Compound Detail
CHEMBL207012
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Basic Information
| ChEMBL ID | CHEMBL207012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZIZYTUIRQMBPN-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
1
PK Parameters
15
Publications
0
Known Names
Molecular Properties
193.2
MW (Da)
0.98
ALogP
4
HBA
2
HBD
82.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| LIM domain kinase 1 CHEMBL3836 | IC50 | 4.43 | 4.43 | 37000.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.433 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of IKK beta | 16686533 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of IKK alpha | 16686533 |
| LIM domain kinase 1 | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo ass... | 21852129 |
| LIM domain kinase 1 | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins ... | - |
| LIM domain kinase 1 | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofil... | - |
| LIM domain kinase 1 | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of LIMK1 (unknown origin) | 29908439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C1MD00137J | LIM domain kinase 1 | 2 |
| 16686533 | 10.1021/jm0510979 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 16686533 | 10.1021/jm0510979 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 16686533 | 10.1021/jm0510979 | No relevant target | 1 |
| 16686533 | 10.1021/jm0510979 | Caco-2 | 1 |
| 16686533 | 10.1021/jm0510979 | Liver microsomes | 1 |
| 16686533 | 10.1021/jm0510979 | Cytochrome P450 1A2 | 1 |
| 16686533 | 10.1021/jm0510979 | Cytochrome P450 2C9 | 1 |
| 16686533 | 10.1021/jm0510979 | Cytochrome P450 2C19 | 1 |
| 16686533 | 10.1021/jm0510979 | Cytochrome P450 2D6 | 1 |
| 16686533 | 10.1021/jm0510979 | Cytochrome P450 3A4 | 1 |
| 16686533 | 10.1021/jm0510979 | HeLa | 1 |
| 21852129 | 10.1016/j.bmcl.2011.07.050 | LIM domain kinase 1 | 1 |
| - | 10.1039/C1MD00138H | LIM domain kinase 1 | 1 |
| 29908439 | 10.1016/j.ejmech.2018.06.016 | LIM domain kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine