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Compound Detail

CHEMBL3590123

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C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccnn2C)ncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3590123
Phase Preclinical
Structure Type MOL
InChI Key WXMCOSHTOJTIFK-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

369.8
MW (Da)
3.48
ALogP
7
HBA
3
HBD
96.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16ClN7O
MW 369.82
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.62

Activity Summary

IC50 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 8.0 7.7367 9.9 3
A-375
CHEMBL613859
 IC50 7.04 7.04 91.0 1
Mitogen-activated protein kinase; ERK1/ERK2
CHEMBL1907606
 IC50 6.92 6.92 120.0 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 6.92 6.92 120.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 42.0 mL.min-1.g-1 Homo sapiens
CL 120.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 1 IC50 = 9.9 nM 8.0 Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrat... 25977981
Mitogen-activated protein kinase 1 IC50 = 13.0 nM 7.89 Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrat... 25977981
Mitogen-activated protein kinase 1 IC50 = 48.0 nM 7.32 Inhibition of ERK2 in human A375 cells harboring B-RAF V600E mutant assessed as ... 25977981
A-375 IC50 = 91.0 nM 7.04 Antiproliferative activity against human A375 cells harboring B-RAF V600E mutant... 25977981
Mitogen-activated protein kinase; ERK1/ERK2 IC50 = 120.0 nM 6.92 Inhibition of ERK1/2 in human A375 cells harboring B-RAF V600E mutant assessed a... 25977981
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 120.0 nM 6.92 Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme fo... 25977981

Literature References

PubMed DOI Target Context # Activities
25977981 10.1021/acs.jmedchem.5b00466 Unchecked 7
25977981 10.1021/acs.jmedchem.5b00466 Mitogen-activated protein kinase 1 3
25977981 10.1021/acs.jmedchem.5b00466 No relevant target 2
25977981 10.1021/acs.jmedchem.5b00466 Mitogen-activated protein kinase; ERK1/ERK2 1
25977981 10.1021/acs.jmedchem.5b00466 A-375 1
25977981 10.1021/acs.jmedchem.5b00466 Dual specificity mitogen-activated protein kinase kinase 1 1
25977981 10.1021/acs.jmedchem.5b00466 Liver microsome 1
25977981 10.1021/acs.jmedchem.5b00466 Hepatocyte 1

Data from ChEMBL 36 via Core Engine