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Compound Detail

CHEMBL384281

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CN(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL384281
Phase Preclinical
Structure Type MOL
InChI Key CAUGNTZMIDCWNY-ZHACJKMWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
2.48
ALogP
4
HBA
1
HBD
62.3
PSA (Ų)
0.66
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 C18H19N3O2
MW 309.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.52

Activity Summary

IC50 3 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK-293T
CHEMBL3706568
 IC50 5.09 5.09 8200.0 1
Huh-7
CHEMBL614039
 IC50 5.08 5.08 8400.0 1
Tubulin
CHEMBL2095182
 IC50 4.7 4.7 19800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK-293T IC50 = 8200.0 nM 5.09 Antiproliferative activity against human 293T cells after 48 hrs 16970393
Huh-7 IC50 = 8400.0 nM 5.08 Antiproliferative activity against human Huh7 cells after 48 hrs 16970393
Tubulin IC50 = 19800.0 nM 4.7 Inhibition of tubulin polymerization 16970393

Literature References

PubMed DOI Target Context # Activities
16970393 10.1021/jm050761i SNU-398 3
16970393 10.1021/jm050761i Tubulin 1
16970393 10.1021/jm050761i Huh-7 1
16970393 10.1021/jm050761i HEK-293T 1

Data from ChEMBL 36 via Core Engine