Compound Detail
CHEMBL4639367
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Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ncn1
Basic Information
| ChEMBL ID | CHEMBL4639367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFDYZMPSJAFILL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
4.71
ALogP
7
HBA
1
HBD
98.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3K p110 beta/p85 alpha CHEMBL3038510 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Phosphatidylinositol 3-kinase regulatory subunit beta CHEMBL4437 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 5.94 | 5.94 | 1144.0 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 5.9 | 5.9 | 1267.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3K p110 beta/p85 alpha | IC50 | = | 62.0 | nM | 7.21 | Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... | 32551006 |
| Phosphatidylinositol 3-kinase regulatory subunit beta | IC50 | = | 62.0 | nM | 7.21 | TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeri... | - |
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 1144.0 | nM | 5.94 | Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate... | 32551006 |
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 1267.0 | nM | 5.9 | 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