Compound Detail
CHEMBL4794465
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Basic Information
| ChEMBL ID | CHEMBL4794465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXPNLMZWAKJGRB-KRWDZBQOSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
446.9
MW (Da)
5.19
ALogP
7
HBA
2
HBD
76.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| UDP-glucuronosyltransferase 1A1 CHEMBL1287617 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3396.74 | ng.hr.mL-1 | Rattus norvegicus |
| F | 49.0 | % | Rattus norvegicus |
| F | 64.0 | % | Macaca fascicularis |
| F | 44.0 | % | Canis lupus familiaris |
| Fu | 0.001 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | Inhibition of amyloid beta (1 to 42) secretion in human H4 cells overexpressing ... | 30891132 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human ERG by patch clamp method | 30891132 |
| Solute carrier organic anion transporter family member 1B1 | IC50 | = | 690.0 | nM | 6.16 | Inhibition of OATP1B1 (unknown origin) | 30891132 |
| UDP-glucuronosyltransferase 1A1 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of human UGT1A1 | 30891132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30891132 | 10.1021/acsmedchemlett.8b00541 | ADMET | 12 |
| 30891132 | 10.1021/acsmedchemlett.8b00541 | Unchecked | 3 |
| 30891132 | 10.1021/acsmedchemlett.8b00541 | Rattus norvegicus | 1 |
| 30891132 | 10.1021/acsmedchemlett.8b00541 | Cynomolgus monkey | 1 |
| 30891132 | 10.1021/acsmedchemlett.8b00541 | Canis familiaris | 1 |
| 30891132 | 10.1021/acsmedchemlett.8b00541 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30891132 | 10.1021/acsmedchemlett.8b00541 | UDP-glucuronosyltransferase 1A1 | 1 |
| 30891132 | 10.1021/acsmedchemlett.8b00541 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 30891132 | 10.1021/acsmedchemlett.8b00541 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine