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Compound Detail

CHEMBL4638494

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OC(COc1cccc2[nH]c3ccccc3c12)CN1CCN(c2ccccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4638494
Phase Preclinical
Structure Type MOL
InChI Key UNLURZYRMFQZBM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
3.28
ALogP
5
HBA
2
HBD
64.6
PSA (Ų)
0.52
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 C24H26N4O2
MW 402.50
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.12

Activity Summary

IC50 3 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-28
CHEMBL614919
 IC50 4.61 4.61 24700.0 1
SK-MEL-5
CHEMBL614922
 IC50 4.58 4.58 26050.0 1
A-375
CHEMBL613859
 IC50 4.5 4.5 31760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-28 IC50 = 24700.0 nM 4.61 Antiproliferative activity against human SK-MEL-28 cells assessed as cell growth... 32216987
SK-MEL-5 IC50 = 26050.0 nM 4.58 Antiproliferative activity against human SK-MEL-5 cells assessed as cell growth ... 32216987
A-375 IC50 = 31760.0 nM 4.5 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