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Compound Detail

CHEMBL4211234

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C=CCNC(=O)Nc1ccc2c(c1)c(=O)cc(C(=O)OC)n2C(=O)NCC=C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211234
Phase Preclinical
Structure Type MOL
InChI Key GOVLEFUFZYVTDC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
1.84
ALogP
6
HBA
3
HBD
118.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N4O5
MW 384.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.10

Activity Summary

EC50 2 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUP-B15
CHEMBL4296498
 EC50 4.06 4.06 86206.9 1
BJ
CHEMBL614358
 EC50 4.06 4.06 86206.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUP-B15 EC50 = 86206.9 nM 4.06 Antiproliferative activity against human SUP-B15 cells after 72 hrs by CelTiter-... 29407975
BJ EC50 = 86206.9 nM 4.06 Antiproliferative activity against human BJ cells after 72 hrs by CelTiter-Glo a... 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