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Compound Detail

CHEMBL4210374

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COC(=O)c1cc(=O)c2cc(NC(=O)Nc3cccc(C(C)=O)c3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210374
Phase Preclinical
Structure Type MOL
InChI Key AQIXDEAWBSJKFA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.16
ALogP
5
HBA
3
HBD
117.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O5
MW 379.37
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.98

Activity Summary

EC50 1 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUP-B15
CHEMBL4296498
 EC50 4.95 4.95 11359.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUP-B15 EC50 = 11359.4 nM 4.95 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