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Compound Detail

CHEMBL3287935

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C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(OCCN5CCOCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287935
Phase Preclinical
Structure Type MOL
InChI Key VFIZQJRUXOHSDI-JFDOVZFRSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
3.52
ALogP
6
HBA
1
HBD
85.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34N2O5
MW 430.55
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.32

Activity Summary

IC50 11 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.77 6.77 170.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.52 5.6325 300.0 4
MCF7
CHEMBL387
 IC50 6.22 6.22 600.0 1
AU565
CHEMBL1075393
 IC50 5.64 5.64 2300.0 1
MDA-MB-231
CHEMBL400
 IC50 5.46 5.46 3500.0 1
SK-OV-3
CHEMBL614925
 IC50 5.44 5.44 3640.0 1
HeLa
CHEMBL399
 IC50 5.27 5.27 5400.0 1
HepG2
CHEMBL395
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 170.0 nM 6.77 Anticancer against human HT-29 cells assessed as cell viability after 48 hrs by ... 24946145
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Anticancer against human Hepa1-6 cells assessed as cell viability after 48 hrs b... 24946145
MCF7 IC50 = 600.0 nM 6.22 Anticancer against human ER-positive MCF7 cells assessed as cell viability after... 24946145
AU565 IC50 = 2300.0 nM 5.64 Anticancer against human ER-negative AU565 cells assessed as cell viability afte... 24946145
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 Anticancer against human ER-positive MCF7L cells assessed as cell viability afte... 24946145
MDA-MB-231 IC50 = 3500.0 nM 5.46 Anticancer against human ER-positive MDA-MB-231 cells assessed as cell viability... 24946145
SK-OV-3 IC50 = 3640.0 nM 5.44 Anticancer against human SKOV3 cells overexpressing P-gp assessed as cell viabil... 24946145
NON-PROTEIN TARGET IC50 = 4500.0 nM 5.35 Anticancer against human Hep3B cells assessed as cell viability after 48 hrs by ... 24946145
HeLa IC50 = 5400.0 nM 5.27 Anticancer against human HeLa cells assessed as cell viability after 48 hrs by S... 24946145
HepG2 IC50 = 5900.0 nM 5.23 Anticancer against human HepG2 cells assessed as cell viability after 48 hrs by ... 24946145
NON-PROTEIN TARGET IC50 = 8050.0 nM 5.09 Anticancer against human SKOV3-MDR1-M6/6 cells assessed as cell viability after ... 24946145

Literature References

PubMed DOI Target Context # Activities
24946145 10.1016/j.ejmech.2014.06.010 NON-PROTEIN TARGET 4
24946145 10.1016/j.ejmech.2014.06.010 HepG2 4
24946145 10.1016/j.ejmech.2014.06.010 MCF7 3
24946145 10.1016/j.ejmech.2014.06.010 SK-OV-3 2
24946145 10.1016/j.ejmech.2014.06.010 HeLa 2
24946145 10.1016/j.ejmech.2014.06.010 HT-29 1
24946145 10.1016/j.ejmech.2014.06.010 AU565 1
24946145 10.1016/j.ejmech.2014.06.010 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine