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Compound Detail

CHEMBL1627573

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

Basic Information

ChEMBL ID CHEMBL1627573
Phase Preclinical
Structure Type MOL
InChI Key GWIXIEVQSOLTQI-XSSYPUMDSA-N
6
Targets
8
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.52
ALogP
4
HBA
2
HBD
83.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23NO4
MW 317.38
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.41

Activity Summary

IC50 7 meas. best 5.44
EC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 7.47 7.47 33.5 1
HeLa
CHEMBL399
 IC50 5.44 5.44 3600.0 1
HT-29
CHEMBL384
 IC50 5.21 5.21 6200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.98 4.8733 10500.0 3
MDA-MB-231
CHEMBL400
 IC50 4.84 4.84 14600.0 1
HepG2
CHEMBL395
 IC50 4.72 4.72 19000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 3700000.0 M-1 -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 33.5 nM 7.47 Growth response in cultures of MCF-7 (human breast cancer cell line) cells 9357533
HeLa IC50 = 3600.0 nM 5.44 Anticancer against human HeLa cells assessed as cell viability after 48 hrs by S... 24946145
HT-29 IC50 = 6200.0 nM 5.21 Anticancer against human HT-29 cells assessed as cell viability after 48 hrs by ... 24946145
NON-PROTEIN TARGET IC50 = 10500.0 nM 4.98 Anticancer against human Hepa1-6 cells assessed as cell viability after 48 hrs b... 24946145
NON-PROTEIN TARGET IC50 = 12300.0 nM 4.91 Anticancer against human Hep3B cells assessed as cell viability after 48 hrs by ... 24946145
MDA-MB-231 IC50 = 14600.0 nM 4.84 Anticancer against human ER-positive MDA-MB-231 cells assessed as cell viability... 24946145
NON-PROTEIN TARGET IC50 = 18600.0 nM 4.73 Anticancer against human ER-positive MCF7L cells assessed as cell viability afte... 24946145
HepG2 IC50 = 19000.0 nM 4.72 Anticancer against human HepG2 cells assessed as cell viability after 48 hrs by ... 24946145

Literature References

PubMed DOI Target Context # Activities
24946145 10.1016/j.ejmech.2014.06.010 NON-PROTEIN TARGET 3
9357533 10.1021/jm9703294 Estrogen receptor 1
9357533 10.1021/jm9703294 MCF7 1
24946145 10.1016/j.ejmech.2014.06.010 HeLa 1
24946145 10.1016/j.ejmech.2014.06.010 HT-29 1
24946145 10.1016/j.ejmech.2014.06.010 MDA-MB-231 1
24946145 10.1016/j.ejmech.2014.06.010 HepG2 1
24946145 10.1016/j.ejmech.2014.06.010 MCF7 1
24946145 10.1016/j.ejmech.2014.06.010 AU565 1

Data from ChEMBL 36 via Core Engine