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Compound Detail

CHEMBL4458314

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Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1c(C)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458314
Phase Preclinical
Structure Type MOL
InChI Key UYPNCDRXSSSFOJ-KRWDZBQOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
5.34
ALogP
3
HBA
2
HBD
56.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N2O2
MW 400.52
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.24

Activity Summary

IC50 3 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.54 6.54 286.7 1
HCT-15
CHEMBL612263
 IC50 6.47 6.47 337.3 1
HCT-116
CHEMBL394
 IC50 6.38 6.38 419.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 286.7 nM 6.54 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30453248
HCT-15 IC50 = 337.3 nM 6.47 Antiproliferative activity against human HCT15 cells after 72 hrs by MTT assay 30453248
HCT-116 IC50 = 419.2 nM 6.38 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30453248

Literature References

PubMed DOI Target Context # Activities
30453248 10.1016/j.ejmech.2018.11.007 Lymphokine-activated killer T-cell-originated protein kinase 1
30453248 10.1016/j.ejmech.2018.11.007 A549 1
30453248 10.1016/j.ejmech.2018.11.007 HCT-116 1
30453248 10.1016/j.ejmech.2018.11.007 HCT-15 1

Data from ChEMBL 36 via Core Engine