Compound Detail
CHEMBL4209981
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Basic Information
| ChEMBL ID | CHEMBL4209981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCFBWWIWYJYDCX-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
4.45
ALogP
6
HBA
1
HBD
84.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW620/AD300 CHEMBL4630776 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.75 | 6.205 | 180.0 | 2 |
| SW-620 CHEMBL612262 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| WM164 CHEMBL4630701 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| KB 3-1 CHEMBL614590 | IC50 | 5.86 | 5.86 | 1390.0 | 1 |
| RPMI-7951 CHEMBL612447 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 48.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 39.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.6 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 1.17 | hr | Mus musculus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 2.16 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW620/AD300 | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human SW620/AD300 cells assessed as reduction in cell viabi... | 29501942 |
| Unchecked | IC50 | = | 180.0 | nM | 6.75 | Cytotoxicity against human KB-C2 cells assessed as reduction in cell viability a... | 29501942 |
| SW-620 | IC50 | = | 190.0 | nM | 6.72 | Cytotoxicity against human SW620 cells assessed as reduction in cell viability a... | 29501942 |
| A-375 | IC50 | = | 700.0 | nM | 6.16 | Growth inhibition of human A375 cells after 72 hrs by MTS assay | 29501942 |
| WM164 | IC50 | = | 800.0 | nM | 6.1 | Growth inhibition of human WM164 cells after 72 hrs by MTS assay | 29501942 |
| KB 3-1 | IC50 | = | 1390.0 | nM | 5.86 | Cytotoxicity against human KB-3-1 cells assessed as reduction in cell viability ... | 29501942 |
| Unchecked | IC50 | = | 2200.0 | nM | 5.66 | Growth inhibition of human M14/MDR1 cells after 72 hrs by MTS assay | 29501942 |
| RPMI-7951 | IC50 | = | 3700.0 | nM | 5.43 | Growth inhibition of human RPMI7951 cells after 72 hrs by MTS assay | 29501942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29501942 | 10.1016/j.ejmech.2018.02.045 | ADMET | 6 |
| 29501942 | 10.1016/j.ejmech.2018.02.045 | Unchecked | 5 |
| 29501942 | 10.1016/j.ejmech.2018.02.045 | A-375 | 4 |
| 29501942 | 10.1016/j.ejmech.2018.02.045 | WM164 | 1 |
| 29501942 | 10.1016/j.ejmech.2018.02.045 | RPMI-7951 | 1 |
| 29501942 | 10.1016/j.ejmech.2018.02.045 | M14 | 1 |
| 29501942 | 10.1016/j.ejmech.2018.02.045 | KB 3-1 | 1 |
| 29501942 | 10.1016/j.ejmech.2018.02.045 | SW-620 | 1 |
| 29501942 | 10.1016/j.ejmech.2018.02.045 | SW620/AD300 | 1 |
| 29501942 | 10.1016/j.ejmech.2018.02.045 | Baculoviral IAP repeat-containing protein 5 | 1 |
Data from ChEMBL 36 via Core Engine