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Compound Detail

CHEMBL386960

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COc1cc(-c2nncn2-c2ccc3c(c2)CCN3C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL386960
Phase Preclinical
Structure Type MOL
InChI Key JIARKQLVYVMFPZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.95
ALogP
7
HBA
0
HBD
61.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O3
MW 366.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.06

Activity Summary

IC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.48 5.48 3288.0 1
HeLa
CHEMBL399
 IC50 5.39 5.39 4097.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 3288.0 nM 5.48 Cytotoxicity against HCT116 cell line 17249649
HeLa IC50 = 4097.0 nM 5.39 Cytotoxicity against HeLa cell line 17249649

Literature References

PubMed DOI Target Context # Activities
17249649 10.1021/jm061142s ADMET 2
17249649 10.1021/jm061142s HCT-116 1
17249649 10.1021/jm061142s ZR-75-1 1
17249649 10.1021/jm061142s HeLa 1
17249649 10.1021/jm061142s Tubulin 1

Data from ChEMBL 36 via Core Engine