Compound Detail
CHEMBL4648699
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Cc1nc2c(-c3nnc[nH]3)cc(-c3cc(N)ncc3F)cc2n1-c1ccnc2c(F)ccc(F)c12
Basic Information
| ChEMBL ID | CHEMBL4648699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHQZHCHGJFSFSY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
472.4
MW (Da)
4.73
ALogP
7
HBA
2
HBD
111.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3K p110 beta/p85 alpha CHEMBL3038510 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Phosphatidylinositol 3-kinase regulatory subunit beta CHEMBL4437 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 6.52 | 6.52 | 302.0 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 5.82 | 5.82 | 1499.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3K p110 beta/p85 alpha | IC50 | = | 50.0 | nM | 7.3 | Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... | 32551006 |
| Phosphatidylinositol 3-kinase regulatory subunit beta | IC50 | = | 50.0 | nM | 7.3 | TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri... | - |
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 302.0 | nM | 6.52 | Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate... | 32551006 |
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 1499.0 | nM | 5.82 | Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after... | 32551006 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32551006 | 10.1021/acsmedchemlett.0c00095 | Unchecked | 2 |
| 32551006 | 10.1021/acsmedchemlett.0c00095 | PI3K p110 beta/p85 alpha | 1 |
| 32551006 | 10.1021/acsmedchemlett.0c00095 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 32551006 | 10.1021/acsmedchemlett.0c00095 | PI3-kinase p110-delta/p85-alpha | 1 |
| 32551006 | 10.1021/acsmedchemlett.0c00095 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
Data from ChEMBL 36 via Core Engine