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Compound Detail

CHEMBL1673064

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NC(CCC1CCCCC1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1673064
Phase Preclinical
Structure Type MOL
InChI Key LWDIRKXMMMEZHA-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

221.2
MW (Da)
1.81
ALogP
2
HBA
3
HBD
83.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H20NO3P
MW 221.24
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.65

Activity Summary

Ki 9 meas. best 6.68
IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosol aminopeptidase
CHEMBL5624
 Ki 6.68 6.68 210.0 1
Unchecked
CHEMBL612545
 Ki 6.68 5.42 210.0 5
Methionine aminopeptidase 1
CHEMBL2474
 Ki 5.0 5.0 9900.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.82 4.82 15000.0 1
Aminopeptidase N
CHEMBL2590
 Ki 4.43 4.43 37100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 210.0 nM 6.68 Inhibition of porcine kidney leucyl aminopeptidase 18458130
Cytosol aminopeptidase Ki = 210.0 nM 6.68 Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substra... 27100031
Unchecked Ki = 5500.0 nM 5.26 Inhibition of human MetAP1b F309M mutant using Met-pNA as substrate 25699713
Unchecked Ki = 6100.0 nM 5.21 Inhibition of Mycobacterium tuberculosis MetAP1c using Met-pNA as substrate 25699713
Unchecked Ki = 6500.0 nM 5.19 Inhibition of Streptococcus pneumoniae MetAP1a using Met-pNA as substrate 25699713
Methionine aminopeptidase 1 Ki = 9900.0 nM 5.0 Inhibition of Human MetAP1b using Met-pNA as substrate 25699713
Plasmodium falciparum IC50 = 15000.0 nM 4.82 Antimalarial activity against Plasmodium falciparum 3D7 infected in O-positive h... 18458130
Unchecked Ki = 17500.0 nM 4.76 Inhibition of Enterococcus faecalis MetAP1a using Met-pNA as substrate 25699713
Aminopeptidase N Ki = 37100.0 nM 4.43 Inhibition of pig kidney microsomal aminopeptidase N 18458130
Aminopeptidase N Ki = 37100.0 nM 4.43 Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate pre... 27100031

Literature References

PubMed DOI Target Context # Activities
18458130 10.1128/aac.01327-07 Leucine aminopeptidase 5
25699713 10.1021/jm501790e Unchecked 4
18458130 10.1128/aac.01327-07 Plasmodium falciparum 3
18458130 10.1128/aac.01327-07 Unchecked 1
18458130 10.1128/aac.01327-07 Aminopeptidase N 1
25699713 10.1021/jm501790e Methionine aminopeptidase 1 1
27100031 10.1016/j.ejmech.2016.04.018 Aminopeptidase N 1
27100031 10.1016/j.ejmech.2016.04.018 Cytosol aminopeptidase 1

Data from ChEMBL 36 via Core Engine