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Compound Detail

CHEMBL4641718

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COc1ccccc1N1CCN(CCCOc2cccc3[nH]c4ccccc4c23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4641718
Phase Preclinical
Structure Type MOL
InChI Key RRLKVORMCWCCJB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
4.92
ALogP
4
HBA
1
HBD
40.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N3O2
MW 415.54
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.76

Activity Summary

IC50 3 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 4.97 4.97 10760.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.94 4.94 11440.0 1
SK-MEL-5
CHEMBL614922
 IC50 4.86 4.86 13690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 10760.0 nM 4.97 Antiproliferative activity against human A375 cells assessed as cell growth inhi... 32216987
SK-MEL-28 IC50 = 11440.0 nM 4.94 Antiproliferative activity against human SK-MEL-28 cells assessed as cell growth... 32216987
SK-MEL-5 IC50 = 13690.0 nM 4.86 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