6-tagged human c-Met V1220I mutant expressed in Sf9 cells pre-i...	19459657
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B	IC50	=	150.0	nM	6.82	Inhibition of PDE3B (unknown origin)	23944843
Hepatocyte growth factor receptor	IC50	=	153.0	nM	6.82	Inhibition of human c-Met Y1235D mutant expressed in human T47D cells assessed a...	19459657
Phosphodiesterase 3	IC50	=	170.0	nM	6.77	Inhibition of human PDE3	23944843

Literature References

PubMed	DOI	Target Context	# Activities
19459657	10.1021/bi900438w	Hepatocyte growth factor receptor	15
23944843	10.1021/jm400926x	Rattus norvegicus	13
19459657	10.1021/bi900438w	Unchecked	5
23944843	10.1021/jm400926x	NON-PROTEIN TARGET	4
23944843	10.1021/jm400926x	No relevant target	2
23944843	10.1021/jm400926x	Unchecked	2
23944843	10.1021/jm400926x	Muscarinic acetylcholine receptor M2	2
23944843	10.1021/jm400926x	Phosphodiesterase 3	2
23944843	10.1021/jm400926x	Phosphodiesterase 4	2
23944843	10.1021/jm400926x	Hepatocyte growth factor receptor	2
23944843	10.1021/jm400926x	3',5'-cyclic-AMP phosphodiesterase 4C	1
23944843	10.1021/jm400926x	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B	1
23944843	10.1021/jm400926x	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	1
23944843	10.1021/jm400926x	cGMP-dependent 3',5'-cyclic phosphodiesterase	1
23944843	10.1021/jm400926x	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C	1
23944843	10.1021/jm400926x	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	1
23944843	10.1021/jm400926x	3',5'-cyclic-AMP phosphodiesterase 4D	1
23944843	10.1021/jm400926x	cGMP-specific 3',5'-cyclic phosphodiesterase	1
23944843	10.1021/jm400926x	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	1
23944843	10.1021/jm400926x	Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	1

Data from ChEMBL 36 via Core Engine