Compound Detail
CHEMBL2022996
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Basic Information
| ChEMBL ID | CHEMBL2022996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXIGVUPYYZGRRZ-JOCHJYFZSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
20
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 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kinesin-like protein KIF11 CHEMBL4581 | Ki | 8.19 | 8.11 | 6.4 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.00168 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kinesin-like protein KIF11 | Ki | = | 6.4 | nM | 8.19 | Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino ... | 22248262 |
| Kinesin-like protein KIF11 | Ki | = | 7.1 | nM | 8.15 | Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino aci... | 23394180 |
| Kinesin-like protein KIF11 | Ki | = | 10.2 | nM | 7.99 | Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino ... | 22248262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22248262 | 10.1021/jm201195m | Kinesin-like protein KIF11 | 2 |
| 22248262 | 10.1021/jm201195m | ADMET | 2 |
| 23394180 | 10.1021/jm3014597 | LNCaP | 1 |
| 22248262 | 10.1021/jm201195m | K562 | 1 |
| 23394180 | 10.1021/jm3014597 | HCT-116 | 1 |
| 23394180 | 10.1021/jm3014597 | PC-3 | 1 |
| 23394180 | 10.1021/jm3014597 | BXPC-3 | 1 |
| 23394180 | 10.1021/jm3014597 | NCI-H1299 | 1 |
| 23394180 | 10.1021/jm3014597 | Kinesin-like protein KIF11 | 1 |
| 22248262 | 10.1021/jm201195m | Cytochrome P450 3A4 | 1 |
| 22248262 | 10.1021/jm201195m | Cytochrome P450 2D6 | 1 |
| 22248262 | 10.1021/jm201195m | Cytochrome P450 2C19 | 1 |
| 22248262 | 10.1021/jm201195m | Cytochrome P450 2C9 | 1 |
| 22248262 | 10.1021/jm201195m | Cytochrome P450 1A2 | 1 |
| 22248262 | 10.1021/jm201195m | Plasma | 1 |
| 22248262 | 10.1021/jm201195m | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22248262 | 10.1021/jm201195m | Liver | 1 |
| 22248262 | 10.1021/jm201195m | Liver microsomes | 1 |
| 22248262 | 10.1021/jm201195m | BXPC-3 | 1 |
| 22248262 | 10.1021/jm201195m | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine