Compound Detail
CHEMBL4109141
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Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@]12CC[C@@H](N)[C@@H](CC1)O2
Basic Information
| ChEMBL ID | CHEMBL4109141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLWOSIOISGGQGY-MTNMJMNLSA-N |
1
Targets
5
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
3.15
ALogP
8
HBA
3
HBD
121.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas.
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MM1.S CHEMBL4296471 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 24.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MM1.S | IC50 | = | 70.0 | nM | 7.16 | Antiproliferative activity against human MM1S cells after 72 hrs by CellTiter-Gl... | 30715878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30715878 | 10.1021/acs.jmedchem.8b01857 | ADMET | 5 |
| 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