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Compound Detail

CHEMBL495810

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C=C(C)C(=O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495810
Phase Preclinical
Structure Type MOL
InChI Key DJEHHOPRZXJCAP-JCWSCRSNSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

438.7
MW (Da)
7.56
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H46O2
MW 438.70
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 3.04

Activity Summary

IC50 3 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-1
CHEMBL614916
 IC50 4.8 4.8 15860.0 1
HeLa
CHEMBL399
 IC50 4.61 4.61 24840.0 1
MCF7
CHEMBL387
 IC50 4.51 4.51 30910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-1 IC50 = 15860.0 nM 4.8 Cytotoxicity against human SK-MEL-1 cells by MTT assay 19447618
HeLa IC50 = 24840.0 nM 4.61 Cytotoxicity against human HeLa cells by MTT assay 19447618
MCF7 IC50 = 30910.0 nM 4.51 Cytotoxicity against human MCF7 cells by MTT assay 19447618

Literature References

PubMed DOI Target Context # Activities
19447618 10.1016/j.bmcl.2009.04.129 RAW264.7 2
19447618 10.1016/j.bmcl.2009.04.129 SK-MEL-1 1
19447618 10.1016/j.bmcl.2009.04.129 MCF7 1
19447618 10.1016/j.bmcl.2009.04.129 HeLa 1

Data from ChEMBL 36 via Core Engine