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

CHEMBL1089534

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
Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3cc(F)ccc3F)c2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1089534
Phase Preclinical
Structure Type MOL
InChI Key DZWDCMBTFCPAEB-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
3.87
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20F2N4O2
MW 434.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.54

Activity Summary

IC50 2 meas. best 8.8
Ki 1 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 8.8 8.8 1.6 1
Mitogen-activated protein kinase 14
CHEMBL260
 Ki 8.72 8.72 1.9 1
Blood
CHEMBL613416
 IC50 8.43 8.43 3.7 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 782.0 ng.hr.mL-1 Rattus norvegicus
CL 4.117 mL.min-1.kg-1 Rattus norvegicus
F 10.0 % Rattus norvegicus
T1/2 2.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 1.6 nM 8.8 Inhibition of LPS-induced TNFalpha production in human THP1 cells after 3 hrs 20218619
Mitogen-activated protein kinase 14 Ki = 1.9 nM 8.72 Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 h... 20218619
Blood IC50 = 3.7 nM 8.43 Inhibition of IL-8 production in TNFalpha challenged human whole blood after 16 ... 20218619

Literature References

PubMed DOI Target Context # Activities
20218619 10.1021/jm100095x Rattus norvegicus 5
20218619 10.1021/jm100095x Mitogen-activated protein kinase 14 1
20218619 10.1021/jm100095x THP-1 1
20218619 10.1021/jm100095x Blood 1

Data from ChEMBL 36 via Core Engine