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Compound Detail

CHEMBL3350288

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C[C@@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3350288
Phase Preclinical
Structure Type MOL
InChI Key PXWSOXCFMXFTSE-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

385.3
MW (Da)
5.17
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.69
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 C19H22Cl2O4
MW 385.29
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.60

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Felis catus
CHEMBL612670
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Felis catus IC50 = 250.0 nM 6.6 In vitro inhibition of HCO3- stimulated swelling in cat cerebrocortical tissue s... 7086844

Literature References

PubMed DOI Target Context # Activities
7086844 10.1021/jm00347a017 No relevant target 2
7086844 10.1021/jm00347a017 Rattus norvegicus 1
7086844 10.1021/jm00347a017 Canis familiaris 1
7086844 10.1021/jm00347a017 Felis catus 1

Data from ChEMBL 36 via Core Engine