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Compound Detail

CHEMBL45482

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COc1ccc(-c2ncn(C)c2-c2cc(OC)c(OC)c(OC)c2)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45482
Phase Preclinical
Structure Type MOL
InChI Key GHSWWQSJHMWVIK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
3.37
ALogP
7
HBA
1
HBD
80.8
PSA (Ų)
0.67
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 C20H23N3O4
MW 369.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.33

Activity Summary

IC50 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 7.47 7.47 34.0 1
HCT-15
CHEMBL612263
 IC50 7.1 7.1 79.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1504.0 ng.hr.mL-1 -
Cmax 1686.43 nM -
F 29.9 % Eutheria

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 34.0 nM 7.47 Inhibition of human NCI-H460 (human lung large cell carcinoma, MDR negative) cel... 11931625
HCT-15 IC50 = 79.0 nM 7.1 Inhibition of human HCT-15 (human colon adenocarcinoma, MDR positive) cell growt... 11931625

Literature References

PubMed DOI Target Context # Activities
11931625 10.1021/jm010523x ADMET 3
11931625 10.1021/jm010523x HCT-15 1
11931625 10.1021/jm010523x NCI-H460 1
11931625 10.1021/jm010523x Tubulin 1

Data from ChEMBL 36 via Core Engine