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Compound Detail

CHEMBL167244

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CCC12CCC(=O)C=C1c1c(cc(OCC(=O)OC(C)(C)C(=O)O)c(Cl)c1Cl)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL167244
Phase Preclinical
Structure Type MOL
InChI Key FCMFHRKOMAFJBJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

441.3
MW (Da)
4.48
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22Cl2O6
MW 441.31
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.71

Activity Summary

IC50 2 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Felis catus
CHEMBL612670
 IC50 9.3 9.15 0.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Felis catus IC50 = 0.5 nM 9.3 In vitro concentration required for 50% inhibition of swelling of cat cerebrocor... 3701792
Felis catus IC50 = 1.0 nM 9.0 In vitro concentration required for 50% inhibition of swelling of cat cerebrocor... 3701792

Literature References

PubMed DOI Target Context # Activities
3701792 10.1021/jm00155a038 No relevant target 4
3701792 10.1021/jm00155a038 Felis catus 2

Data from ChEMBL 36 via Core Engine