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Compound Detail

CHEMBL3780081

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COc1cc2c(cc1OC)CN(CCc1ccc(-n3cc(COc4ccc5ccccc5c4)nn3)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3780081
Phase Preclinical
Structure Type MOL
InChI Key MXHJCSIMGXEOEW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

520.6
MW (Da)
5.62
ALogP
7
HBA
0
HBD
61.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H32N4O3
MW 520.63
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.35 5.35 4480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4480.0 nM 5.35 Reversal of P-gp-mediated resistance to adriamycin in human K562/A02 cells asses... 27073052

Literature References

PubMed DOI Target Context # Activities
27073052 10.1016/j.bmc.2016.03.065 Unchecked 2
27073052 10.1016/j.bmc.2016.03.065 K562 1
27073052 10.1016/j.bmc.2016.03.065 ADMET 1

Data from ChEMBL 36 via Core Engine