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Compound Detail

CHEMBL285913

TREQUINSIN
🧪 Phase II
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🧪 Phase II
COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285913
Name TREQUINSIN
Phase Phase II
Structure Type MOL
InChI Key MCMSJVMUSBZUCN-YYDJUVGSSA-N

Known Names

Trequinsin Trequinsina Trequinsine
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
3
Known Names

Molecular Properties

405.5
MW (Da)
3.58
ALogP
6
HBA
0
HBD
57.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C24H27N3O3
MW 405.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.17

Activity Summary

IC50 7 meas. best 6.4
EC50 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 6.4 6.4 400.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL3478
 IC50 5.3 5.3 5000.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.24 5.24 5800.0 1
ATP-binding cassette sub-family C member 4
CHEMBL1743128
 IC50 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 IC50 4.92 4.8 12000.0 3
ATP-binding cassette sub-family C member 5
CHEMBL2046258
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 400.0 nM 6.4 Inhibitory activity against phosphodiesterase was determined in vitro using bovi... 2544722
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 5000.0 nM 5.3 Inhibition of cGMP-PDE phosphodiesterase from bovine aorta using 1 uM cGMP 2544722
Trypanosoma brucei brucei EC50 = 5800.0 nM 5.24 Antitrypanosomal activity against blood stream Trypanosoma brucei brucei 427 aft... 22023548
ATP-binding cassette sub-family C member 4 IC50 = 10000.0 nM 5.0 TP_TRANSPORTER: inhibition of 9-(2-phosphonomethoxyethyl)adenine(PMEA) efflux (P... 12695538
Unchecked IC50 = 12000.0 nM 4.92 Inhibition of His-tagged catalytic domain Trypanosoma brucei brucei PDEB1 expres... 22023548
Unchecked IC50 = 13000.0 nM 4.89 Inhibition of phosphodiesterase from bovine aorta with 1 uM cGMP calcium (10 uM)... 2544722
Unchecked IC50 = 25400.0 nM 4.59 Inhibition of His-tagged catalytic domain Trypanosoma brucei brucei PDEB2 expres... 22023548
ATP-binding cassette sub-family C member 5 IC50 = 30000.0 nM 4.52 TP_TRANSPORTER: inhibition of 9-(2-phosphonomethoxyethyl)adenine(PMEA) efflux (P... 12695538

Literature References

PubMed DOI Target Context # Activities
22023548 10.1021/jm201148s Unchecked 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
2579237 10.1021/jm00381a019 Sodium channel alpha subunits; brain (Types I, II, III) 1
2544722 10.1021/jm00127a009 Unchecked 1
2544722 10.1021/jm00127a009 cGMP-specific 3',5'-cyclic phosphodiesterase 1
2544722 10.1021/jm00127a009 Phosphodiesterase 4 1
22023548 10.1021/jm201148s Trypanosoma brucei brucei 1
12036927 - ATP-binding cassette sub-family C member 4 1
10893247 10.1074/jbc.m005463200 ATP-binding cassette sub-family C member 5 1
12527806 10.1124/mol.63.2.351 ATP-binding cassette sub-family C member 10 1
12695538 10.1124/mol.63.5.1094 ATP-binding cassette sub-family C member 4 1
12695538 10.1124/mol.63.5.1094 ATP-binding cassette sub-family C member 5 1
23122865 10.1016/j.bmcl.2012.10.010 Indoleamine 2,3-dioxygenase 2 1

Data from ChEMBL 36 via Core Engine