Compound Detail
CHEMBL4750385
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CCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(NCC(C)(C)F)C(=O)N4)ncnc21
Basic Information
| ChEMBL ID | CHEMBL4750385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYXYTTPRFNUTKT-DEOSSOPVSA-N |
3
Targets
4
Activities
1
Assay Types
13
PK Parameters
12
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
3.18
ALogP
9
HBA
2
HBD
123.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 7.1 | 6.9 | 80.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 185456.7 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 6.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 61.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| T1/2 | 9.3 | hr | Canis lupus familiaris |
| Vd | 2.4 | L.kg-1 | Rattus norvegicus |
| Vd | 5.0 | L.kg-1 | Rattus norvegicus |
| Vd | 1.4 | L.kg-1 | Canis lupus familiaris |
| Vd | 3.3 | 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 | = | 3.8 | nM | 8.42 | Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/hum... | 33335668 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 80.0 | nM | 7.1 | 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 | = | 200.0 | nM | 6.7 | Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-i... | 33335668 |
| Unchecked | IC50 | = | 5400.0 | nM | 5.27 | 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 | 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