Compound Detail
CHEMBL5195043
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Cc1nc2c(F)cc(-c3nc(Nc4cc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)ccn4)ncc3F)cc2n1C(C)C
Basic Information
| ChEMBL ID | CHEMBL5195043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLVKLHYQSCMHQX-QPHCHLROSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
658.8
MW (Da)
6.07
ALogP
12
HBA
2
HBD
132.8
PSA (Ų)
0.21
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 7.79 | 7.79 | 16.1 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.33 | 7.33 | 47.2 | 1 |
| EMT6 CHEMBL614294 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.29 | 5.29 | 5130.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.02 | 5.02 | 9620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK4/Cyclin D3 | IC50 | = | 16.1 | nM | 7.79 | Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3... | 35447031 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 47.2 | nM | 7.33 | Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 m... | 35447031 |
| EMT6 | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against mouse EMT6 cells assessed as inhibition of ce... | 35447031 |
| MDA-MB-231 | IC50 | = | 5130.0 | nM | 5.29 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 35447031 |
| MDA-MB-468 | IC50 | = | 9620.0 | nM | 5.02 | Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... | 35447031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35447031 | 10.1021/acs.jmedchem.2c00063 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 35447031 | 10.1021/acs.jmedchem.2c00063 | CDK4/Cyclin D3 | 1 |
| 35447031 | 10.1021/acs.jmedchem.2c00063 | MDA-MB-231 | 1 |
| 35447031 | 10.1021/acs.jmedchem.2c00063 | MDA-MB-468 | 1 |
| 35447031 | 10.1021/acs.jmedchem.2c00063 | EMT6 | 1 |
Data from ChEMBL 36 via Core Engine