Compound Detail
CHEMBL4589135
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C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(C)C6)C5)cn4)ncc3F)c21
Basic Information
| ChEMBL ID | CHEMBL4589135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUQPUUVUEUDBEL-MRXNPFEDSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
3.66
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.54
Ki 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK6/cyclin D3 CHEMBL2111448 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| MCF7 CHEMBL387 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
| CDK1/Cyclin A CHEMBL3038467 | Ki | 7.2 | 7.2 | 63.0 | 1 |
| BT-549 CHEMBL614072 | EC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK6/cyclin D3 | Ki | = | 1.7 | nM | 8.77 | Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cycl... | 31307887 |
| MCF7 | EC50 | = | 29.0 | nM | 7.54 | Antiproliferative activity against human MCF7 cells assessed as reduction in DNA... | 31307887 |
| CDK1/Cyclin A | Ki | = | 63.0 | nM | 7.2 | Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed ... | 31307887 |
| BT-549 | EC50 | = | 5100.0 | nM | 5.29 | 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 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine