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Compound Detail

CHEMBL435360

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O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435360
Phase Preclinical
Structure Type MOL
InChI Key WZJFKVHMXBGZBQ-PMACEKPBSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.45
ALogP
4
HBA
2
HBD
103.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O5
MW 422.48
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.47

Activity Summary

IC50 7 meas. best 8.49
Ki 4 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 8.49 7.73 3.2 5
Angiotensin-converting enzyme
CHEMBL2096989
 IC50 8.49 8.49 3.2 2
Unchecked
CHEMBL612545
 Ki 6.97 6.515 106.0 2
Angiotensin-converting enzyme
CHEMBL4074
 Ki 5.75 5.75 1800.0 1
Angiotensin-converting enzyme
CHEMBL1808
 Ki 4.34 4.34 45200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 3.2 nM 8.49 Inhibition of guinea pig serum Angiotensin I converting enzyme 6292422
Angiotensin-converting enzyme IC50 = 3.2 nM 8.49 Concentration required for 50% inhibition of Angiotensin I converting enzyme 6288947
Angiotensin-converting enzyme IC50 = 3.2 nM 8.49 Concentration required to inhibit the activity of Angiotensin I converting enzym... 6173481
Angiotensin-converting enzyme IC50 = 12.0 nM 7.92 In vitro inhibitory activity against Angiotensin I converting enzyme 2984419
Angiotensin-converting enzyme IC50 = 12.02 nM 7.92 Inhibitory activity against angiotensin converting enzyme (ACE) 8360884
Angiotensin-converting enzyme IC50 = 70.0 nM 7.16 Compound was evaluated for inhibition of porcine plasma Angiotensin I converting... 2991517
Angiotensin-converting enzyme IC50 = 70.0 nM 7.16 Compound is evaluated for the inhibition of porcine plasma Angiotensin I convert... 6256550
Unchecked Ki = 106.0 nM 6.97 Enzyme kinetic inhibition constant against tripeptide, Hip-His-Leu as substrate 6256550
Unchecked Ki = 870.0 nM 6.06 Enzyme kinetic inhibition constant against tripeptide, Angiotensin I as substrat... 6256550
Angiotensin-converting enzyme Ki = 1800.0 nM 5.75 Inhibition of rabbit testis recombinant ACE C domain 16784850
Angiotensin-converting enzyme Ki = 45200.0 nM 4.34 Inhibition of recombinant ACE N domain 16784850

Literature References

PubMed DOI Target Context # Activities
6292422 10.1021/jm00353a005 Rattus norvegicus 7
6173481 10.1021/jm00140a010 Rattus norvegicus 6
2991517 10.1021/jm00146a014 Rattus norvegicus 3
6256550 10.1021/jm00186a020 Unchecked 2
16784850 10.1016/j.bmcl.2006.06.003 Angiotensin-converting enzyme 2
6292422 10.1021/jm00353a005 Angiotensin-converting enzyme 1
2984419 10.1021/jm00382a008 Angiotensin-converting enzyme 1
2991517 10.1021/jm00146a014 Angiotensin-converting enzyme 1
6288947 10.1021/jm00350a023 Angiotensin-converting enzyme 1
8360884 10.1021/jm00068a017 Angiotensin-converting enzyme 1
6256550 10.1021/jm00186a020 Angiotensin-converting enzyme 1
6256550 10.1021/jm00186a020 Cavia porcellus 1
2831364 10.1021/jm00398a012 Angiotensin-converting enzyme 1
6173481 10.1021/jm00140a010 Angiotensin-converting enzyme 1
16784850 10.1016/j.bmcl.2006.06.003 Unchecked 1

Data from ChEMBL 36 via Core Engine