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Compound Detail

CHEMBL4646099

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O[C@@H](CNCc1ccc(-c2ccccc2)cc1)COc1cccc2[nH]c3ccccc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646099
Phase Preclinical
Structure Type MOL
InChI Key MZJRCUVNSQPNBZ-QHCPKHFHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
5.52
ALogP
3
HBA
3
HBD
57.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N2O2
MW 422.53
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.30

Activity Summary

IC50 3 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-5
CHEMBL614922
 IC50 5.57 5.57 2690.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.3 5.3 4990.0 1
A-375
CHEMBL613859
 IC50 5.28 5.28 5220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-5 IC50 = 2690.0 nM 5.57 Antiproliferative activity against human SK-MEL-5 cells assessed as cell growth ... 32216987
SK-MEL-28 IC50 = 4990.0 nM 5.3 Antiproliferative activity against human SK-MEL-28 cells assessed as cell growth... 32216987
A-375 IC50 = 5220.0 nM 5.28 Antiproliferative activity against human A375 cells assessed as cell growth inhi... 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