Compound Detail
CHEMBL4077074
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Basic Information
| ChEMBL ID | CHEMBL4077074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTKYHVUVQSLNBW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
10
PK Parameters
12
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
3.24
ALogP
8
HBA
3
HBD
108.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 9.21 | 9.21 | 0.6 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| CDK2/Cyclin A1 CHEMBL3038470 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| CDK6/cyclin D1 CHEMBL2111455 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 170.9 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 1327.7 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 765.1 | mL.min-1.kg-1 | Mus musculus |
| CL | 352.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 165.1 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 0.182 | hr | Macaca fascicularis |
| T1/2 | 0.025 | hr | Canis lupus familiaris |
| T1/2 | 0.12 | hr | Mus musculus |
| T1/2 | 0.118 | hr | Rattus norvegicus |
| T1/2 | 0.138 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 0.623 | nM | 9.21 | Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 min... | 29357250 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of human CDK4/Cyclin D1 using RB protein as substrate preincubated fo... | 29357250 |
| CDK2/Cyclin A1 | IC50 | = | 3.36 | nM | 8.47 | Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated fo... | 29357250 |
| CDK6/cyclin D1 | IC50 | = | 3.88 | nM | 8.41 | Inhibition of human CDK6/Cyclin D1 using RB protein as substrate preincubated fo... | 29357250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29357250 | 10.1021/acs.jmedchem.7b01261 | Liver | 8 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | ADMET | 2 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | MV4-11 | 2 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | MGC-803 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | NCI-H82 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | HCT-116 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | MCF7 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | RS4-11 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | CDK6/cyclin D1 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | CDK2/Cyclin A1 | 1 |
Data from ChEMBL 36 via Core Engine