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Compound Detail

CHEMBL4632553

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c1ccc(Nc2cccc(OCCCNCc3ccc(-c4ccccc4)cc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4632553
Phase Preclinical
Structure Type MOL
InChI Key VNTSYKJVYBAMLJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

408.6
MW (Da)
6.66
ALogP
3
HBA
2
HBD
33.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N2O
MW 408.55
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.89

Activity Summary

IC50 3 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 5.64 5.64 2310.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.42 5.42 3800.0 1
SK-MEL-5
CHEMBL614922
 IC50 5.33 5.33 4720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 2310.0 nM 5.64 Antiproliferative activity against human A375 cells assessed as cell growth inhi... 32216987
SK-MEL-28 IC50 = 3800.0 nM 5.42 Antiproliferative activity against human SK-MEL-28 cells assessed as cell growth... 32216987
SK-MEL-5 IC50 = 4720.0 nM 5.33 Antiproliferative activity against human SK-MEL-5 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