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Compound Detail

CHEMBL1926710

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CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc(Cl)c2Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1926710
Phase Preclinical
Structure Type MOL
InChI Key KYVQQNOHFDBOMV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

483.4
MW (Da)
4.96
ALogP
4
HBA
3
HBD
90.5
PSA (Ų)
0.58
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 C21H24Cl2N4O3S
MW 483.42
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.73

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.0 8.0 10.0 1
PBMC
CHEMBL613107
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 10.0 nM 8.0 Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 su... 22014550
PBMC IC50 = 250.0 nM 6.6 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... 22014550

Literature References

PubMed DOI Target Context # Activities
22014550 10.1016/j.bmcl.2011.09.078 Mitogen-activated protein kinase 14 1
22014550 10.1016/j.bmcl.2011.09.078 PBMC 1
22014550 10.1016/j.bmcl.2011.09.078 Unchecked 1

Data from ChEMBL 36 via Core Engine