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Compound Detail

CHEMBL5184981

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CCCCc1ccc2nc(NC(=O)C3CCOCC3)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5184981
Phase Preclinical
Structure Type MOL
InChI Key XFDFLIXRHKEJGU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
3.27
ALogP
3
HBA
2
HBD
67.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23N3O2
MW 301.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.95

Activity Summary

IC50 2 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.93 5.93 1179.0 1
Tubulin
CHEMBL2095182
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1179.0 nM 5.93 Antiproliferative activity against human HN-6 cells assessed as cell growth inhi... 35576703
Tubulin IC50 = 4400.0 nM 5.36 Inhibition of tubulin polymerization (unknown origin) by fluorescence based anal... 35576703

Literature References

PubMed DOI Target Context # Activities
35576703 10.1016/j.ejmech.2022.114450 Tubulin 2
35576703 10.1016/j.ejmech.2022.114450 Unchecked 1

Data from ChEMBL 36 via Core Engine