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Compound Detail

CHEMBL359113

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CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCN1c2ccccc2Sc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL359113
Phase Preclinical
Structure Type MOL
InChI Key POBFFGWAFRDDDN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

453.0
MW (Da)
6.31
ALogP
4
HBA
1
HBD
41.6
PSA (Ų)
0.43
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 C25H25ClN2O2S
MW 453.01
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 1300.0 nM 5.89 Inhibitory activity was evaluated against human Prostaglandin G/H synthase 2 was... 9871612

Literature References

PubMed DOI Target Context # Activities
9871612 10.1016/s0960-894x(98)00068-7 Prostaglandin G/H synthase 1 2
9871612 10.1016/s0960-894x(98)00068-7 Prostaglandin G/H synthase 2 2

Data from ChEMBL 36 via Core Engine