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Compound Detail

CHEMBL4172764

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Cc1cc(NCCN2CCCCC2)nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4172764
Phase Preclinical
Structure Type MOL
InChI Key SIOPPTKDMIHEDM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
6.00
ALogP
4
HBA
2
HBD
57.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26Cl2N4O
MW 457.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.97

Activity Summary

IC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.92 5.92 1190.0 1
SK-BR-3
CHEMBL613834
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1190.0 nM 5.92 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 29028527
SK-BR-3 IC50 = 1800.0 nM 5.75 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 16
29028527 10.1016/j.ejmech.2017.07.080 4T1 4
29028527 10.1016/j.ejmech.2017.07.080 No relevant target 3
29028527 10.1016/j.ejmech.2017.07.080 Heat shock protein HSP90 3
29028527 10.1016/j.ejmech.2017.07.080 Mus musculus 2
29028527 10.1016/j.ejmech.2017.07.080 SK-BR-3 1

Data from ChEMBL 36 via Core Engine