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Compound Detail

CHEMBL3780970

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COc1cc2c(cc1OC)CN(CCn1cc(COc3ccc([N+](=O)[O-])cc3)nn1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3780970
Phase Preclinical
Structure Type MOL
InChI Key MLAAKQKWJKBBGI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
2.84
ALogP
9
HBA
0
HBD
104.8
PSA (Ų)
0.37
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 C22H25N5O5
MW 439.47
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.91 4.91 12350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12350.0 nM 4.91 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