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Compound Detail

CHEMBL4215320

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COC(=O)c1cc(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215320
Phase Preclinical
Structure Type MOL
InChI Key RNTBQBQJIFTHMZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

405.3
MW (Da)
3.98
ALogP
4
HBA
3
HBD
100.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14F3N3O4
MW 405.33
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.16

Activity Summary

EC50 1 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUP-B15
CHEMBL4296498
 EC50 5.49 5.49 3268.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUP-B15 EC50 = 3268.6 nM 5.49 Antiproliferative activity against human SUP-B15 cells after 72 hrs by CelTiter-... 29407975

Literature References

PubMed DOI Target Context # Activities
29407975 10.1016/j.ejmech.2018.01.004 KOPN-8 1
29407975 10.1016/j.ejmech.2018.01.004 SEM 1
29407975 10.1016/j.ejmech.2018.01.004 SUP-B15 1
29407975 10.1016/j.ejmech.2018.01.004 UoC-B1 1
29407975 10.1016/j.ejmech.2018.01.004 HepG2 1
29407975 10.1016/j.ejmech.2018.01.004 BJ 1
29407975 10.1016/j.ejmech.2018.01.004 THLE-2 1

Data from ChEMBL 36 via Core Engine