Compound Detail
CHEMBL337173
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Basic Information
| ChEMBL ID | CHEMBL337173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMKPVDQDJQWBPD-UHFFFAOYSA-N |
18
Targets
38
Activities
3
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
321.8
MW (Da)
0.83
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 34 meas. best 7.11
Ki 3 meas. best 7.54
EC50 1 meas. best 4.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| M-phase inducer phosphatase 1 CHEMBL3775 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| M-phase inducer phosphatase 3 CHEMBL2378 | Ki | 7.05 | 7.05 | 89.0 | 1 |
| M-phase inducer phosphatase 2 CHEMBL4804 | Ki | 7.02 | 7.02 | 95.0 | 1 |
| Histone-lysine N-methyltransferase NSD2 CHEMBL3108645 | IC50 | 6.96 | 6.78 | 110.0 | 6 |
| Histone-lysine N-methyltransferase, H3 lysine-36 specific CHEMBL3588738 | IC50 | 6.96 | 6.9133 | 110.0 | 3 |
| N-lysine methyltransferase KMT5A CHEMBL1795176 | IC50 | 6.68 | 6.68 | 210.0 | 3 |
| M-phase inducer phosphatase 2 CHEMBL4804 | IC50 | 6.68 | 5.805 | 210.0 | 4 |
| M-phase inducer phosphatase 3 CHEMBL2378 | IC50 | 6.6 | 6.36 | 250.0 | 2 |
| Histone-lysine N-methyltransferase NSD3 CHEMBL3108646 | IC50 | 6.58 | 6.525 | 260.0 | 2 |
| M-phase inducer phosphatase 1 CHEMBL3775 | IC50 | 6.1 | 5.5067 | 790.0 | 3 |
| MCF7 CHEMBL387 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| KMS-11 CHEMBL4296454 | IC50 | 5.84 | 5.84 | 1430.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.56 | 5.56 | 2760.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.48 | 5.395 | 3310.0 | 2 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| KB CHEMBL398 | IC50 | 5.31 | 5.31 | 4890.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.3 | 5.3 | 4970.0 | 1 |
| SARS-CoV CHEMBL4303836 | EC50 | 4.11 | 4.11 | 77000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14.5 | ng.hr.mL-1 | Mus musculus |
| Cmax | 65.58 | nM | Mus musculus |
| T1/2 | 0.57 | hr | Mus musculus |
| Tmax | 0.33 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine