Compound Detail
CHEMBL5087181
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Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCOC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5087181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWTFXHWWWKKEQI-QQRWPDCKSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
987.6
MW (Da)
6.96
ALogP
15
HBA
3
HBD
199.5
PSA (Ų)
0.06
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.4
Kd 2 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 CHEMBL4296140 | Kd | 8.14 | 8.14 | 7.3 | 1 |
| von Hippel-Lindau disease tumor suppressor CHEMBL3108660 | Kd | 7.2 | 7.2 | 63.0 | 1 |
| CWR22R CHEMBL612657 | EC50 | 7.2 | 7.2 | 63.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | EC50 | = | 3.981 | nM | 8.4 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 34881891 |
| von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 | Kd | = | 7.3 | nM | 8.14 | Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/BRD4 BD2 (33... | 34881891 |
| CWR22R | EC50 | = | 63.1 | nM | 7.2 | Antiproliferative activity against human 22Rv1 cells assessed as reduction in ce... | 34881891 |
| von Hippel-Lindau disease tumor suppressor | Kd | = | 63.0 | nM | 7.2 | Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown ori... | 34881891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34881891 | 10.1021/acs.jmedchem.1c01496 | von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 | 2 |
| 34881891 | 10.1021/acs.jmedchem.1c01496 | von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 3 | 1 |
| 34881891 | 10.1021/acs.jmedchem.1c01496 | von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 2 | 1 |
| 34881891 | 10.1021/acs.jmedchem.1c01496 | MV4-11 | 1 |
| 34881891 | 10.1021/acs.jmedchem.1c01496 | CWR22R | 1 |
| 34881891 | 10.1021/acs.jmedchem.1c01496 | ADMET | 1 |
| 34881891 | 10.1021/acs.jmedchem.1c01496 | von Hippel-Lindau disease tumor suppressor | 1 |
Data from ChEMBL 36 via Core Engine