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Compound Detail

CHEMBL4169329

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Cc1cc(NCCN2CCN(C)CC2)nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4169329
Phase Preclinical
Structure Type MOL
InChI Key AGCIIRILODTNNC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

472.4
MW (Da)
4.76
ALogP
5
HBA
2
HBD
60.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27Cl2N5O
MW 472.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.99

Activity Summary

IC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.77 5.77 1700.0 1
SK-BR-3
CHEMBL613834
 IC50 5.57 5.57 2690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1700.0 nM 5.77 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 29028527
SK-BR-3 IC50 = 2690.0 nM 5.57 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 No relevant target 3
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