Compound Detail
CHEMBL2022994
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2022994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXIGVUPYYZGRRZ-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
8
PK Parameters
18
Publications
0
Known Names
Molecular Properties
359.5
MW (Da)
4.52
ALogP
2
HBA
2
HBD
63.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.29
EC50 1 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kinesin-like protein KIF11 CHEMBL4581 | Ki | 8.29 | 8.0367 | 5.1 | 3 |
| Kinesin-like protein KIF11 CHEMBL4581 | EC50 | 7.14 | 7.14 | 73.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13100.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 7200.0 | ng.hr.mL-1 | Mus musculus |
| CL | 3.8 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3338.25 | nM | Mus musculus |
| F | 51.0 | % | Mus musculus |
| T1/2 | 6.5 | hr | Mus musculus |
| Tmax | 3.7 | hr | Mus musculus |
| Vd | 0.6 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kinesin-like protein KIF11 | Ki | = | 5.1 | nM | 8.29 | Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino ... | 22248262 |
| Kinesin-like protein KIF11 | Ki | = | 12.2 | nM | 7.91 | Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino ... | 22248262 |
| Kinesin-like protein KIF11 | Ki | = | 12.2 | nM | 7.91 | Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) mo... | 23394180 |
| Kinesin-like protein KIF11 | EC50 | = | 73.0 | nM | 7.14 | Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino ... | 22248262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23394180 | 10.1021/jm3014597 | Mus musculus | 8 |
| 22248262 | 10.1021/jm201195m | No relevant target | 5 |
| 22248262 | 10.1021/jm201195m | Kinesin-like protein KIF11 | 3 |
| 22248262 | 10.1021/jm201195m | Kinesin heavy chain isoform 5A | 2 |
| 22248262 | 10.1021/jm201195m | Kinesin-like protein KIF7 | 2 |
| 22248262 | 10.1021/jm201195m | Kinesin-like protein KIF20B | 2 |
| 22248262 | 10.1021/jm201195m | Kinesin-like protein KIF20A | 2 |
| 22248262 | 10.1021/jm201195m | Centromere-associated protein E | 2 |
| 22248262 | 10.1021/jm201195m | NON-PROTEIN TARGET | 2 |
| 22248262 | 10.1021/jm201195m | HCT-116 | 1 |
| 23394180 | 10.1021/jm3014597 | K562 | 1 |
| 23394180 | 10.1021/jm3014597 | Kinesin-like protein KIF11 | 1 |
| 23394180 | 10.1021/jm3014597 | NON-PROTEIN TARGET | 1 |
| 22248262 | 10.1021/jm201195m | BXPC-3 | 1 |
| 22248262 | 10.1021/jm201195m | NCI-H1299 | 1 |
| 22248262 | 10.1021/jm201195m | ADMET | 1 |
| 22248262 | 10.1021/jm201195m | K562 | 1 |
| 22248262 | 10.1021/jm201195m | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine