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Compound Detail

CHEMBL566605

CIS-10,11-CYCLOPROPYL-12-OXO-CALANOLIDE A
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CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H]1C[C@H]1C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL566605
Name CIS-10,11-CYCLOPROPYL-12-OXO-CALANOLIDE A
Phase Preclinical
Structure Type MOL
InChI Key AVTPWFGFXAGIEH-OLZOCXBDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.89
ALogP
5
HBA
0
HBD
65.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20O5
MW 352.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 2.43

Activity Summary

EC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.85 7.85 14.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 14.1 nM 7.85 Antiviral activity against 100 TCID50 HIV1 infected in human TZM-b1 cells assess... 20050672

Literature References

PubMed DOI Target Context # Activities
20050672 10.1021/jm901653e Human immunodeficiency virus 1 1
20050672 10.1021/jm901653e Unchecked 1
20050672 10.1021/jm901653e Vero 1

Data from ChEMBL 36 via Core Engine