Compound Detail
CHEMBL4518489
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Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N3C[C@@H]4[C@@H](N)[C@@H]4C3)nc2n1
Basic Information
| ChEMBL ID | CHEMBL4518489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLMWPEOFSCNRTJ-HBYGRHMLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
387.3
MW (Da)
2.97
ALogP
6
HBA
2
HBD
94.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Biotin carboxylase CHEMBL4523221 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Biotin carboxylase | IC50 | = | 33.0 | nM | 7.48 | Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biot... | 31306011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31306011 | 10.1021/acs.jmedchem.9b00625 | Escherichia coli | 7 |
| 31306011 | 10.1021/acs.jmedchem.9b00625 | Pseudomonas aeruginosa | 3 |
| 31306011 | 10.1021/acs.jmedchem.9b00625 | Biotin carboxylase | 1 |
| 31306011 | 10.1021/acs.jmedchem.9b00625 | Acinetobacter baumannii | 1 |
| 31306011 | 10.1021/acs.jmedchem.9b00625 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine