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Compound Detail

CHEMBL85320

KELATORPHAN
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C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85320
Name KELATORPHAN
Phase Preclinical
Structure Type MOL
InChI Key OJCFZTVYDSKXNM-GXSJLCMTSA-N
9
Targets
18
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
0.33
ALogP
4
HBA
4
HBD
115.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H18N2O5
MW 294.31
Aromatic Rings 1
Heavy Atoms 21

Activity Summary

IC50 11 meas. best 9.05
Ki 7 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.05 7.8733 0.9 3
Unchecked
CHEMBL612545
 Ki 9.05 9.05 0.9 1
Neprilysin
CHEMBL3768
 IC50 9.0 8.3025 1.0 4
Neprilysin
CHEMBL1944
 Ki 8.77 8.77 1.7 1
Neprilysin
CHEMBL3369
 Ki 8.77 8.77 1.7 1
Thermolysin
CHEMBL3392
 IC50 8.52 8.52 3.0 1
Aminopeptidase N
CHEMBL2590
 Ki 8.42 8.42 3.8 1
Leukotriene A-4 hydrolase
CHEMBL4618
 IC50 8.3 8.3 5.0 2
Endothelin-converting enzyme 1
CHEMBL4791
 IC50 8.1 8.1 8.0 1
Leukotriene A-4 hydrolase
CHEMBL4618
 Ki 8.0 7.875 10.0 2
Aminopeptidase N
CHEMBL1907
 Ki 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.9 nM 9.05 Inhibition of [3H]Leu-enkephalin binding to Dipeptidyl aminopeptidase (DAP) 2900898
Unchecked Ki = 0.9 nM 9.05 Inhibitory activity against Dipeptidyl aminopeptidase using 10 nM of [3H]Leu-enk... 3897541
Neprilysin IC50 = 1.0 nM 9.0 Inhibitory activity against Leu-enkeph of Neutral endopeptidase 7783143
Neprilysin IC50 = 1.7 nM 8.77 Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP) 2900898
Neprilysin Ki = 1.7 nM 8.77 50% inhibitory activity against enkephalinase purified from rat kidney with [3H]... 3897541
Neprilysin Ki = 1.7 nM 8.77 Compound was evaluated for inhibition of enkephalin degrading enzyme, neutral en... 11585456
Thermolysin IC50 = 3.0 nM 8.52 Inhibitory activity against thermolysin with 0.5 uM [Leu5]-enkephalin (NEN) 7783143
Aminopeptidase N Ki = 3.8 nM 8.42 Inhibitory activity against aminopeptidase using 10 nM of [3H]Leu-enkephalin as ... 3897541
Leukotriene A-4 hydrolase IC50 = 5.0 nM 8.3 Inhibitory activity against recombinant human Leukotriene A4 hydrolase -
Leukotriene A-4 hydrolase IC50 = 5.0 nM 8.3 Inhibitory activity was determined against Leukotriene A4 hydrolase 10691697
Unchecked IC50 = 7.0 nM 8.15 Inhibitory activity against aminopeptidase -
Endothelin-converting enzyme 1 IC50 = 8.0 nM 8.1 Inhibitory activity against human bronchiolar smooth muscle Endothelin-convertin... 7783143
Neprilysin IC50 = 8.0 nM 8.1 Inhibitory activity against big ET-1 of Neutral endopeptidase 7783143
Leukotriene A-4 hydrolase Ki = 10.0 nM 8.0 Inhibitory activity against LTA 4 hydrolase in aminopeptidase assay -
Leukotriene A-4 hydrolase Ki = 18.0 nM 7.75 Inhibitory activity against LTA 4 hydrolase in epoxide hydrolase assay -
Neprilysin IC50 = 46.0 nM 7.34 Inhibitory activity against rabbit kidney neutral endopeptidase (NEP) -
Unchecked IC50 = 380.0 nM 6.42 Inhibition of [3H]Leu-enkephalin binding to aminopeptidase 2900898
Aminopeptidase N Ki = 7000.0 nM 5.16 Compound was evaluated for inhibition of enkephalin degrading enzyme, aminopepti... 11585456

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00441-U Leukotriene A-4 hydrolase 3
2900898 10.1021/jm00117a025 Unchecked 2
10691697 10.1021/jm990496z Leukotriene A-4 hydrolase 2
2738884 10.1021/jm00127a017 Mus musculus 2
7783143 10.1021/jm00012a011 Neprilysin 2
3897541 10.1021/jm00147a007 Aminopeptidase N 1
3897541 10.1021/jm00147a007 Unchecked 1
3897541 10.1021/jm00147a007 Neprilysin 1
2900898 10.1021/jm00117a025 Neprilysin 1
- 10.1016/0960-894X(95)00441-U Unchecked 1
- 10.1016/0960-894X(95)00441-U Neprilysin 1
- 10.1016/0960-894X(95)00441-U Angiotensin-converting enzyme 1
7783143 10.1021/jm00012a011 Endothelin-converting enzyme 1 1
7783143 10.1021/jm00012a011 Thermolysin 1
11585456 10.1021/jm0102248 Neprilysin 1
11585456 10.1021/jm0102248 Aminopeptidase N 1

Data from ChEMBL 36 via Core Engine