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Compound Detail

CHEMBL91730

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Oc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91730
Phase Preclinical
Structure Type MOL
InChI Key FNKVMIBWGQCPFN-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

365.8
MW (Da)
5.10
ALogP
4
HBA
1
HBD
50.9
PSA (Ų)
0.55
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 C20H13ClFN3O
MW 365.80
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.41

Activity Summary

IC50 4 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL4825
 IC50 7.46 7.46 35.0 1
Unchecked
CHEMBL612545
 IC50 7.46 7.46 35.0 2
THP-1
CHEMBL614245
 IC50 5.37 5.37 4224.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 35.0 nM 7.46 Inhibitory potency evaluated against rat p38 kinase 9873604
Unchecked IC50 = 35.0 nM 7.46 Inhibition of Mitogen-activated protein kinase p38 alpha 15837310
Unchecked IC50 = 35.0 nM 7.46 Inhibition of p38 MAP kinase 18077363
THP-1 IC50 = 4224.0 nM 5.37 Inhibitory activity against lipopolysaccharide stimulated TNF-alpha production i... 15837310

Literature References

PubMed DOI Target Context # Activities
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Dual specificity mitogen-activated protein kinase kinase 1 2
23398362 10.1042/bj20121418 Aurora kinase A 2
23398362 10.1042/bj20121418 Mitogen-activated protein kinase 10 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 5 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 4 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Calcium/calmodulin-dependent protein kinase type 1D 2
23398362 10.1042/bj20121418 Casein kinase I isoform delta 2
23398362 10.1042/bj20121418 Casein kinase I isoform gamma-3 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase WNK2 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek7 2
23398362 10.1042/bj20121418 SRSF protein kinase 3 2

Data from ChEMBL 36 via Core Engine