Compound Detail
CHEMBL4787672
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CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@@]3(CCCN3C(=O)C3CC3)C(=O)N4)ncnc21
Basic Information
| ChEMBL ID | CHEMBL4787672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIMJIXDSAJMYAI-MHZLTWQESA-N |
3
Targets
3
Activities
1
Assay Types
12
PK Parameters
7
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
3.46
ALogP
8
HBA
1
HBD
118.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 45.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 280.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 12.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 50.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 10.0 | % | Rattus norvegicus |
| F | 78.0 | % | Canis lupus familiaris |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Canis lupus familiaris |
| Vd | 1.9 | L.kg-1 | Rattus norvegicus |
| Vd | 5.5 | L.kg-1 | Rattus norvegicus |
| Vd | 1.5 | L.kg-1 | Canis lupus familiaris |
| Vd | 3.8 | 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 | = | 0.9 | nM | 9.05 | Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/hum... | 33335668 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 32.0 | nM | 7.5 | Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-i... | 33335668 |
| Unchecked | IC50 | = | 5600.0 | nM | 5.25 | 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 | 13 |
| 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 delta isoform | 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 |
Data from ChEMBL 36 via Core Engine