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Compound Detail

CHEMBL194184

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CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(OC)cc4)ccc3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194184
Phase Preclinical
Structure Type MOL
InChI Key KNTRFPXDFASXNB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.95
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.70
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 C24H28N4O2
MW 404.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.83

Activity Summary

IC50 2 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.11 5.11 7690.0 1
SK-BR-3
CHEMBL613834
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 7690.0 nM 5.11 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 29028527
SK-BR-3 IC50 = 9000.0 nM 5.05 Antiproliferative activity against human SKBR3 cells incubated for 72 hrs by MTT... 29028527

Literature References

PubMed DOI Target Context # Activities
16134937 10.1021/jm050103y Melanin-concentrating hormone receptor 1 1
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