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Compound Detail

CHEMBL5087651

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O=C(Cc1ccc(-c2ccc(OCCNC3CC3)cc2)cn1)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5087651
Phase Preclinical
Structure Type MOL
InChI Key PTJBLQIURFGSHM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.74
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N3O2
MW 401.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.08

Activity Summary

IC50 3 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 8.28 8.28 5.2 1
K562
CHEMBL385
 IC50 7.53 7.53 29.3 1
Ramos
CHEMBL614629
 IC50 7.01 7.01 98.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 5.2 nM 8.28 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 34081857
K562 IC50 = 29.3 nM 7.53 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 34081857
Ramos IC50 = 98.1 nM 7.01 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