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Compound Detail

CHEMBL605148

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COc1ccc(C(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL605148
Phase Preclinical
Structure Type MOL
InChI Key FONANTIGBWSYGE-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
5.77
ALogP
4
HBA
1
HBD
59.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20FNO3S
MW 433.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.80

Activity Summary

IC50 2 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 8.44 7.975 3.6 2

Pharmacokinetic Data

Parameter Value Units Species
CL 70.0 mL.min-1.kg-1 Rattus norvegicus
F 81.0 % Rattus norvegicus
T1/2 8.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 3.6 nM 8.44 Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells 20022749
Prostaglandin D2 receptor 2 IC50 = 31.0 nM 7.51 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
20022749 10.1016/j.bmcl.2009.12.015 No relevant target 3
20022749 10.1016/j.bmcl.2009.12.015 Rattus norvegicus 3
20022749 10.1016/j.bmcl.2009.12.015 ADMET 2
20022749 10.1016/j.bmcl.2009.12.015 Plasma 1
20022749 10.1016/j.bmcl.2009.12.015 Caco-2 1
20022749 10.1016/j.bmcl.2009.12.015 Cytochrome P450 2D6 1
20022749 10.1016/j.bmcl.2009.12.015 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine