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Compound Detail

CHEMBL385126

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CC(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385126
Phase Preclinical
Structure Type MOL
InChI Key YYAWOSLKARYYMV-CQSZACIVSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

399.9
MW (Da)
5.19
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClFNO3
MW 399.85
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.52

Activity Summary

Ki 5 meas. best 8.96
IC50 3 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor
CHEMBL4427
 IC50 9.54 8.68 0.3 2
Prostaglandin D2 receptor
CHEMBL4427
 Ki 8.96 8.96 1.1 1
Thromboxane A2 receptor
CHEMBL2069
 Ki 7.85 7.85 14.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 Ki 6.51 6.51 310.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 Ki 5.92 5.92 1200.0 1
Thromboxane A2 receptor
CHEMBL2069
 IC50 5.85 5.85 1400.0 1
Prostacyclin receptor
CHEMBL1995
 Ki 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor IC50 = 0.29 nM 9.54 Activity at human DP receptor in washed platelets assessed as inhibition of PGD2... 17300164
Prostaglandin D2 receptor Ki = 1.1 nM 8.96 Binding affinity to human DP receptor expressed in HEK293 cells 17300164
Thromboxane A2 receptor Ki = 14.0 nM 7.85 Binding affinity to human TP receptor expressed in HEK293 cells 17300164
Prostaglandin D2 receptor IC50 = 15.0 nM 7.82 Activity at human DP receptor in platelet rich plasma assessed as inhibition of ... 17300164
Prostaglandin E2 receptor EP2 subtype Ki = 310.0 nM 6.51 Binding affinity to human EP2 receptor expressed in HEK293 cells 17300164
Prostaglandin E2 receptor EP3 subtype Ki = 1200.0 nM 5.92 Binding affinity to human EP3 receptor expressed in HEK293 cells 17300164
Thromboxane A2 receptor IC50 = 1400.0 nM 5.85 Activity at human TP receptor in platelet rich plasma assessed as inhibition U44... 17300164
Prostacyclin receptor Ki = 14000.0 nM 4.85 Binding affinity to human IP receptor expressed in HEK293 cells 17300164

Literature References

PubMed DOI Target Context # Activities
17300164 10.1021/jm0603668 Prostaglandin D2 receptor 3
17300164 10.1021/jm0603668 Thromboxane A2 receptor 2
17300164 10.1021/jm0603668 Unchecked 2
17300164 10.1021/jm0603668 Prostaglandin E2 receptor EP1 subtype 1
17300164 10.1021/jm0603668 Prostaglandin E2 receptor EP2 subtype 1
17300164 10.1021/jm0603668 Prostaglandin E2 receptor EP3 subtype 1
17300164 10.1021/jm0603668 Prostaglandin E2 receptor EP4 subtype 1
17300164 10.1021/jm0603668 Prostaglandin F2-alpha receptor 1
17300164 10.1021/jm0603668 Prostacyclin receptor 1
17300164 10.1021/jm0603668 Hepatocyte 1

Data from ChEMBL 36 via Core Engine