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Compound Detail

CHEMBL3287936

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C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(OCCN5CCCCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287936
Phase Preclinical
Structure Type MOL
InChI Key CBHRNUFGOXNKJE-ASDQOZNMSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
4.68
ALogP
5
HBA
1
HBD
75.8
PSA (Ų)
0.54
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 C25H36N2O4
MW 428.57
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.47

Activity Summary

IC50 9 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.5 5.5 3200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.5 5.3467 3200.0 3
AU565
CHEMBL1075393
 IC50 5.44 5.44 3600.0 1
MCF7
CHEMBL387
 IC50 5.34 5.34 4600.0 1
HepG2
CHEMBL395
 IC50 5.31 5.31 4900.0 1
HeLa
CHEMBL399
 IC50 5.12 5.12 7600.0 1
MDA-MB-231
CHEMBL400
 IC50 5.06 5.06 8800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3200.0 nM 5.5 Anticancer against human Hepa1-6 cells assessed as cell viability after 48 hrs b... 24946145
HT-29 IC50 = 3200.0 nM 5.5 Anticancer against human HT-29 cells assessed as cell viability after 48 hrs by ... 24946145
AU565 IC50 = 3600.0 nM 5.44 Anticancer against human ER-negative AU565 cells assessed as cell viability afte... 24946145
NON-PROTEIN TARGET IC50 = 3700.0 nM 5.43 Anticancer against human Hep3B cells assessed as cell viability after 48 hrs by ... 24946145
MCF7 IC50 = 4600.0 nM 5.34 Anticancer against human ER-positive MCF7 cells assessed as cell viability after... 24946145
HepG2 IC50 = 4900.0 nM 5.31 Anticancer against human HepG2 cells assessed as cell viability after 48 hrs by ... 24946145
HeLa IC50 = 7600.0 nM 5.12 Anticancer against human HeLa cells assessed as cell viability after 48 hrs by S... 24946145
NON-PROTEIN TARGET IC50 = 7700.0 nM 5.11 Anticancer against human ER-positive MCF7L cells assessed as cell viability afte... 24946145
MDA-MB-231 IC50 = 8800.0 nM 5.06 Anticancer against human ER-positive MDA-MB-231 cells assessed as cell viability... 24946145

Literature References

PubMed DOI Target Context # Activities
24946145 10.1016/j.ejmech.2014.06.010 NON-PROTEIN TARGET 3
24946145 10.1016/j.ejmech.2014.06.010 HeLa 3
24946145 10.1016/j.ejmech.2014.06.010 HepG2 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 MCF7 1
24946145 10.1016/j.ejmech.2014.06.010 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine