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Compound Detail

CHEMBL316510

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N#CC(=C1/Nc2ccccc2S1)/C(C#N)=C1\Nc2ccccc2S1

Basic Information

ChEMBL ID CHEMBL316510
Phase Preclinical
Structure Type MOL
InChI Key OSZGCNUYXBWVFI-JYFOCSDGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
4.89
ALogP
6
HBA
2
HBD
71.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H10N4S2
MW 346.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
IC50 6.16 6.16 700.0 1
Dual specificity mitogen-activated protein kinase kinase; MEK1/2
CHEMBL2111289
IC50 4.37 4.37 42500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
9873633 10.1016/s0960-894x(98)00522-8 Dual specificity mitogen-activated protein kinase kinase 1 1
9873633 10.1016/s0960-894x(98)00522-8 Dual specificity mitogen-activated protein kinase kinase; MEK1/2 1

Data from ChEMBL 36 via Core Engine