Compound Detail
CHEMBL3623150
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Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1
Basic Information
| ChEMBL ID | CHEMBL3623150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZHPOGVPEBAKBW-SNVBAGLBSA-N |
4
Targets
8
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
3.22
ALogP
8
HBA
3
HBD
115.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 10.4
IC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | Ki | 5.94 | 5.94 | 1160.0 | 1 |
| ADMET CHEMBL612558 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.42 | 5.365 | 3800.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 26.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 71.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-2 | Ki | = | 0.04 | nM | 10.4 | Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 min... | 30715878 |
| MM1.S | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human MM1S cells after 72 hrs by CellTiter-Gl... | 30715878 |
| Cytochrome P450 3A4 | Ki | = | 1160.0 | nM | 5.94 | Time dependent inhibition of CYP3A4 (unknown origin) using testosterone as subst... | 30715878 |
| ADMET | Ki | = | 1200.0 | nM | 5.92 | Inhibition of CYP3A (unknown origin) | 26288695 |
| Cytochrome P450 3A4 | IC50 | = | 3800.0 | nM | 5.42 | Reversible inhibition of CYP3A4 (unknown origin) using midazolam as substrate | 30715878 |
| Cytochrome P450 3A4 | IC50 | = | 4900.0 | nM | 5.31 | Reversible inhibition of CYP3A4 (unknown origin) using testosterone as substrate | 30715878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30715878 | 10.1021/acs.jmedchem.8b01857 | ADMET | 5 |
| 30715878 | 10.1021/acs.jmedchem.8b01857 | Cytochrome P450 3A4 | 5 |
| 26288695 | 10.1021/acsmedchemlett.5b00191 | ADMET | 3 |
| 26288695 | 10.1021/acsmedchemlett.5b00191 | Hepatocyte | 1 |
| 30715878 | 10.1021/acs.jmedchem.8b01857 | Serine/threonine-protein kinase pim-1 | 1 |
| 30715878 | 10.1021/acs.jmedchem.8b01857 | Serine/threonine-protein kinase pim-2 | 1 |
| 30715878 | 10.1021/acs.jmedchem.8b01857 | Serine/threonine-protein kinase pim-3 | 1 |
| 30715878 | 10.1021/acs.jmedchem.8b01857 | MM1.S | 1 |
| 30715878 | 10.1021/acs.jmedchem.8b01857 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine