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Compound Detail

CHEMBL3779944

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COc1cc2c(cc1OC)CN(CCc1ccc(-n3cc(COc4ccccc4NC(=O)c4ccccc4)nn3)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3779944
Phase Preclinical
Structure Type MOL
InChI Key MTZFMAOBMQJWLH-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

589.7
MW (Da)
5.72
ALogP
8
HBA
1
HBD
90.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H35N5O4
MW 589.70
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -1.42

Activity Summary

EC50 1 meas. best 6.32
IC50 1 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.32 6.32 483.6 1
Unchecked
CHEMBL612545
 IC50 5.78 5.78 1650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 483.6 nM 6.32 Reversal of P-gp-mediated resistance to adriamycin in human K562/A02 cells asses... 27073052
Unchecked IC50 = 1650.0 nM 5.78 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 3
27073052 10.1016/j.bmc.2016.03.065 ADMET 1
27073052 10.1016/j.bmc.2016.03.065 K562 1

Data from ChEMBL 36 via Core Engine