Compound Detail
CHEMBL301130
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Cn1c(-c2cccnc2)c(CCCCCC(=O)NCCCC[C@H](N[C@@H]2CCc3ccccc3N(CC(=O)[O-])C2=O)C(=O)[O-])c2cc(Cl)ccc21.[K+].[K+]
Basic Information
| ChEMBL ID | CHEMBL301130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHBPFIYZMHXNGE-MVYNODGQSA-L |
| Parent Compound | CHEMBL1206726 |
| Active Moiety | CHEMBL1206726 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
702.2
MW (Da)
5.76
ALogP
7
HBA
4
HBD
153.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 4.0 | nM | 8.4 | Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in v... | 8021921 |
| Angiotensin-converting enzyme | IC50 | = | 6.0 | nM | 8.22 | Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from ra... | 8021921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8021921 | 10.1021/jm00038a011 | Rattus norvegicus | 3 |
| 8021921 | 10.1021/jm00038a011 | Angiotensin-converting enzyme | 1 |
| 8021921 | 10.1021/jm00038a011 | Thromboxane-A synthase | 1 |
Data from ChEMBL 36 via Core Engine