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Compound Detail

CHEMBL46441

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COc1ccc(-c2nc(C)oc2-c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46441
Phase Preclinical
Structure Type MOL
InChI Key FROJUOATHRAAOX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
4.06
ALogP
7
HBA
1
HBD
83.2
PSA (Ų)
0.70
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 C20H21NO6
MW 371.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.15

Activity Summary

IC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 7.82 7.82 15.0 1
NCI-H460
CHEMBL396
 IC50 7.46 7.46 35.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC - - -
Cmax - - -
F - % -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 15.0 nM 7.82 Inhibition of human HCT-15 (human colon adenocarcinoma, MDR positive) cell growt... 11931625
NCI-H460 IC50 = 35.0 nM 7.46 Inhibition of human NCI-H460 (human lung large cell carcinoma, MDR negative) cel... 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