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Compound Detail

CHEMBL3781382

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COc1ccc(OCc2cn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781382
Phase Preclinical
Structure Type MOL
InChI Key SNFZPIVSMVRTCI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
4.47
ALogP
8
HBA
0
HBD
70.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N4O4
MW 500.60
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.96 4.96 10960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10960.0 nM 4.96 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