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Compound Detail

CHEMBL5086615

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COc1ccc(-c2cc(Nc3ccnc(N4CCC(C(F)(F)F)CC4)n3)on2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086615
Phase Preclinical
Structure Type MOL
InChI Key AGUHVJJGLWPWCD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
4.66
ALogP
7
HBA
1
HBD
76.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20F3N5O2
MW 419.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.62

Activity Summary

IC50 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
JIMT-1
CHEMBL4296443
 IC50 7.25 7.25 56.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
JIMT-1 IC50 = 56.0 nM 7.25 Antiproliferative activity against human JIMT-1 cells after 72 hrs by SRB assay -

Data from ChEMBL 36 via Core Engine