Compound Detail
CHEMBL4520067
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Basic Information
| ChEMBL ID | CHEMBL4520067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPMRMPBWKVMUTB-GOSISDBHSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
4.04
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.89
EC50 2 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK4/Cyclin D3 CHEMBL3038472 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| CDK1/Cyclin A CHEMBL3038467 | Ki | 6.2 | 6.2 | 630.0 | 1 |
| BT-549 CHEMBL614072 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK4/Cyclin D3 | Ki | = | 1.3 | nM | 8.89 | Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cycl... | 31307887 |
| CDK6/cyclin D3 | Ki | = | 37.0 | nM | 7.43 | Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cycl... | 31307887 |
| MCF7 | EC50 | = | 220.0 | nM | 6.66 | Antiproliferative activity against human MCF7 cells assessed as reduction in DNA... | 31307887 |
| CDK1/Cyclin A | Ki | = | 630.0 | nM | 6.2 | Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed ... | 31307887 |
| BT-549 | EC50 | = | 2600.0 | nM | 5.58 | Antiproliferative activity against human BT549 cells assessed as reduction in DN... | 31307887 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31307887 | 10.1016/j.bmcl.2019.06.021 | Unchecked | 3 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | ADMET | 1 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | CDK4/Cyclin D3 | 1 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | CDK6/cyclin D3 | 1 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | CDK1/Cyclin A | 1 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | BT-549 | 1 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine