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Compound Detail

CHEMBL34833

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CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34833
Phase Preclinical
Structure Type MOL
InChI Key YMKDRGPMQRFJGP-UHFFFAOYSA-M
Parent Compound CHEMBL305906
Active Moiety CHEMBL305906
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

304.5
MW (Da)
6.46
ALogP
0
HBA
0
HBD
3.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H38ClN
MW 340.00
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.07

Activity Summary

EC50 1 meas. best 4.68
Ki 1 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-2
CHEMBL4884
 EC50 4.68 4.68 21000.0 1
High affinity choline transporter 1
CHEMBL3013
 Ki 4.49 4.49 32062.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-2 EC50 = 21000.0 nM 4.68 Activation of procaspase 2 after 24 hrs 18366176
High affinity choline transporter 1 Ki = 32062.69 nM 4.49 Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synapto... 20637607

Literature References

PubMed DOI Target Context # Activities
6492075 10.1021/jm00377a014 Streptococcus mutans 18
19752278 10.1128/aac.00631-09 Serratia marcescens 8
7381846 10.1021/jm00179a001 Staphylococcus aureus 6
7381846 10.1021/jm00179a001 Pseudomonas aeruginosa 6
7381846 10.1021/jm00179a001 Streptococcus pyogenes 6
18366176 10.1021/jm701583b Unchecked 6
33516911 10.1016/j.bmcl.2021.127809 Staphylococcus aureus 3
31732254 10.1016/j.ejmech.2019.111848 NEDD8/Cullin-1 2
18366176 10.1021/jm701583b Caspase-2 2
7381846 10.1021/jm00179a001 Mus musculus 2
18366176 10.1021/jm701583b Caspase-3 1
18771821 10.1016/j.ejmech.2008.07.032 Pseudomonas aeruginosa 1
18620857 10.1016/j.bmcl.2008.06.047 Proteus vulgaris 1
18620857 10.1016/j.bmcl.2008.06.047 Proteus mirabilis 1
18620857 10.1016/j.bmcl.2008.06.047 Pseudomonas aeruginosa 1
18620857 10.1016/j.bmcl.2008.06.047 Salmonella typhi 1
33516911 10.1016/j.bmcl.2021.127809 Erythrocyte 1
20637607 10.1016/j.bmcl.2010.06.090 High affinity choline transporter 1 1
27641467 10.1016/j.bmcl.2016.09.019 Translin-associated protein X 1
7381846 10.1021/jm00179a001 Salmonella typhimurium 1

Data from ChEMBL 36 via Core Engine