Compound Detail
CHEMBL480517
NITROCEFIN Enter ChEMBL ID:
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O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS[C@H]12
Basic Information
| ChEMBL ID | CHEMBL480517 |
| Name | NITROCEFIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHNIIDJCEODSHA-OQRUQETBSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names
Molecular Properties
516.5
MW (Da)
2.56
ALogP
9
HBA
2
HBD
173.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
Ki 2 meas. best 5.3
IC50 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.3 | 4.87 | 5000.0 | 2 |
| N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D CHEMBL4630839 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 5000.0 | nM | 5.3 | Activity at Escherichia coli DH10B beta-lactamase KPC-2 by diode array spectroph... | 20008772 |
| Unchecked | Ki | = | 36600.0 | nM | 4.44 | Inhibition of recombinant SPM-1 (unknown origin) expressed in Escherichia coli B... | 23898798 |
| N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using ... | 33382264 |
Literature References
Data from ChEMBL 36 via Core Engine