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Compound Detail

CHEMBL103676

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CC(C)(C)c1cc(/N=C(\S)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103676
Phase Preclinical
Structure Type MOL
InChI Key KRYNJPWYYDQKNN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

384.9
MW (Da)
5.85
ALogP
3
HBA
2
HBD
42.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN4S
MW 384.94
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.64

Activity Summary

Kd 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 Kd 6.28 6.28 530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 Kd = 530.0 nM 6.28 Binding affinity for human recombinant Mitogen-activated protein kinase p38 in a... 12086485

Literature References

PubMed DOI Target Context # Activities
12086485 10.1021/jm020057r MAP kinase p38 1

Data from ChEMBL 36 via Core Engine