Compound Detail
CHEMBL4800086
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Cc1ncc(-c2nc3c(-c4cnc5c(c4)[C@](C)(N[C@H]4CCOC4)C(=O)N5)ncnc3n2C)cn1
Basic Information
| ChEMBL ID | CHEMBL4800086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOJUGTUREQCBQO-WNSKOXEYSA-N |
3
Targets
3
Activities
1
Assay Types
10
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
1.74
ALogP
10
HBA
2
HBD
132.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 58.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 240.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 3.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| Vd | 2.4 | L.kg-1 | Rattus norvegicus |
| Vd | 3.1 | L.kg-1 | Rattus norvegicus |
| Vd | 0.2 | L.kg-1 | Canis lupus familiaris |
| Vd | 0.3 | 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 | = | 4.4 | nM | 8.36 | Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/hum... | 33335668 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 320.0 | nM | 6.5 | Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-i... | 33335668 |
| Unchecked | IC50 | = | 8200.0 | nM | 5.09 | 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 | 10 |
| 33335668 | 10.1021/acsmedchemlett.0c00441 | Unchecked | 3 |
| 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 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine