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Compound Detail

CHEMBL221628

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COc1cc(-c2nncn2-c2ccc(N(C)C)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221628
Phase Preclinical
Structure Type MOL
InChI Key DKANEJFKMCHMNG-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.03
ALogP
7
HBA
0
HBD
61.6
PSA (Ų)
0.68
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 C19H22N4O3
MW 354.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.09

Activity Summary

IC50 6 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.53 7.53 29.6 1
HCT-116
CHEMBL394
 IC50 7.04 7.04 91.5 1
ADMET
CHEMBL612558
 IC50 6.92 6.705 119.0 2
ZR-75-1
CHEMBL614393
 IC50 6.51 6.51 308.0 1
Tubulin
CHEMBL2095182
 IC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 29.6 nM 7.53 Cytotoxicity against HeLa cell line 17249649
HCT-116 IC50 = 91.5 nM 7.04 Cytotoxicity against HCT116 cell line 17249649
ADMET IC50 = 119.0 nM 6.92 Cytotoxicity against KB-3-1 cell line 17249649
ZR-75-1 IC50 = 308.0 nM 6.51 Cytotoxicity against ZR-75-1 cell line 17249649
ADMET IC50 = 323.0 nM 6.49 Cytotoxicity against P-glycoprotein-overexpressing KB-V1 cell line 17249649
Tubulin IC50 = 4100.0 nM 5.39 Inhibition of tubulin polymerization 17249649

Literature References

PubMed DOI Target Context # Activities
17249649 10.1021/jm061142s NON-PROTEIN TARGET 4
17249649 10.1021/jm061142s ADMET 2
17249649 10.1021/jm061142s HOP-62 1
17249649 10.1021/jm061142s T47D 1
17249649 10.1021/jm061142s HCC 2998 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