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Compound Detail

CHEMBL3780264

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COc1cc2c(cc1OC)CN(CCc1ccc(-n3cc(COc4ccccc4)nn3)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3780264
Phase Preclinical
Structure Type MOL
InChI Key DJUTVRVEZTWNAN-UHFFFAOYSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
4.46
ALogP
7
HBA
0
HBD
61.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N4O3
MW 470.57
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.28

Activity Summary

IC50 7 meas. best 5.92
EC50 1 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.71 6.71 192.6 1
Unchecked
CHEMBL612545
 IC50 5.92 5.35 1210.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 192.6 nM 6.71 Reversal of P-gp-mediated resistance to adriamycin in human K562/A02 cells asses... 27073052
Unchecked IC50 = 1210.0 nM 5.92 Reversal of P-gp-mediated resistance to adriamycin in human K562/A02 cells asses... 27073052
Unchecked IC50 = 1870.0 nM 5.73 Reversal of P-gp-mediated resistance to adriamycin in human K562/A02 cells asses... 27073052
Unchecked IC50 = 2250.0 nM 5.65 Reversal of P-gp-mediated resistance to adriamycin in human K562/A02 cells asses... 27073052
Unchecked IC50 = 3360.0 nM 5.47 Reversal of P-gp-mediated resistance to adriamycin in human K562/A02 cells asses... 27073052
Unchecked IC50 = 5250.0 nM 5.28 Reversal of P-gp-mediated resistance to adriamycin in human K562/A02 cells asses... 27073052
Unchecked IC50 = 16980.0 nM 4.77 Reversal of P-gp-mediated resistance to adriamycin in human K562/A02 cells asses... 27073052
Unchecked IC50 = 23450.0 nM 4.63 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 20
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