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Compound Detail

CHEMBL2237025

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CN(C)c1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2237025
Phase Preclinical
Structure Type MOL
InChI Key GQQIKBNDGVBEOA-LICLKQGHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
5.32
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21NO
MW 327.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.46

Activity Summary

EC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C6
CHEMBL614657
 EC50 4.3 4.3 49500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C6 EC50 = 49500.0 nM 4.3 Antiproliferative activity against rat C6 cells assessed as cell growth inhibiti... 31978780

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-9969-1 Mus musculus 6
31978780 10.1016/j.ejmech.2019.111981 Unchecked 3
28434763 10.1016/j.bmcl.2017.04.010 Unchecked 2
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium tuberculosis 2
28582669 10.1016/j.ejmech.2017.05.026 Unchecked 1
- 10.1007/s00044-012-9969-1 Rattus norvegicus 1
31978780 10.1016/j.ejmech.2019.111981 Astrocyte 1
31000155 10.1016/j.bmcl.2019.04.020 Trypanosoma cruzi 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium tuberculosis variant bovis 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium kansasii 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium avium 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium marinum 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacteroides chelonae 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacteroides abscessus 1
28434763 10.1016/j.bmcl.2017.04.010 Leishmania infantum 1
28582669 10.1016/j.ejmech.2017.05.026 Mycolicibacterium smegmatis 1
28582669 10.1016/j.ejmech.2017.05.026 Staphylococcus aureus 1
28582669 10.1016/j.ejmech.2017.05.026 Escherichia coli 1
28582669 10.1016/j.ejmech.2017.05.026 Candida albicans 1
28434763 10.1016/j.bmcl.2017.04.010 Vero 1

Data from ChEMBL 36 via Core Engine