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Compound Detail

CHEMBL2431826

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C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cccc(C#N)c3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431826
Phase Preclinical
Structure Type MOL
InChI Key QRWHTFXNHZLJAL-HNNXBMFYSA-N
10
Targets
11
Activities
2
Assay Types
4
PK Parameters
14
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
4.36
ALogP
6
HBA
0
HBD
79.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16N6
MW 376.42
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.93

Activity Summary

IC50 10 meas. best 8.4
Ki 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.4 8.4 4.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 Ki 8.4 8.4 4.0 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B
CHEMBL290
 IC50 7.06 7.06 88.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL2304402
 IC50 6.54 6.54 287.0 1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 6.37 6.37 432.0 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 IC50 6.33 6.33 462.0 1
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
CHEMBL2717
 IC50 6.02 6.02 963.0 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 5.83 5.83 1480.0 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 5.75 5.75 1800.0 1
3',5'-cyclic-AMP phosphodiesterase 4C
CHEMBL291
 IC50 5.71 5.71 1970.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 5.69 5.69 2060.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 22.0 mL.min-1.kg-1 Rattus norvegicus
CL 17.9 mL.min-1.g-1 Homo sapiens
F 13.0 % Rattus norvegicus
T1/2 4.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 4.0 nM 8.4 Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA 23944843
Hepatocyte growth factor receptor Ki = 4.0 nM 8.4 Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) usin... 23944843
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B IC50 = 88.0 nM 7.06 Inhibition of PDE3B (unknown origin) 23944843
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 287.0 nM 6.54 Inhibition of PDE5 (unknown origin) 23944843
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 432.0 nM 6.37 Inhibition of PDE10 (unknown origin) 23944843
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 462.0 nM 6.33 Inhibition of PDE1A (unknown origin) 23944843
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 963.0 nM 6.02 Inhibition of PDE11 (unknown origin) 23944843
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 1480.0 nM 5.83 Inhibition of PDE1C (unknown origin) 23944843
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 1800.0 nM 5.75 Inhibition of PDE3A (unknown origin) 23944843
3',5'-cyclic-AMP phosphodiesterase 4C IC50 = 1970.0 nM 5.71 Inhibition of PDE4C (unknown origin) 23944843
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 2060.0 nM 5.69 Inhibition of PDE4D (unknown origin) 23944843

Literature References

PubMed DOI Target Context # Activities
23944843 10.1021/jm400926x Rattus norvegicus 4
23944843 10.1021/jm400926x No relevant target 2
23944843 10.1021/jm400926x Hepatocyte growth factor receptor 2
23944843 10.1021/jm400926x Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1
23944843 10.1021/jm400926x cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
23944843 10.1021/jm400926x cGMP-specific 3',5'-cyclic phosphodiesterase 1
23944843 10.1021/jm400926x 3',5'-cyclic-AMP phosphodiesterase 4D 1
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 Liver microsomes 1

Data from ChEMBL 36 via Core Engine