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Compound Detail

CHEMBL314023

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CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314023
Phase Preclinical
Structure Type MOL
InChI Key HPLMNCNOXZFBBD-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
4.81
ALogP
3
HBA
2
HBD
59.0
PSA (Ų)
0.72
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 C20H22N4O
MW 334.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.86

Activity Summary

Kd 2 meas. best 7.89
EC50 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 Kd 7.89 7.89 13.0 2
MAP kinase p38
CHEMBL2094115
 EC50 6.14 6.14 730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 Kd = 13.0 nM 7.89 Evaluated for inhibition of human mitogen-activated protein kinase p38 15115396
MAP kinase p38 Kd = 13.0 nM 7.89 Binding affinity for human recombinant Mitogen-activated protein kinase p38 in a... 12086485
MAP kinase p38 EC50 = 730.0 nM 6.14 Inhibition of LPS-induced tumor necrosis factor-alpha (TNF-alpha) production in ... 12086485

Literature References

PubMed DOI Target Context # Activities
12086485 10.1021/jm020057r MAP kinase p38 2
12086485 10.1021/jm020057r Mus musculus 2
15115396 10.1021/jm0304358 MAP kinase p38 1
33035818 10.1016/j.ejmech.2020.112721 Mitogen-activated protein kinase 14 1
33035818 10.1016/j.ejmech.2020.112721 Mitogen-activated protein kinase 11 1
33035818 10.1016/j.ejmech.2020.112721 Serine/threonine-protein kinase B-raf 1
33035818 10.1016/j.ejmech.2020.112721 Aurora kinase B 1
33035818 10.1016/j.ejmech.2020.112721 STE20-like serine/threonine-protein kinase 1
33035818 10.1016/j.ejmech.2020.112721 Serine/threonine-protein kinase 10 1
33035818 10.1016/j.ejmech.2020.112721 Ephrin type-A receptor 2 1

Data from ChEMBL 36 via Core Engine