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Compound Detail

CHEMBL4647987

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OC(CNCc1ccc(-c2ccccc2)cc1)COc1cccc(Nc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647987
Phase Preclinical
Structure Type MOL
InChI Key OOXIDWAKDUZBSL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
5.63
ALogP
4
HBA
3
HBD
53.5
PSA (Ų)
0.31
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 C28H28N2O2
MW 424.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.84

Activity Summary

IC50 3 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 5.7 5.7 1980.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.48 5.48 3300.0 1
SK-MEL-5
CHEMBL614922
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 1980.0 nM 5.7 Antiproliferative activity against human A375 cells assessed as cell growth inhi... 32216987
SK-MEL-28 IC50 = 3300.0 nM 5.48 Antiproliferative activity against human SK-MEL-28 cells assessed as cell growth... 32216987
SK-MEL-5 IC50 = 3700.0 nM 5.43 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-28 5
32216987 10.1016/j.bmc.2020.115404 SK-MEL-5 1
32216987 10.1016/j.bmc.2020.115404 A-375 1
32216987 10.1016/j.bmc.2020.115404 Tubulin 1

Data from ChEMBL 36 via Core Engine