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Compound Detail

CHEMBL5080137

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O=C(Cc1ccc(-c2ccc(OCCN3C[C@@H]4C[C@H]3CO4)cc2)cn1)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080137
Phase Preclinical
Structure Type MOL
InChI Key NZCXSLBUYJZKEK-AHWVRZQESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
3.46
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N3O3
MW 443.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.83

Activity Summary

IC50 3 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.79 7.79 16.2 1
SK-OV-3
CHEMBL614925
 IC50 7.71 7.71 19.5 1
Ramos
CHEMBL614629
 IC50 7.59 7.59 25.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 16.2 nM 7.79 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 34081857
SK-OV-3 IC50 = 19.5 nM 7.71 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 34081857
Ramos IC50 = 25.8 nM 7.59 Antiproliferative activity against human Ramos cells assessed as inhibition of c... 34081857

Literature References

PubMed DOI Target Context # Activities
34081857 10.1021/acs.jmedchem.0c01961 K562 1
34081857 10.1021/acs.jmedchem.0c01961 SK-OV-3 1
34081857 10.1021/acs.jmedchem.0c01961 Ramos 1

Data from ChEMBL 36 via Core Engine