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Compound Detail

CHEMBL4170946

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Cc1cc(N2CCCCC2)nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170946
Phase Preclinical
Structure Type MOL
InChI Key VYMLGSQMCBXVFD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.3
MW (Da)
6.09
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.56
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21Cl2N3O
MW 414.34
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.01

Activity Summary

IC50 2 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.51 4.51 31100.0 1
SK-BR-3
CHEMBL613834
 IC50 4.37 4.37 42490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 31100.0 nM 4.51 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 29028527
SK-BR-3 IC50 = 42490.0 nM 4.37 Antiproliferative activity against human SKBR3 cells incubated for 72 hrs by MTT... 29028527

Literature References

PubMed DOI Target Context # Activities
29028527 10.1016/j.ejmech.2017.07.080 MCF7 1
29028527 10.1016/j.ejmech.2017.07.080 SK-BR-3 1

Data from ChEMBL 36 via Core Engine