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Compound Detail

CHEMBL92788

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O=C1NCc2nc(Sc3ccc(F)cc3F)ccc2N1c1c(Cl)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92788
Phase Preclinical
Structure Type MOL
InChI Key SBYHQPVTFYWZBH-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

438.3
MW (Da)
6.18
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.53
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 C19H11Cl2F2N3OS
MW 438.29
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.44

Activity Summary

IC50 6 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.6 7.6 25.0 2
MAP kinase p38
CHEMBL2094115
 IC50 7.52 7.52 30.0 1
Mitogen-activated protein kinase 11
CHEMBL3961
 IC50 6.6 6.6 250.0 2
MAP kinase p38
CHEMBL2111473
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 25.0 nM 7.6 Inhibitory activity against Mitogen-activated protein kinase p38 alpha 14592489
Mitogen-activated protein kinase 14 IC50 = 25.0 nM 7.6 Inhibitory activity against Mitogen-activated protein kinase p38 alpha 14592489
MAP kinase p38 IC50 = 30.0 nM 7.52 Inhibition of p38 16945533
Mitogen-activated protein kinase 11 IC50 = 250.0 nM 6.6 Inhibitory activity against mitogen-activated protein kinase p38 beta 14592489
Mitogen-activated protein kinase 11 IC50 = 250.0 nM 6.6 Inhibitory activity against mitogen-activated protein kinase p38 beta 14592489
MAP kinase p38 IC50 = 700.0 nM 6.16 Inhibitory activity against mouse Mitogen-activated protein kinase p38 12482438

Literature References

PubMed DOI Target Context # Activities
14592489 10.1016/j.bmcl.2003.08.059 Mitogen-activated protein kinase 14 3
12482438 10.1016/s0960-894x(02)00876-4 MAP kinase p38 2
14592489 10.1016/j.bmcl.2003.08.059 Mitogen-activated protein kinase 11 2
16945533 10.1016/j.bmcl.2006.08.074 MAP kinase p38 1

Data from ChEMBL 36 via Core Engine