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Compound Detail

CHEMBL3342339

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O=C(c1ccccc1)c1cccc(/C=c2\[nH]c(=O)/c(=C/c3ccccn3)[nH]c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342339
Phase Preclinical
Structure Type MOL
InChI Key CDRIOEPHHOSTPX-SIBCGJTDSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
1.35
ALogP
4
HBA
2
HBD
95.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17N3O3
MW 395.42
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.29

Activity Summary

IC50 9 meas. best 8.27
Kd 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.27 8.27 5.4 1
BXPC-3
CHEMBL614530
 IC50 8.2 8.2 6.3 2
HT-29
CHEMBL384
 IC50 8.15 8.15 7.0 2
A549
CHEMBL392
 IC50 7.85 7.85 14.2 1
ADMET
CHEMBL612558
 IC50 7.11 7.11 77.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.32 6.32 481.0 1
Tubulin
CHEMBL2111354
 IC50 5.92 5.92 1200.0 1
Tubulin
CHEMBL2111354
 Kd 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 5.4 nM 8.27 Cytotoxicity against human HeLa cells after 48 hrs by WST8 assay 25313318
BXPC-3 IC50 = 6.27 nM 8.2 Antiproliferative activity against human BxPC3 cells after 72 hrs by sulforhodam... 29571653
BXPC-3 IC50 = 6.3 nM 8.2 Cytotoxicity against human BxPC3 cells assessed as reduction in cell viability i... 32278711
HT-29 IC50 = 7.0 nM 8.15 Cytotoxicity against human HT-29 cells after 48 hrs by XTT/PMS assay 25313318
HT-29 IC50 = 7.0 nM 8.15 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a... 32278711
A549 IC50 = 14.2 nM 7.85 Cytotoxicity against human A549 cells after 48 hrs by WST8 assay 25313318
ADMET IC50 = 77.0 nM 7.11 Cytotoxicity against human NHSF46 cells after 48 hrs by XTT/PMS assay 25313318
NON-PROTEIN TARGET IC50 = 481.0 nM 6.32 Cytotoxicity against human PMNC cells after 48 hrs by WST1 assay 25313318
Tubulin IC50 = 1200.0 nM 5.92 Inhibition of porcine tubulin polymerization by spectrophotometry 25313318
Tubulin Kd = 1300.0 nM 5.89 Binding affinity to porcine tubulin incubated for 1 hr by spectrofluorometry 25313318

Literature References

PubMed DOI Target Context # Activities
25313318 10.1021/ml5001883 HeLa 4
25313318 10.1021/ml5001883 HT-29 3
25313318 10.1021/ml5001883 Tubulin 2
25313318 10.1021/ml5001883 A549 2
29571653 10.1016/j.bmc.2018.03.005 BXPC-3 2
25313318 10.1021/ml5001883 ADMET 1
25313318 10.1021/ml5001883 NON-PROTEIN TARGET 1
28528081 10.1016/j.bmc.2017.04.024 No relevant target 1
28528081 10.1016/j.bmc.2017.04.024 Liver carboxylesterase 1
29571653 10.1016/j.bmc.2018.03.005 Tubulin 1
29571653 10.1016/j.bmc.2018.03.005 No relevant target 1
32278711 10.1016/j.bmc.2020.115435 BXPC-3 1
32278711 10.1016/j.bmc.2020.115435 HT-29 1

Data from ChEMBL 36 via Core Engine