Compound Detail
CHEMBL4127396
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CC(=O)Nc1nc(C)c(-c2cc3c(c(NS(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
Basic Information
| ChEMBL ID | CHEMBL4127396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMZMULPZUXWJGE-NSHDSACASA-N |
8
Targets
10
Activities
1
Assay Types
9
PK Parameters
15
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
3.20
ALogP
6
HBA
2
HBD
108.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 9.2 | 9.1667 | 0.6 | 3 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL2189158 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 6.6 | 6.6 | 251.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 6.1 | 6.1 | 794.3 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 5.2 | 5.2 | 6309.6 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.7 | 4.7 | 19952.6 | 1 |
| PI3K p110 beta/p85 alpha CHEMBL3038510 | IC50 | 4.7 | 4.7 | 19952.6 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.7 | 4.7 | 19952.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 49.0 | % | Rattus norvegicus |
| F | 1.6 | % | Canis lupus familiaris |
| Fu | 0.01 | - | Homo sapiens |
| Fu | 0.01 | - | Rattus norvegicus |
| Fu | 0.05 | - | Canis lupus familiaris |
| T1/2 | 6.7 | hr | Rattus norvegicus |
| T1/2 | 1.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29852070 | 10.1021/acs.jmedchem.8b00447 | ADMET | 4 |
| 29852070 | 10.1021/acs.jmedchem.8b00447 | Rattus norvegicus | 4 |
| 29852070 | 10.1021/acs.jmedchem.8b00447 | Canis familiaris | 4 |
| 29852070 | 10.1021/acs.jmedchem.8b00447 | No relevant target | 3 |
| 29852070 | 10.1021/acs.jmedchem.8b00447 | Hepatocyte | 3 |
| 29852070 | 10.1021/acs.jmedchem.8b00447 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 2 |
| 29852070 | 10.1021/acs.jmedchem.8b00447 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 29852070 | 10.1021/acs.jmedchem.8b00447 | PI3K p110 beta/p85 alpha | 1 |
| 29852070 | 10.1021/acs.jmedchem.8b00447 | PI3-kinase p110-delta/p85-alpha | 1 |
| 29852070 | 10.1021/acs.jmedchem.8b00447 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 29852070 | 10.1021/acs.jmedchem.8b00447 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 29852070 | 10.1021/acs.jmedchem.8b00447 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 29852070 | 10.1021/acs.jmedchem.8b00447 | Unchecked | 1 |
| 29852070 | 10.1021/acs.jmedchem.8b00447 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29852070 | 10.1021/acs.jmedchem.8b00447 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine