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Compound Detail

CHEMBL5614173

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COc1ccc(N(C)c2nc(Cl)nc3ccn(C)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5614173
Phase Preclinical
Structure Type MOL
InChI Key DHGLPKCITJOLFP-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

302.8
MW (Da)
3.40
ALogP
5
HBA
0
HBD
43.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15ClN4O
MW 302.76
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.82

Activity Summary

IC50 5 meas. best 8.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 8.88 8.88 1.3 1
A2780
CHEMBL614004
 IC50 8.81 8.81 1.6 1
HCC827
CHEMBL4296422
 IC50 8.76 8.76 1.7 1
A549
CHEMBL392
 IC50 8.75 8.75 1.8 1
Unchecked
CHEMBL612545
 IC50 8.65 8.65 2.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 1.32 nM 8.88 Antiproliferative activity against human SK-OV-3 cells incubated for 48 hrs by C... 38972078
A2780 IC50 = 1.56 nM 8.81 Antiproliferative activity against human A2780 cells incubated for 48 hrs by CCK... 38972078
HCC827 IC50 = 1.74 nM 8.76 Antiproliferative activity against human HCC827 cells incubated for 48 hrs by CC... 38972078
A549 IC50 = 1.76 nM 8.75 Antiproliferative activity against human A549 cells incubated for 48 hrs by CCK8... 38972078
Unchecked IC50 = 2.26 nM 8.65 Antiproliferative activity against Paclitaxel-resistant human A2780 cells incuba... 38972078

Literature References

PubMed DOI Target Context # Activities
38972078 10.1016/j.ejmech.2024.116649 SK-OV-3 36
38972078 10.1016/j.ejmech.2024.116649 Tubulin 4
38972078 10.1016/j.ejmech.2024.116649 Unchecked 3
38972078 10.1016/j.ejmech.2024.116649 A549 1
38972078 10.1016/j.ejmech.2024.116649 A2780 1
38972078 10.1016/j.ejmech.2024.116649 HCC827 1

Data from ChEMBL 36 via Core Engine