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Compound Detail

CHEMBL4208292

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C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C\c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4208292
Phase Preclinical
Structure Type MOL
InChI Key VOQSZICWRNPAMF-BJFYAKIESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

604.9
MW (Da)
8.67
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.14
QED
2
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 C39H56O5
MW 604.87
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness 2.76

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-2
CHEMBL614917
 IC50 5.7 5.7 2000.0 1
SK-OV-3
CHEMBL614925
 IC50 5.08 5.08 8400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-2 IC50 = 2000.0 nM 5.7 Cytotoxicity against human SK-MEL-2 cells assessed as inhibition of cell growth ... 28358502
SK-OV-3 IC50 = 8400.0 nM 5.08 Cytotoxicity against human SKOV3 cells assessed as inhibition of cell growth by ... 28358502

Literature References

PubMed DOI Target Context # Activities
28358502 10.1021/acs.jnatprod.7b00111 A549 1
28358502 10.1021/acs.jnatprod.7b00111 SK-OV-3 1
28358502 10.1021/acs.jnatprod.7b00111 SK-MEL-2 1
28358502 10.1021/acs.jnatprod.7b00111 HCT-15 1

Data from ChEMBL 36 via Core Engine