Compound Detail
CHEMBL4776201
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Cc1ncc(-c2nc3c(-c4ccc5c(c4)[C@@]4(CCCN4C(=O)C4CC4)C(=O)N5C)ncnc3n2C)cn1
Basic Information
| ChEMBL ID | CHEMBL4776201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHEWWXGARXQJFP-MHZLTWQESA-N |
3
Targets
4
Activities
1
Assay Types
13
PK Parameters
14
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
3.00
ALogP
8
HBA
0
HBD
110.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 7.42 | 7.285 | 38.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 242334.4 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 22.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 130.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 14.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 100.0 | % | Rattus norvegicus |
| F | 82.0 | % | Canis lupus familiaris |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| Vd | 1.4 | L.kg-1 | Rattus norvegicus |
| Vd | 6.1 | L.kg-1 | Rattus norvegicus |
| Vd | 0.8 | L.kg-1 | Canis lupus familiaris |
| Vd | 1.5 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 1.9 | nM | 8.72 | Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/hum... | 33335668 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 38.0 | nM | 7.42 | Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD79b... | 33335668 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 71.0 | nM | 7.15 | Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-i... | 33335668 |
| Unchecked | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of [3H]adenosine uptake in human HeLa cells preincubated for 30 mins ... | 33335668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33335668 | 10.1021/acsmedchemlett.0c00441 | ADMET | 14 |
| 33335668 | 10.1021/acsmedchemlett.0c00441 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 3 |
| 33335668 | 10.1021/acsmedchemlett.0c00441 | Unchecked | 2 |
| 33335668 | 10.1021/acsmedchemlett.0c00441 | PI3-kinase p110-delta/p85-alpha | 1 |
| 33335668 | 10.1021/acsmedchemlett.0c00441 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 33335668 | 10.1021/acsmedchemlett.0c00441 | PI3K p110 beta/p85 alpha | 1 |
| 33335668 | 10.1021/acsmedchemlett.0c00441 | No relevant target | 1 |
| 33335668 | 10.1021/acsmedchemlett.0c00441 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33335668 | 10.1021/acsmedchemlett.0c00441 | Sodium channel protein type 5 subunit alpha | 1 |
| 33335668 | 10.1021/acsmedchemlett.0c00441 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 33335668 | 10.1021/acsmedchemlett.0c00441 | Cytochrome P450 2C8 | 1 |
| 33335668 | 10.1021/acsmedchemlett.0c00441 | Cytochrome P450 2C9 | 1 |
| 33335668 | 10.1021/acsmedchemlett.0c00441 | Cytochrome P450 2D6 | 1 |
| 33335668 | 10.1021/acsmedchemlett.0c00441 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine