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Compound Detail

CHEMBL2431150

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C=CC1=CO[C@]23CC[C@H]1[C@@]2(C)CC[C@H]1[C@H]3CC[C@]2(O)C[C@@H](O)CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431150
Phase Preclinical
Structure Type MOL
InChI Key KIRLHPHUEPKCDT-PSYBGMFNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
4.34
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.73
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 C23H34O3
MW 358.52
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 3.09

Activity Summary

IC50 2 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.16 4.16 68700.0 1
ADMET
CHEMBL612558
 IC50 4.1 4.1 79400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 68700.0 nM 4.16 Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay 24050254
ADMET IC50 = 79400.0 nM 4.1 Cytotoxicity against KM mouse splenic lymphocytes 24050254

Literature References

PubMed DOI Target Context # Activities
24050254 10.1021/np400174f Unchecked 1
24050254 10.1021/np400174f ADMET 1
24050254 10.1021/np400174f A549 1
24050254 10.1021/np400174f HepG2 1

Data from ChEMBL 36 via Core Engine