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Compound Detail

CHEMBL45848

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COc1ccc(-c2ncoc2-c2cc(OC)c(OC)c(OC)c2)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45848
Phase Preclinical
Structure Type MOL
InChI Key MQRJFHJJADTTDC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.63
ALogP
7
HBA
1
HBD
89.0
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 C19H20N2O5
MW 356.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.07

Activity Summary

IC50 2 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 8.14 8.14 7.2 1
NCI-H460
CHEMBL396
 IC50 7.96 7.96 11.0 1

Pharmacokinetic Data

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

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 7.2 nM 8.14 Inhibition of human HCT-15 (human colon adenocarcinoma, MDR positive) cell growt... 11931625
NCI-H460 IC50 = 11.0 nM 7.96 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