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Compound Detail

CHEMBL4170605

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CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170605
Phase Preclinical
Structure Type MOL
InChI Key ZSSKGAAIGRYCEP-SDDNWOMQSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

456.7
MW (Da)
6.32
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.45
QED
1
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 C30H48O3
MW 456.71
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 3.33

Activity Summary

IC50 5 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.73 4.73 18620.0 1
A549
CHEMBL392
 IC50 4.67 4.67 21240.0 1
DU-145
CHEMBL613508
 IC50 4.58 4.58 26000.0 1
MCF7
CHEMBL387
 IC50 4.54 4.54 28650.0 1
HEK293
CHEMBL614818
 IC50 4.02 4.02 95600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 18620.0 nM 4.73 Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... 28482219
A549 IC50 = 21240.0 nM 4.67 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 28482219
DU-145 IC50 = 26000.0 nM 4.58 Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... 28482219
MCF7 IC50 = 28650.0 nM 4.54 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28482219
HEK293 IC50 = 95600.0 nM 4.02 Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ... 28482219

Literature References

PubMed DOI Target Context # Activities
28482219 10.1016/j.ejmech.2017.04.065 Spodoptera litura 5
28482219 10.1016/j.ejmech.2017.04.065 MCF7 1
28482219 10.1016/j.ejmech.2017.04.065 DU-145 1
28482219 10.1016/j.ejmech.2017.04.065 HEK293 1
28482219 10.1016/j.ejmech.2017.04.065 A549 1
28482219 10.1016/j.ejmech.2017.04.065 HeLa 1

Data from ChEMBL 36 via Core Engine