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Compound Detail

CHEMBL509430

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C=C(C)[C@@H]1CC[C@]2(CO[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 CHEMBL509430
Phase Preclinical
Structure Type MOL
InChI Key KGKUKFARCFUSCY-JUBDGWICSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

735.0
MW (Da)
4.70
ALogP
10
HBA
6
HBD
158.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H70O10
MW 735.01
Aromatic Rings 0
Heavy Atoms 52
NP-Likeness 2.54

Activity Summary

IC50 11 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.97 5.8033 1070.0 3
ADMET
CHEMBL612558
 IC50 5.89 5.89 1300.0 2
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1420.0 1
MCF7
CHEMBL387
 IC50 5.77 5.77 1700.0 1
PC-3
CHEMBL390
 IC50 5.75 5.75 1800.0 1
DLD-1
CHEMBL614285
 IC50 5.72 5.72 1900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1070.0 nM 5.97 Cytotoxicity against human A549 cells assessed as inhibition of cell growth meas... 38718553
ADMET IC50 = 1300.0 nM 5.89 Cytotoxicity against human WS1 cells after 48 hrs by resazurin reduction test 19200744
ADMET IC50 = 1300.0 nM 5.89 Cytotoxicity against human WS1 cells after 48 hrs 19115839
Unchecked IC50 = 1420.0 nM 5.85 Cytotoxicity against human WS1 cells assessed as inhibition of cell growth measu... 38718553
MCF7 IC50 = 1700.0 nM 5.77 Cytotoxicity against human MCF7 cells after 48 hrs 19115839
PC-3 IC50 = 1800.0 nM 5.75 Cytotoxicity against human PC3 cells after 48 hrs 19115839
A549 IC50 = 1900.0 nM 5.72 Cytotoxicity against human A549 cells after 48 hrs by resazurin reduction test 19200744
DLD-1 IC50 = 1900.0 nM 5.72 Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction test 19200744
A549 IC50 = 1900.0 nM 5.72 Cytotoxicity against human A549 cells after 48 hrs 19115839
DLD-1 IC50 = 1900.0 nM 5.72 Cytotoxicity against human DLD1 cells after 48 hrs 19115839
DLD-1 IC50 = 1900.0 nM 5.72 Cytotoxicity against human DLD-1 cells assessed as inhibition of cell growth mea... 38718553

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
38718553 10.1016/j.bmc.2024.117737 A549 1
38718553 10.1016/j.bmc.2024.117737 DLD-1 1
38718553 10.1016/j.bmc.2024.117737 Unchecked 1

Data from ChEMBL 36 via Core Engine