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Compound Detail

CHEMBL4097148

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CCOCO[C@]12CCC[C@]3(CO1)c1ccc(C(C)C)c(OC)c1C(=O)C[C@@H]23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097148
Phase Preclinical
Structure Type MOL
InChI Key MGNHTUPGFKATQX-COPCDDAFSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
4.18
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30O5
MW 374.48
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.43

Activity Summary

IC50 10 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.96 5.96 1100.0 1
HCT-116
CHEMBL394
 IC50 5.96 5.96 1100.0 1
MDA-MB-231
CHEMBL400
 IC50 5.96 5.96 1100.0 1
LNCaP
CHEMBL612518
 IC50 5.96 5.96 1100.0 1
SK-BR-3
CHEMBL613834
 IC50 5.96 5.96 1100.0 1
A549
CHEMBL392
 IC50 5.88 5.88 1320.0 1
SK-OV-3
CHEMBL614925
 IC50 5.8 5.8 1570.0 1
PC-3
CHEMBL390
 IC50 5.59 5.59 2580.0 1
L02
CHEMBL4296457
 IC50 4.79 4.79 16100.0 1
HFF
CHEMBL614071
 IC50 4.79 4.79 16100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1100.0 nM 5.96 Cytotoxic activity against human HCT116 cells assessed as reduction in cell viab... 28011223
MDA-MB-231 IC50 = 1100.0 nM 5.96 Cytotoxic activity against human MDA-MB-231 cells assessed as reduction in cell ... 28011223
SK-BR-3 IC50 = 1100.0 nM 5.96 Cytotoxic activity against human SKBR3 cells assessed as reduction in cell viabi... 28011223
MCF7 IC50 = 1100.0 nM 5.96 Cytotoxic activity against human MCF7 cells assessed as reduction in cell viabil... 28011223
LNCaP IC50 = 1100.0 nM 5.96 Cytotoxic activity against human LNCAP cells assessed as reduction in cell viabi... 28011223
A549 IC50 = 1320.0 nM 5.88 Cytotoxic activity against human A549 cells assessed as reduction in cell viabil... 28011223
SK-OV-3 IC50 = 1570.0 nM 5.8 Cytotoxic activity against human SKOV3 cells assessed as reduction in cell viabi... 28011223
PC-3 IC50 = 2580.0 nM 5.59 Cytotoxic activity against human PC3 cells assessed as reduction in cell viabili... 28011223
HFF IC50 = 16100.0 nM 4.79 Cytotoxic activity against HFF cells assessed as reduction in cell viability 28011223
L02 IC50 = 16100.0 nM 4.79 Cytotoxic activity against human HL7702 cells 28011223

Literature References

PubMed DOI Target Context # Activities
28011223 10.1016/j.bmcl.2016.12.032 A549 14
28011223 10.1016/j.bmcl.2016.12.032 SK-OV-3 1
28011223 10.1016/j.bmcl.2016.12.032 PC-3 1
28011223 10.1016/j.bmcl.2016.12.032 HCT-116 1
28011223 10.1016/j.bmcl.2016.12.032 MDA-MB-231 1
28011223 10.1016/j.bmcl.2016.12.032 SK-BR-3 1
28011223 10.1016/j.bmcl.2016.12.032 MCF7 1
28011223 10.1016/j.bmcl.2016.12.032 LNCaP 1
28011223 10.1016/j.bmcl.2016.12.032 HFF 1
28011223 10.1016/j.bmcl.2016.12.032 L02 1
28011223 10.1016/j.bmcl.2016.12.032 Unchecked 1

Data from ChEMBL 36 via Core Engine