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Compound Detail

CHEMBL10962

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O=C(O)[C@@H]1CCCN1C(=O)CCS
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10962
Phase Preclinical
Structure Type MOL
InChI Key HYIXVZHJZDSDBA-LURJTMIESA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

203.3
MW (Da)
0.38
ALogP
3
HBA
2
HBD
57.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H13NO3S
MW 203.26
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness -0.65

Activity Summary

IC50 7 meas. best 6.7
EC50 4 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 6.7 5.735 199.5 2
Angiotensin-converting enzyme
CHEMBL2625
 IC50 6.7 6.395 200.0 2
Angiotensin-converting enzyme
CHEMBL4074
 IC50 6.7 6.65 200.0 2
Leishmania donovani
CHEMBL367
 EC50 5.15 5.15 7150.0 1
Leishmania major
CHEMBL612879
 EC50 5.0 5.0 9880.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.68 4.68 20800.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 4.55 4.55 28400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 200.0 nM 6.7 In vivo inhibitory activity against Angiotensin I converting enzyme was evaluate... 2991518
Angiotensin-converting enzyme IC50 = 200.0 nM 6.7 In vitro inhibition of Angiotensin I converting enzyme with relative to captopri... 2832605
Angiotensin-converting enzyme IC50 = 199.53 nM 6.7 Inhibitory activity against angiotensin converting enzyme (ACE) 8360884
Angiotensin-converting enzyme IC50 = 250.0 nM 6.6 In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit l... 6279843
Angiotensin-converting enzyme IC50 = 820.0 nM 6.09 Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as sy... 3035180
Leishmania donovani EC50 = 7150.0 nM 5.15 Antileishmanial activity against promastigote form of Leishmania donovani assess... 39013490
Leishmania major EC50 = 9880.0 nM 5.0 Antileishmanial activity against promastigote form of Leishmania major Freidlin ... 39013490
Angiotensin-converting enzyme IC50 = 16982.44 nM 4.77 Inhibitory activity against angiotensin converting enzyme (ACE) 8360884
Trypanosoma cruzi EC50 = 20800.0 nM 4.68 Antitrypanosomal activity against epimastigote form of Trypanosoma cruzi CL Bren... 39013490
Trypanosoma brucei EC50 = 28400.0 nM 4.55 Antitrypanosomal activity against bloodstream trypomastigote form of Trypanosoma... 39013490

Literature References

PubMed DOI Target Context # Activities
8360884 10.1021/jm00068a017 Angiotensin-converting enzyme 2
2991518 10.1021/jm00146a015 Angiotensin-converting enzyme 1
6279843 10.1021/jm00345a011 Angiotensin-converting enzyme 1
3035180 10.1021/jm00389a006 Angiotensin-converting enzyme 1
2832605 10.1021/jm00399a033 Angiotensin-converting enzyme 1
2983076 10.1021/jm00381a021 Angiotensin-converting enzyme 1
18674901 10.1016/j.bmcl.2008.07.043 Leukotriene A-4 hydrolase 1
26883147 10.1016/j.bmcl.2016.02.007 Unchecked 1
39013490 10.1016/j.bmcl.2024.129883 HeLa 1
39013490 10.1016/j.bmcl.2024.129883 Trypanosoma brucei 1
39013490 10.1016/j.bmcl.2024.129883 Trypanosoma cruzi 1
39013490 10.1016/j.bmcl.2024.129883 Leishmania major 1
39013490 10.1016/j.bmcl.2024.129883 Leishmania donovani 1

Data from ChEMBL 36 via Core Engine