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Compound Detail

CHEMBL5182703

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COC1=C(C)C(=O)C2=C(C1=O)[C@H]1CN(Cc3ccccc3)[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182703
Phase Preclinical
Structure Type MOL
InChI Key IRIZLNNNDUQIMZ-OKZBNKHCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
1.84
ALogP
6
HBA
0
HBD
73.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O3
MW 377.44
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.02

Activity Summary

IC50 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.77 7.77 17.0 1
QG-56
CHEMBL612268
 IC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 17.0 nM 7.77 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 33333398
QG-56 IC50 = 17.0 nM 7.77 Cytotoxicity against human QG-56 cells assessed as cell growth inhibition incuba... 33333398

Literature References

PubMed DOI Target Context # Activities
33333398 10.1016/j.ejmech.2020.113092 HCT-116 1
33333398 10.1016/j.ejmech.2020.113092 QG-56 1

Data from ChEMBL 36 via Core Engine