Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL87277

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87277
Phase Preclinical
Structure Type MOL
InChI Key FWIJKWMXNHRSRO-UHFFFAOYSA-N
3
Targets
13
Activities
4
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

306.8
MW (Da)
4.02
ALogP
3
HBA
2
HBD
59.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H19ClN4O
MW 306.80
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.23

Activity Summary

Kd 8 meas. best 6.46
IC50 3 meas. best 6.1
EC50 1 meas. best 5.23
Ki 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 Kd 6.46 6.46 350.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.1 5.1867 794.3 3
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 5.94 5.78 1152.0 6
Mitogen-activated protein kinase 14
CHEMBL2336
 Ki 5.89 5.89 1290.0 1
MAP kinase p38
CHEMBL2094115
 EC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 Kd = 350.0 nM 6.46 Evaluated for inhibition of human mitogen-activated protein kinase p38 15115396
MAP kinase p38 Kd = 350.0 nM 6.46 Binding affinity for human recombinant Mitogen-activated protein kinase p38 in a... 12086485
Mitogen-activated protein kinase 14 IC50 = 794.33 nM 6.1 Inhibition of p38alpha (unknown origin) 29620890
Mitogen-activated protein kinase 14 Kd = 1160.0 nM 5.94 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086
Mitogen-activated protein kinase 14 Kd = 1152.0 nM 5.94 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086
Mitogen-activated protein kinase 14 Kd = 1160.0 nM 5.94 Inhibition of p38alpha kinase 16783341
Mitogen-activated protein kinase 14 Kd = 1190.0 nM 5.92 Binding affinity for Mitogen-activated protein kinase p38 alpha 12941343
Mitogen-activated protein kinase 14 Ki = 1290.0 nM 5.89 Inhibition of kinase tracer 199 binding to mouse inactive p38alpha (2 to 349 res... -
Mitogen-activated protein kinase 14 Kd = 1950.0 nM 5.71 Dissociation constant at Tref against human Mitogen-activated protein kinase p38... 14561086
MAP kinase p38 EC50 = 5900.0 nM 5.23 Inhibition of LPS-induced tumor necrosis factor-alpha (TNF-alpha) production in ... 12086485
Mitogen-activated protein kinase 14 Kd = 5850.0 nM 5.23 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086
Mitogen-activated protein kinase 14 IC50 = 16800.0 nM 4.78 Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl)... 19928858
Mitogen-activated protein kinase 14 IC50 = 21000.0 nM 4.68 Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells... 19928858

Literature References

PubMed DOI Target Context # Activities
14561086 10.1021/jm030120s Mitogen-activated protein kinase 14 4
12941343 10.1016/s0960-894x(03)00656-5 Mitogen-activated protein kinase 14 3
- 10.1039/C6MD00262E Mitogen-activated protein kinase 14 3
12086485 10.1021/jm020057r MAP kinase p38 2
19928858 10.1021/jm901297e Mitogen-activated protein kinase 14 2
15115396 10.1021/jm0304358 MAP kinase p38 1
16783341 10.1038/nchembio799 Mitogen-activated protein kinase 14 1
- 10.6019/CHEMBL3301361 No relevant target 1
29620890 10.1021/acs.jmedchem.8b00180 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine