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Compound Detail

CHEMBL3759288

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Cc1nc(NC(=O)c2cc(CNC(=O)C(C)C)cnc2C(F)F)[nH]c1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3759288
Phase Preclinical
Structure Type MOL
InChI Key LMCSFTUFVXHNEA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

461.9
MW (Da)
4.90
ALogP
4
HBA
3
HBD
99.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClF2N5O2
MW 461.90
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.40

Activity Summary

IC50 2 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E synthase
CHEMBL5658
 IC50 7.41 7.225 39.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E synthase IC50 = 39.0 nM 7.41 Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 ... 26653180
Prostaglandin E synthase IC50 = 91.0 nM 7.04 Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of... 26653180

Literature References

PubMed DOI Target Context # Activities
26653180 10.1021/acs.jmedchem.5b01249 Prostaglandin E synthase 4
26653180 10.1021/acs.jmedchem.5b01249 Cytochrome P450 3A4 2

Data from ChEMBL 36 via Core Engine