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Compound Detail

CHEMBL46753

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CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4CC4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46753
Phase Preclinical
Structure Type MOL
InChI Key PJFQBFFCZPPPDQ-GNWIPXQGSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

771.9
MW (Da)
2.30
ALogP
14
HBA
5
HBD
224.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H53NO14
MW 771.86
Aromatic Rings 1
Heavy Atoms 55
NP-Likeness 2.01

Activity Summary

IC50 6 meas. best 10.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WiDr
CHEMBL614647
 IC50 10.57 10.57 0.0 1
Unchecked
CHEMBL612545
 IC50 9.68 9.3 0.2 2
OVCAR-3
CHEMBL614213
 IC50 9.28 9.28 0.5 1
SK-LU-1
CHEMBL614913
 IC50 9.0 9.0 1.0 1
SK-BR-3
CHEMBL613834
 IC50 8.96 8.96 1.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WiDr IC50 = 0.027 nM 10.57 Inhibitory concentration required against WiDr human colon cancer cell line was ... 10397492
Unchecked IC50 = 0.21 nM 9.68 Inhibitory concentration required against Colon320 human colon cancer cell line ... 10397492
OVCAR-3 IC50 = 0.52 nM 9.28 Inhibitory concentration required against OVCAR-3 human ovarian cancer cell line... 10397492
SK-LU-1 IC50 = 1.0 nM 9.0 Inhibitory concentration required against SK-LU-1 human lung cancer cell line wa... 10397492
SK-BR-3 IC50 = 1.1 nM 8.96 Inhibitory concentration required against SK-BR-3 human breast cancer cell line ... 10397492
Unchecked IC50 = 1.2 nM 8.92 Inhibitory concentration required against MKN1 human stomach cancer cell line wa... 10397492

Literature References

PubMed DOI Target Context # Activities
10397492 10.1016/s0960-894x(99)00257-7 Unchecked 8
10397492 10.1016/s0960-894x(99)00257-7 Mus musculus 2
10397492 10.1016/s0960-894x(99)00257-7 SK-LU-1 1
10397492 10.1016/s0960-894x(99)00257-7 OVCAR-3 1
10397492 10.1016/s0960-894x(99)00257-7 SK-BR-3 1
10397492 10.1016/s0960-894x(99)00257-7 WiDr 1

Data from ChEMBL 36 via Core Engine