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Compound Detail

CHEMBL313202

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CC(C)(C)c1cc(NC(=O)Nc2ccccn2)n(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313202
Phase Preclinical
Structure Type MOL
InChI Key VXANPYYWKLKCMA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
4.21
ALogP
4
HBA
2
HBD
71.8
PSA (Ų)
0.75
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 C19H21N5O
MW 335.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.03

Activity Summary

Kd 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 Kd 6.4 6.4 400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 Kd = 400.0 nM 6.4 Evaluated for inhibition of human mitogen-activated protein kinase p38 15115396
MAP kinase p38 Kd = 400.0 nM 6.4 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 2
15115396 10.1021/jm0304358 MAP kinase p38 1

Data from ChEMBL 36 via Core Engine