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Compound Detail

CHEMBL434965

D-CAPTOPRIL
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C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL434965
Name D-CAPTOPRIL
Phase Preclinical
Structure Type MOL
InChI Key FAKRSMQSSFJEIM-RNFRBKRXSA-N
3
Targets
21
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

217.3
MW (Da)
0.63
ALogP
3
HBA
2
HBD
57.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H15NO3S
MW 217.29
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.11

Activity Summary

IC50 20 meas. best 7.14
Ki 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.14 4.9528 72.0 18
Metallo-beta-lactamase type 2
CHEMBL5465386
 Ki 5.1 5.1 7900.0 1
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 4.7 4.7 20100.0 1
Succinyl-diaminopimelate desuccinylase
CHEMBL1075192
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 72.0 nM 7.14 Inhibition of VIM2 (unknown origin) 35988449
Unchecked IC50 = 4550.0 nM 5.34 Inhibition of N-terminal his-tagged bacterial VIM2 (27 to 266 residues) expresse... 29353720
Unchecked IC50 = 4570.88 nM 5.34 Inhibition of N-terminal his-tagged bacterial VIM2 (27 to 266 residues) expresse... 29353720
Unchecked IC50 = 7200.0 nM 5.14 Inhibition of IMP1 (unknown origin) 35988449
Metallo-beta-lactamase type 2 Ki = 7900.0 nM 5.1 Inhibition of bacterial NDM-1 38109811
Unchecked IC50 = 7900.0 nM 5.1 Inhibition of wildtype full length NDM-1 (Gly47-Arg270 residues) (unknown origin... 34225181
Unchecked IC50 = 7900.0 nM 5.1 Inhibition of recombinant N-terminal GST-tagged NDM-1 (unknown origin) (47 to 27... 33302045
Unchecked IC50 = 7900.0 nM 5.1 Covalent inhibition of GST-tagged bacterial NDM-1 expressed in Escherichia coli ... 29894943
Unchecked IC50 = 7900.0 nM 5.1 Inhibition of bacterial GST-tagged NDM1 expressed in Escherichia coli BL21(DE3) ... 28809565
Unchecked IC50 = 7900.0 nM 5.1 Inhibition of NDM-1 (unknown origin) 24269122
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of NDM-1 (unknown origin) expressed in Escherichia coli BL21 using me... 23972215
Unchecked IC50 = 10700.0 nM 4.97 Inhibition of BCl1 (unknown origin) 35988449
Unchecked IC50 = 20100.0 nM 4.7 Inhibition of NDM-1 (unknown origin) expressed in Escherichia coli 33302045
Metallo-beta-lactamase type 2 IC50 = 20100.0 nM 4.7 Inhibition of NDM1 (unknown origin) 35988449
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of L1 (unknown origin) 35988449
Unchecked IC50 = 21800.0 nM 4.66 Inhibition of recombinant N-terminal His/MBP-tagged NDM-1 (unknown origin) expre... 33302045
Succinyl-diaminopimelate desuccinylase IC50 = 42000.0 nM 4.38 Inhibition of Haemophilus influenzae recombinant DapE 19822427
Unchecked IC50 = 62150.0 nM 4.21 Inhibition of N-terminal his-tagged bacterial NDM1 expressed in Escherichia coli... 29353720
Unchecked IC50 = 61659.5 nM 4.21 Inhibition of N-terminal his-tagged bacterial NDM1 expressed in Escherichia coli... 29353720
Unchecked IC50 = 72000.0 nM 4.14 Inhibition of CphA (unknown origin) 35988449

Literature References

PubMed DOI Target Context # Activities
38242072 10.1016/j.ejmech.2024.116140 Escherichia coli 9
35988449 10.1016/j.ejmech.2022.114677 Unchecked 5
29353720 10.1016/j.ejmech.2018.01.032 Unchecked 4
33302045 10.1016/j.bmc.2020.115902 Unchecked 4
14998318 10.1021/jm030480f Unchecked 1
19822427 10.1016/j.bmcl.2009.09.077 Succinyl-diaminopimelate desuccinylase 1
23972215 10.1021/np4000944 Unchecked 1
24269122 10.1016/j.bmcl.2013.10.068 Unchecked 1
28809565 10.1021/acs.jmedchem.7b00407 Unchecked 1
29894943 10.1016/j.ejmech.2018.06.007 Unchecked 1
33302045 10.1016/j.bmc.2020.115902 Escherichia coli 1
34225181 10.1016/j.ejmech.2021.113667 Unchecked 1
35988449 10.1016/j.ejmech.2022.114677 Metallo-beta-lactamase type 2 1
38109811 10.1016/j.bmc.2023.117559 Metallo-beta-lactamase type 2 1

Data from ChEMBL 36 via Core Engine