Compound Detail
CHEMBL315708
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Basic Information
| ChEMBL ID | CHEMBL315708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXBKCOLSUUYOHT-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
194.2
MW (Da)
3.23
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 5.68 | 5.3 | 2100.0 | 2 |
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 5.63 | 5.63 | 2341.0 | 1 |
| Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979 | IC50 | 5.45 | 5.45 | 3530.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 4.71 | 4.71 | 19620.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as s... | 23634759 |
| Mitogen-activated protein kinase 10 | IC50 | = | 2341.0 | nM | 5.63 | PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-... | - |
| Alkaline phosphatase, tissue-nonspecific isozyme | IC50 | = | 3530.0 | nM | 5.45 | PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Ass... | - |
| Dual specificity protein kinase TTK | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins... | 25043312 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 19620.0 | nM | 4.71 | Inhibition of human IDO1 using L-tryptophan as substrate by methylene blue dye b... | 33341650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 27573544 | 10.1016/j.ejmech.2016.08.026 | Aurora kinase A | 2 |
| 15214773 | 10.1021/jm040031v | Nucleic Acid | 1 |
| 10893304 | 10.1021/jm000017s | DNA gyrase | 1 |
| 23634759 | 10.1021/jm4000215 | Dual specificity protein kinase TTK | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 25043312 | 10.1016/j.bmc.2014.06.027 | Dual specificity protein kinase TTK | 1 |
| 25043312 | 10.1016/j.bmc.2014.06.027 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 25043312 | 10.1016/j.bmc.2014.06.027 | Molecular identity unknown | 1 |
| 33341650 | 10.1016/j.ejmech.2020.113071 | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine