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Compound Detail

CHEMBL600845

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O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL600845
Phase Preclinical
Structure Type MOL
InChI Key KUCCLNUULUDKNX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
5.43
ALogP
4
HBA
1
HBD
63.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15F3N2O2S
MW 440.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.87

Activity Summary

IC50 2 meas. best 9.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 9.32 8.825 0.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 0.48 nM 9.32 Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells 20022749
Prostaglandin D2 receptor 2 IC50 = 4.7 nM 8.33 Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed... 20022749

Literature References

PubMed DOI Target Context # Activities
20022749 10.1016/j.bmcl.2009.12.015 Prostaglandin D2 receptor 2 3

Data from ChEMBL 36 via Core Engine