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Compound Detail

CHEMBL3781016

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COc1cc2c(cc1OC)CN(CCc1ccc(-n3cc(COc4ccc(OC(F)(F)F)cc4)nn3)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781016
Phase Preclinical
Structure Type MOL
InChI Key PPKSHBCIGCDTAM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

554.6
MW (Da)
5.36
ALogP
8
HBA
0
HBD
70.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29F3N4O4
MW 554.57
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.28

Activity Summary

IC50 2 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.19 5.19 6450.0 1
K562
CHEMBL385
 IC50 4.43 4.43 37400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6450.0 nM 5.19 Reversal of P-gp-mediated resistance to adriamycin in human K562/A02 cells asses... 27073052
K562 IC50 = 37400.0 nM 4.43 Cytotoxicity against human K562 cells assessed as cell viability after 48 hrs by... 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