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Compound Detail

CHEMBL388791

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C[C@@]12CCC(=O)[C@](C)(CO)[C@H]1CC[C@@]13CC4[C@H](C[C@H]12)[C@]4(C)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388791
Phase Preclinical
Structure Type MOL
InChI Key GEANNTVLCDDBTE-TXXJSFQBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

302.5
MW (Da)
3.82
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H30O2
MW 302.46
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 3.85

Activity Summary

IC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 IC50 5.2 5.2 6300.0 1
HeLa
CHEMBL399
 IC50 4.39 4.39 40400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta IC50 = 6300.0 nM 5.2 Vasorelaxant activity against KCl-induced contraction in Wistar rat aorta 17547457
HeLa IC50 = 40400.0 nM 4.39 Cytotoxicity against human HeLa cells by MTT method 17547457

Literature References

PubMed DOI Target Context # Activities
17547457 10.1021/np0603976 Aorta 2
17547457 10.1021/np0603976 HeLa 1

Data from ChEMBL 36 via Core Engine