Compound Detail
CHEMBL3964073
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Basic Information
| ChEMBL ID | CHEMBL3964073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZTMVHAUQSSXMI-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
422.3
MW (Da)
3.88
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 8.1 | 8.05 | 8.0 | 2 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.92 | 7.92 | 12.0 | 2 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 5.45 | 5.45 | 3560.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 89.95 | ng.hr.mL-1 | Mus musculus |
| CL | 63.67 | mL.min-1.kg-1 | Mus musculus |
| F | 6.9 | % | Mus musculus |
| T1/2 | 2.3 | hr | Mus musculus |
| Vd | 5.9 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 8.0 | nM | 8.1 | Inhibition of PI3Kdelta (unknown origin) using biotinylated PIP2 as substrate in... | 27994757 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 10.0 | nM | 8.0 | Inhibition of PI3Kdelta (unknown origin) | 28131712 |
| Tyrosine-protein kinase BTK | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human BTK using KVEKIGEGTYGVVYK as substrate after 20 mins by [gam... | 27994757 |
| Tyrosine-protein kinase BTK | IC50 | = | 12.0 | nM | 7.92 | Inhibition of BTK (unknown origin) | 28131712 |
| Serine/threonine-protein kinase ATR | IC50 | = | 3560.0 | nM | 5.45 | Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammali... | 28131712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994757 | 10.1021/acsmedchemlett.6b00356 | ADMET | 8 |
| 27994757 | 10.1021/acsmedchemlett.6b00356 | Tyrosine-protein kinase BTK | 1 |
| 27994757 | 10.1021/acsmedchemlett.6b00356 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 27994757 | 10.1021/acsmedchemlett.6b00356 | NON-PROTEIN TARGET | 1 |
| 28131712 | 10.1016/j.bmcl.2017.01.045 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 28131712 | 10.1016/j.bmcl.2017.01.045 | Tyrosine-protein kinase BTK | 1 |
| 28131712 | 10.1016/j.bmcl.2017.01.045 | Serine/threonine-protein kinase ATR | 1 |
Data from ChEMBL 36 via Core Engine