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Compound Detail

CHEMBL4646676

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c1ccc(N2CCN(CCCOc3cccc4[nH]c5ccccc5c34)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646676
Phase Preclinical
Structure Type MOL
InChI Key ZGDYCFIZWJIIHT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
4.31
ALogP
4
HBA
1
HBD
44.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O
MW 386.50
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.22

Activity Summary

IC50 3 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-5
CHEMBL614922
 IC50 4.94 4.94 11480.0 1
A-375
CHEMBL613859
 IC50 4.86 4.86 13880.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.81 4.81 15540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-5 IC50 = 11480.0 nM 4.94 Antiproliferative activity against human SK-MEL-5 cells assessed as cell growth ... 32216987
A-375 IC50 = 13880.0 nM 4.86 Antiproliferative activity against human A375 cells assessed as cell growth inhi... 32216987
SK-MEL-28 IC50 = 15540.0 nM 4.81 Antiproliferative activity against human SK-MEL-28 cells assessed as cell growth... 32216987

Literature References

PubMed DOI Target Context # Activities
32216987 10.1016/j.bmc.2020.115404 SK-MEL-5 1
32216987 10.1016/j.bmc.2020.115404 SK-MEL-28 1
32216987 10.1016/j.bmc.2020.115404 A-375 1

Data from ChEMBL 36 via Core Engine