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Compound Detail

CHEMBL156897

CANTHIN-6-ONE
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O=c1ccc2nccc3c4ccccc4n1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL156897
Name CANTHIN-6-ONE
Phase Preclinical
Structure Type MOL
InChI Key ZERVJPYNQLONEK-UHFFFAOYSA-N
9
Targets
11
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

220.2
MW (Da)
2.44
ALogP
3
HBA
0
HBD
34.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H8N2O
MW 220.23
Aromatic Rings 4
Heavy Atoms 17
NP-Likeness 0.20

Activity Summary

EC50 7 meas. best 4.82
IC50 3 meas. best 4.98
Ki 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 5.0 5.0 10000.0 1
ADR5000 cell line
CHEMBL614266
 IC50 4.98 4.98 10520.0 1
HT-29
CHEMBL384
 EC50 4.82 4.82 15000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.82 4.82 15000.0 2
Jurkat
CHEMBL397
 EC50 4.82 4.82 15000.0 1
HeLa
CHEMBL399
 EC50 4.82 4.82 15000.0 1
C6
CHEMBL614657
 EC50 4.82 4.82 15000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.8 4.8 15820.0 1
Unchecked
CHEMBL612545
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 10000.0 nM 5.0 In vitro inhibition of [3H]diazepam binding to rat cerebral cortical membrane be... 6325688
ADR5000 cell line IC50 = 10520.0 nM 4.98 Cytotoxicity against human multidrug-resistant CEM/ADR5000 cells assessed as flu... 34332400
NON-PROTEIN TARGET EC50 = 15000.0 nM 4.82 Antiproliferative activity against human PC3 cells assessed as inhibition of cel... 25379743
HT-29 EC50 = 15000.0 nM 4.82 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 25379743
Jurkat EC50 = 15000.0 nM 4.82 Antiproliferative activity against human Jurkat cells assessed as inhibition of ... 25379743
HeLa EC50 = 15000.0 nM 4.82 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 25379743
C6 EC50 = 15000.0 nM 4.82 Antiproliferative activity against rat C6 cells assessed as inhibition of cell g... 25379743
NON-PROTEIN TARGET EC50 = 15000.0 nM 4.82 Antiproliferative activity against mouse NIH/3T3 cells assessed as inhibition of... 25379743
CCRF-CEM IC50 = 15820.0 nM 4.8 Cytotoxicity against human drug sensitive CCRF-CEM cells assessed as fluorescenc... 34332400
Unchecked IC50 = 50000.0 nM 4.3 Inhibition of Escherichia coli recombinant DNA gyrase-mediated supercoiling of r... 17682095

Literature References

PubMed DOI Target Context # Activities
6195312 10.1021/np50028a027 CHO 8
25379743 10.1021/np500516v PC-3 8
25379743 10.1021/np500516v NON-PROTEIN TARGET 6
25379743 10.1021/np500516v HeLa 6
25379743 10.1021/np500516v NHDF 5
10395498 10.1021/np980471n NON-PROTEIN TARGET 5
25379743 10.1021/np500516v C6 4
25379743 10.1021/np500516v Jurkat 4
- 10.1039/C2MD20047C NON-PROTEIN TARGET 4
25379743 10.1021/np500516v HT-29 4
30125723 10.1016/j.ejmech.2018.08.027 Staphylococcus aureus 3
30317023 10.1016/j.ejmech.2018.10.012 Staphylococcus aureus 3
17682095 10.1128/aac.00392-07 DNA gyrase 3
6195312 10.1021/np50028a027 Escherichia coli 2
6195312 10.1021/np50028a027 Pseudomonas aeruginosa 2
6195312 10.1021/np50028a027 Pseudomonas fluorescens 2
6195312 10.1021/np50028a027 Bacillus subtilis 2
6195312 10.1021/np50028a027 Enterococcus faecalis 2
6195312 10.1021/np50028a027 Candida albicans 2
6195312 10.1021/np50028a027 Saccharomyces cerevisiae 2

Data from ChEMBL 36 via Core Engine