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Compound Detail

CHEMBL4541794

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C[C@@H]1C[C@@H](O)C[C@H]2c3cc(OCc4ccc(Br)cc4)c(OCc4ccc(Br)cc4)cc3CCN12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4541794
Phase Preclinical
Structure Type MOL
InChI Key GRUROWBLEJZLEB-UFKXBGGNSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

587.4
MW (Da)
6.81
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29Br2NO3
MW 587.35
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.29

Activity Summary

IC50 6 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 6.06 6.06 880.0 1
HeLa
CHEMBL399
 IC50 5.94 5.94 1160.0 1
K562
CHEMBL385
 IC50 5.91 5.91 1220.0 1
PC-3
CHEMBL390
 IC50 5.91 5.91 1240.0 1
MCF7
CHEMBL387
 IC50 5.89 5.89 1290.0 1
DU-145
CHEMBL613508
 IC50 5.59 5.59 2580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 880.0 nM 6.06 Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition a... 27077446
HeLa IC50 = 1160.0 nM 5.94 Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 2... 27077446
K562 IC50 = 1220.0 nM 5.91 Cytotoxicity against human K562 cells assessed as cell growth inhibition after 2... 27077446
PC-3 IC50 = 1240.0 nM 5.91 Cytotoxicity against human PC3 cells assessed as cell growth inhibition after 24... 27077446
MCF7 IC50 = 1290.0 nM 5.89 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 2... 27077446
DU-145 IC50 = 2580.0 nM 5.59 Cytotoxicity against human DU145 cells assessed as cell growth inhibition after ... 27077446

Literature References

PubMed DOI Target Context # Activities
27077446 10.1021/acs.jmedchem.6b00484 PC-3 2
27077446 10.1021/acs.jmedchem.6b00484 MDA-MB-231 1
27077446 10.1021/acs.jmedchem.6b00484 HeLa 1
27077446 10.1021/acs.jmedchem.6b00484 K562 1
27077446 10.1021/acs.jmedchem.6b00484 DU-145 1
27077446 10.1021/acs.jmedchem.6b00484 MCF7 1
27077446 10.1021/acs.jmedchem.6b00484 RWPE-1 1

Data from ChEMBL 36 via Core Engine