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Compound Detail

CHEMBL2111216

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

Basic Information

ChEMBL ID CHEMBL2111216
Phase Preclinical
Structure Type MOL
InChI Key KHKGTPJPBOQECW-JOCHJYFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
6.34
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28Cl2O4
MW 427.37
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.70

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Felis catus
CHEMBL612670
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Felis catus IC50 = 1000.0 nM 6.0 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 Felis catus 1

Data from ChEMBL 36 via Core Engine