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Compound Detail

CHEMBL4513457

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C=CCc1cc(CN(C)C)c(O)c(-c2cc(CC=C)c(O)c(CN(C)C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513457
Phase Preclinical
Structure Type MOL
InChI Key WCYOOIQZNLLDNU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
4.35
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N2O2
MW 380.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.44

Activity Summary

IC50 3 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.5 4.5 31570.0 1
HepG2
CHEMBL395
 IC50 4.32 4.32 47460.0 1
A549
CHEMBL392
 IC50 4.22 4.22 60800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 31570.0 nM 4.5 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 31278004
HepG2 IC50 = 47460.0 nM 4.32 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 31278004
A549 IC50 = 60800.0 nM 4.22 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 31278004

Literature References

PubMed DOI Target Context # Activities
31278004 10.1016/j.bmc.2019.06.042 K562 1
31278004 10.1016/j.bmc.2019.06.042 A549 1
31278004 10.1016/j.bmc.2019.06.042 HepG2 1
31278004 10.1016/j.bmc.2019.06.042 No relevant target 1

Data from ChEMBL 36 via Core Engine