Compound Detail
CHEMBL3612958
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COc1ccn2nc(C)c(C(=O)NCc3ccc(N4CCC(c5ccc(OC(F)(F)F)cc5)CC4)cc3)c2c1
Basic Information
| ChEMBL ID | CHEMBL3612958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQECXZKIRDUGLC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
5.86
ALogP
6
HBA
1
HBD
68.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 94.0 | % | Rattus norvegicus |
| T1/2 | 19.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 2.5 | nM | 8.6 | Antitubercular activity against fluorescent reporter strain of Mycobacterium tub... | 26191372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26191372 | 10.1021/acsmedchemlett.5b00176 | Mycobacterium tuberculosis | 17 |
| 35612311 | 10.1021/acs.jmedchem.2c00227 | Mycobacterium tuberculosis | 4 |
| 35612311 | 10.1021/acs.jmedchem.2c00227 | ADMET | 4 |
| 35612311 | 10.1021/acs.jmedchem.2c00227 | Vero | 2 |
| 26191372 | 10.1021/acsmedchemlett.5b00176 | Vero | 1 |
| 26191372 | 10.1021/acsmedchemlett.5b00176 | Mus musculus | 1 |
| 35612311 | 10.1021/acs.jmedchem.2c00227 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 37122538 | 10.1039/d3md00019b | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine