Compound Detail
CHEMBL5178057
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N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccc(N4CCN(C(=O)CNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)nc1
Basic Information
| ChEMBL ID | CHEMBL5178057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTFJBIUTOVUAPR-OAOGRQANSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
822.9
MW (Da)
4.25
ALogP
11
HBA
4
HBD
200.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.48
EC50 2 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein cereblon/CDK13 CHEMBL5169085 | EC50 | 8.68 | 8.68 | 2.1 | 1 |
| Protein cereblon/Cyclin-dependent kinase 12 CHEMBL4879535 | EC50 | 8.66 | 8.66 | 2.2 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| MFM-223 CHEMBL1075504 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| MDA-MB-436 CHEMBL4296465 | IC50 | 6.7 | 6.7 | 197.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein cereblon/CDK13 | EC50 | = | 2.1 | nM | 8.68 | Protac activity at CRBN/CDK13 in human MDA-MB-231 cells assessed as induction of... | 35938508 |
| Protein cereblon/Cyclin-dependent kinase 12 | EC50 | = | 2.2 | nM | 8.66 | Protac activity at CRBN/CDK12 in human MDA-MB-231 cells assessed as induction of... | 35938508 |
| MDA-MB-231 | IC50 | = | 3.3 | nM | 8.48 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 35938508 |
| MCF7 | IC50 | = | 4.4 | nM | 8.36 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 35938508 |
| MFM-223 | IC50 | = | 47.0 | nM | 7.33 | Antiproliferative activity against human MFM-223 cells assessed as inhibition of... | 35938508 |
| MDA-MB-436 | IC50 | = | 197.9 | nM | 6.7 | Antiproliferative activity against human MDA-MB-436 cells assessed as inhibition... | 35938508 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35938508 | 10.1021/acs.jmedchem.2c00384 | Unchecked | 16 |
| 35938508 | 10.1021/acs.jmedchem.2c00384 | Protein cereblon/Cyclin-dependent kinase 12 | 10 |
| 35938508 | 10.1021/acs.jmedchem.2c00384 | Protein cereblon/CDK13 | 10 |
| 35938508 | 10.1021/acs.jmedchem.2c00384 | MDA-MB-231 | 4 |
| 35938508 | 10.1021/acs.jmedchem.2c00384 | MFM-223 | 3 |
| 35938508 | 10.1021/acs.jmedchem.2c00384 | MCF-10A | 1 |
| 35938508 | 10.1021/acs.jmedchem.2c00384 | MDA-MB-436 | 1 |
| 35938508 | 10.1021/acs.jmedchem.2c00384 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine