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Compound Detail

CHEMBL509927

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C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509927
Phase Preclinical
Structure Type MOL
InChI Key SSPIYZIPEZMJMM-XPNFMVRMSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

749.0
MW (Da)
4.23
ALogP
11
HBA
6
HBD
175.4
PSA (Ų)
0.13
QED
3
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H68O11
MW 748.99
Aromatic Rings 0
Heavy Atoms 53
NP-Likeness 2.48

Activity Summary

IC50 8 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.31 5.31 4900.0 2
MCF7
CHEMBL387
 IC50 5.22 5.22 6000.0 1
PC-3
CHEMBL390
 IC50 5.14 5.14 7200.0 1
A549
CHEMBL392
 IC50 5.14 5.14 7200.0 2
DLD-1
CHEMBL614285
 IC50 5.14 5.14 7300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 4900.0 nM 5.31 Cytotoxicity against human WS1 cells after 48 hrs by resazurin reduction test 19200744
ADMET IC50 = 4900.0 nM 5.31 Cytotoxicity against human WS1 cells after 48 hrs 19115839
MCF7 IC50 = 6000.0 nM 5.22 Cytotoxicity against human MCF7 cells after 48 hrs 19115839
A549 IC50 = 7200.0 nM 5.14 Cytotoxicity against human A549 cells after 48 hrs by resazurin reduction test 19200744
DLD-1 IC50 = 7300.0 nM 5.14 Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction test 19200744
A549 IC50 = 7200.0 nM 5.14 Cytotoxicity against human A549 cells after 48 hrs 19115839
DLD-1 IC50 = 7300.0 nM 5.14 Cytotoxicity against human DLD1 cells after 48 hrs 19115839
PC-3 IC50 = 7200.0 nM 5.14 Cytotoxicity against human PC3 cells after 48 hrs 19115839

Literature References

PubMed DOI Target Context # Activities
19200744 10.1016/j.bmc.2009.01.022 ADMET 3
19200744 10.1016/j.bmc.2009.01.022 A549 2
19200744 10.1016/j.bmc.2009.01.022 DLD-1 2
19115839 10.1021/np800579x A549 1
19115839 10.1021/np800579x DLD-1 1
19115839 10.1021/np800579x MCF7 1
19115839 10.1021/np800579x PC-3 1
19115839 10.1021/np800579x ADMET 1

Data from ChEMBL 36 via Core Engine