Compound Detail
CHEMBL4088624
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Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCCN3CCCCC3)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL4088624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYYAIKPZMIMDEQ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
6.07
ALogP
7
HBA
2
HBD
102.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pirin CHEMBL2010627 | Kd | 7.52 | 7.52 | 30.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 24.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pirin | Kd | = | 30.2 | nM | 7.52 | Binding affinity to recombinant human pirin by surface plasma resonance method | 28004573 |
| Pirin | Kd | = | 30.0 | nM | 7.52 | Binding affinity to recombinant human pirin by surface plasma resonance method | 28004573 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28004573 | 10.1021/acs.jmedchem.6b01055 | SK-OV-3 | 2 |
| 28004573 | 10.1021/acs.jmedchem.6b01055 | Pirin | 2 |
| 28004573 | 10.1021/acs.jmedchem.6b01055 | No relevant target | 2 |
| 28004573 | 10.1021/acs.jmedchem.6b01055 | Liver | 1 |
Data from ChEMBL 36 via Core Engine