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Compound Detail

CHEMBL5089498

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c1ccc2c(c1)[nH]c1cnc(NC3CCCC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089498
Phase Preclinical
Structure Type MOL
InChI Key XXJMYNUWFFHDGV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
4.07
ALogP
2
HBA
2
HBD
40.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3
MW 251.33
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.37

Activity Summary

IC50 3 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780S
CHEMBL4296398
 IC50 7.04 7.04 92.0 1
Raji
CHEMBL614628
 IC50 6.62 6.62 242.0 1
MCF7
CHEMBL387
 IC50 6.4 6.4 397.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780S IC50 = 92.0 nM 7.04 Antiproliferative activity against human A2780S cells assessed as reduction in c... 35084853
Raji IC50 = 242.0 nM 6.62 Antiproliferative activity against human Raji cells assessed as reduction in cel... 35084853
MCF7 IC50 = 397.0 nM 6.4 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 35084853

Literature References

PubMed DOI Target Context # Activities
35084853 10.1021/acs.jmedchem.1c02159 MCF7 1
35084853 10.1021/acs.jmedchem.1c02159 HeLa 1
35084853 10.1021/acs.jmedchem.1c02159 Raji 1
35084853 10.1021/acs.jmedchem.1c02159 NCI-H460 1
35084853 10.1021/acs.jmedchem.1c02159 A2780S 1

Data from ChEMBL 36 via Core Engine