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Compound Detail

CHEMBL4583918

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3OC(=O)CSc3nc5cc(F)ccc5o3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4583918
Phase Preclinical
Structure Type MOL
InChI Key WPQDBRSATLBNTE-AYWMBGQKSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

865.9
MW (Da)
5.38
ALogP
18
HBA
2
HBD
192.9
PSA (Ų)
0.13
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H36FNO15S2
MW 865.86
Aromatic Rings 5
Heavy Atoms 60
NP-Likeness 0.57

Activity Summary

IC50 8 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.0 6.0 1000.0 1
HepG2
CHEMBL395
 IC50 5.77 5.77 1700.0 1
A549
CHEMBL392
 IC50 5.57 5.57 2700.0 1
MCF7
CHEMBL387
 IC50 5.4 5.4 4000.0 1
HMEC
CHEMBL614734
 IC50 4.84 4.84 14300.0 1
MRC5
CHEMBL614181
 IC50 4.8 4.8 15800.0 1
L02
CHEMBL4296457
 IC50 4.76 4.76 17300.0 1
Unchecked
CHEMBL612545
 IC50 4.67 4.67 21300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1000.0 nM 6.0 Anticancer activity against human HeLa cells assessed as inhibition of cell prol... 32084316
HepG2 IC50 = 1700.0 nM 5.77 Anticancer activity against human HepG2 cells assessed as inhibition of cell pro... 32084316
A549 IC50 = 2700.0 nM 5.57 Anticancer activity against human A549 cells assessed as inhibition of cell prol... 32084316
MCF7 IC50 = 4000.0 nM 5.4 Anticancer activity against human MCF7 cells assessed as inhibition of cell prol... 32084316
HMEC IC50 = 14300.0 nM 4.84 Cytotoxicity against human HMEC cells assessed as inhibition of cell proliferati... 32084316
MRC5 IC50 = 15800.0 nM 4.8 Cytotoxicity against human MRC5 cells assessed as inhibition of cell proliferati... 32084316
L02 IC50 = 17300.0 nM 4.76 Cytotoxicity against human HL7702 cells assessed as inhibition of cell prolifera... 32084316
Unchecked IC50 = 21300.0 nM 4.67 Cytotoxicity against human H8 cells assessed as inhibition of cell proliferation... 32084316

Literature References

PubMed DOI Target Context # Activities
32084316 10.1021/acs.jmedchem.9b01354 HepG2 1
32084316 10.1021/acs.jmedchem.9b01354 L02 1
32084316 10.1021/acs.jmedchem.9b01354 A549 1
32084316 10.1021/acs.jmedchem.9b01354 MRC5 1
32084316 10.1021/acs.jmedchem.9b01354 MCF7 1
32084316 10.1021/acs.jmedchem.9b01354 HMEC 1
32084316 10.1021/acs.jmedchem.9b01354 HeLa 1
32084316 10.1021/acs.jmedchem.9b01354 Unchecked 1

Data from ChEMBL 36 via Core Engine