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Compound Detail

CHEMBL4176933

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CCc1ccc(C(=O)Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176933
Phase Preclinical
Structure Type MOL
InChI Key CKYFGCJBJFUGBP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
4.50
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N4O
MW 402.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.92

Activity Summary

IC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.51 5.51 3060.0 1
SK-BR-3
CHEMBL613834
 IC50 5.01 5.01 9850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 3060.0 nM 5.51 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 29028527
SK-BR-3 IC50 = 9850.0 nM 5.01 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