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Compound Detail

CHEMBL78910

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COc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4nc5ccccc5nc34)cc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL78910
Phase Preclinical
Structure Type MOL
InChI Key BEZUGFNZJAOBJX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

522.6
MW (Da)
5.56
ALogP
7
HBA
1
HBD
85.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H30N4O4
MW 522.61
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.11

Activity Summary

EC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHRC5 cell line
CHEMBL614457
 EC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHRC5 cell line EC50 = 330.0 nM 6.48 Reversal of sensitivity of multidrug resistant chinese hamster ovary cell line C... 7608906

Literature References

PubMed DOI Target Context # Activities
7608906 10.1021/jm00013a017 CHRC5 cell line 1

Data from ChEMBL 36 via Core Engine