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Compound Detail

CHEMBL79956

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CC1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL79956
Phase Preclinical
Structure Type MOL
InChI Key RNOJGTHBMJBOSP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

357.2
MW (Da)
4.39
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H18Cl2O4
MW 357.23
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.49

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Felis catus
CHEMBL612670
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Felis catus IC50 = 200.0 nM 6.7 In vitro inhibition of HCO3- stimulated swelling in cat cerebrocortical tissue s... 7086844

Literature References

PubMed DOI Target Context # Activities
7086844 10.1021/jm00347a017 Felis catus 16
915900 10.1021/jm00221a010 Rattus norvegicus 13
915900 10.1021/jm00221a010 Pan troglodytes 6
915900 10.1021/jm00221a010 Canis familiaris 4
7086844 10.1021/jm00347a017 Rattus norvegicus 3
7277396 10.1021/jm00139a020 Pan troglodytes 3
7086844 10.1021/jm00347a017 No relevant target 2
7086844 10.1021/jm00347a017 Unchecked 2
2810334 10.1021/jm00131a008 ADMET 2
7086844 10.1021/jm00347a017 Canis familiaris 1
7086844 10.1021/jm00347a017 Pan troglodytes 1
7086844 10.1021/jm00347a017 Homo sapiens 1
2810334 10.1021/jm00131a008 Canis familiaris 1
7277396 10.1021/jm00139a020 NON-PROTEIN TARGET 1
915900 10.1021/jm00221a010 Mus musculus 1

Data from ChEMBL 36 via Core Engine