Compound Detail
CHEMBL4080954
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CC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
Basic Information
| ChEMBL ID | CHEMBL4080954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHWXHEPHEFIUGO-JTQLQIEISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
464.3
MW (Da)
3.07
ALogP
9
HBA
4
HBD
153.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 6.88 | 6.88 | 132.0 | 1 |
| PI3K p110 beta/p85 alpha CHEMBL3038510 | IC50 | 6.86 | 6.86 | 138.0 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 5.16 | 5.16 | 6937.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 132.0 | nM | 6.88 | Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as subst... | 28106991 |
| PI3K p110 beta/p85 alpha | IC50 | = | 138.0 | nM | 6.86 | Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta... | 28106991 |
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 6937.0 | nM | 5.16 | Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as subst... | 28106991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28106991 | 10.1021/acs.jmedchem.6b01821 | Unchecked | 2 |
| 28106991 | 10.1021/acs.jmedchem.6b01821 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 28106991 | 10.1021/acs.jmedchem.6b01821 | PI3K p110 beta/p85 alpha | 1 |
| 28106991 | 10.1021/acs.jmedchem.6b01821 | PI3-kinase p110-delta/p85-alpha | 1 |
| 28106991 | 10.1021/acs.jmedchem.6b01821 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
Data from ChEMBL 36 via Core Engine