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Compound Detail

CHEMBL270083

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N[C@H]1CCCC[C@H]1NC(=O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270083
Phase Preclinical
Structure Type MOL
InChI Key XHCXISPZIHYKQD-NTSWFWBYSA-N
2
Targets
4
Activities
1
Assay Types
21
PK Parameters
20
Publications
0
Known Names

Molecular Properties

222.2
MW (Da)
0.14
ALogP
3
HBA
4
HBD
112.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H15N2O4P
MW 222.18
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.33

Activity Summary

IC50 4 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 5.4 5.4 4000.0 2
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.7 4.7 20000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 127283.33 ng.hr.mL-1 Rattus norvegicus
AUC 1316.67 ng.hr.mL-1 Rattus norvegicus
AUC 44616.67 ng.hr.mL-1 Rattus norvegicus
AUC 4500.0 ng.hr.mL-1 Mus musculus
CL 6.9 mL.min-1.kg-1 Rattus norvegicus
Cmax 1377261.68 nM Rattus norvegicus
Cmax 3204.61 nM Rattus norvegicus
Cmax 648123.14 nM Rattus norvegicus
Cmax 2448.47 nM Mus musculus
F 0.35 % Rattus norvegicus
F 11.8 % Rattus norvegicus
Fu 0.839 - Rattus norvegicus
Fu 0.022 - Rattus norvegicus
Fu 0.48 - Rattus norvegicus
T1/2 0.3133 hr Rattus norvegicus
T1/2 2.1 hr Rattus norvegicus
T1/2 1.8 hr Rattus norvegicus
T1/2 13.52 hr Mus musculus
Tmax 0.29 hr Rattus norvegicus
Tmax 0.008333 hr Rattus norvegicus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 4000.0 nM 5.4 Inhibition of human recombinant MMP2 18257543
72 kDa type IV collagenase IC50 = 4000.0 nM 5.4 Inhibition of MMP2 18790648
Matrix metalloproteinase-9 IC50 = 20000.0 nM 4.7 Inhibition of human recombinant MMP9 18257543
Matrix metalloproteinase-9 IC50 = 20000.0 nM 4.7 Inhibition of MMP9 18790648

Literature References

PubMed DOI Target Context # Activities
18257543 10.1021/jm701087n Rattus norvegicus 21
18257543 10.1021/jm701087n Mus musculus 6
20889339 10.1016/j.bmcl.2010.09.048 ADMET 5
20889339 10.1016/j.bmcl.2010.09.048 RAW264.7 3
18257543 10.1021/jm701087n B16-F10 3
18257543 10.1021/jm701087n Unchecked 2
20889339 10.1016/j.bmcl.2010.09.048 NON-PROTEIN TARGET 2
18257543 10.1021/jm701087n Colon 2
18257543 10.1021/jm701087n Jejunum 2
18257543 10.1021/jm701087n 72 kDa type IV collagenase 2
18257543 10.1021/jm701087n Disintegrin and metalloproteinase domain-containing protein 17 1
18257543 10.1021/jm701087n Interstitial collagenase 1
18257543 10.1021/jm701087n Collagenase 3 1
18257543 10.1021/jm701087n Macrophage metalloelastase 1
18257543 10.1021/jm701087n Ileum 1
18257543 10.1021/jm701087n Matrix metalloproteinase-9 1
18790648 10.1016/j.bmc.2008.08.058 Macrophage metalloelastase 1
18257543 10.1021/jm701087n Neutrophil collagenase 1
18790648 10.1016/j.bmc.2008.08.058 Matrix metalloproteinase-9 1
18790648 10.1016/j.bmc.2008.08.058 Collagenase 3 1

Data from ChEMBL 36 via Core Engine