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Compound Detail

CHEMBL374568

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COc1ccc(-n2cnnc2-c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374568
Phase Preclinical
Structure Type MOL
InChI Key BFMRQODNYPXDPU-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
2.97
ALogP
7
HBA
0
HBD
67.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O4
MW 341.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.86

Activity Summary

IC50 5 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.64 6.64 230.0 1
HeLa
CHEMBL399
 IC50 6.54 6.54 290.0 1
ADMET
CHEMBL612558
 IC50 6.43 6.235 373.0 2
ZR-75-1
CHEMBL614393
 IC50 6.28 6.28 522.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 230.0 nM 6.64 Cytotoxicity against HCT116 cell line 17249649
HeLa IC50 = 290.0 nM 6.54 Cytotoxicity against HeLa cell line 17249649
ADMET IC50 = 373.0 nM 6.43 Cytotoxicity against KB-3-1 cell line 17249649
ZR-75-1 IC50 = 522.0 nM 6.28 Cytotoxicity against ZR-75-1 cell line 17249649
ADMET IC50 = 907.0 nM 6.04 Cytotoxicity against P-glycoprotein-overexpressing KB-V1 cell line 17249649

Literature References

PubMed DOI Target Context # Activities
17249649 10.1021/jm061142s NON-PROTEIN TARGET 4
23385208 10.1016/j.bmcl.2013.01.007 NON-PROTEIN TARGET 2
17249649 10.1021/jm061142s ADMET 2
17249649 10.1021/jm061142s HOP-62 1
23385208 10.1016/j.bmcl.2013.01.007 HCT-116 1
17249649 10.1021/jm061142s COLO 205 1
17249649 10.1021/jm061142s NCI-H522 1
17249649 10.1021/jm061142s NCI-H460 1
17249649 10.1021/jm061142s NCI-H322M 1
17249649 10.1021/jm061142s NCI-H23 1
17249649 10.1021/jm061142s NCI-H226 1
17249649 10.1021/jm061142s HOP-92 1
17249649 10.1021/jm061142s HCT-116 1
17249649 10.1021/jm061142s EKVX 1
17249649 10.1021/jm061142s A549 1
17249649 10.1021/jm061142s K562 1
17249649 10.1021/jm061142s HL-60 1
17249649 10.1021/jm061142s CCRF-CEM 1
17249649 10.1021/jm061142s Tubulin 1
17249649 10.1021/jm061142s HeLa 1

Data from ChEMBL 36 via Core Engine