Compound Detail
CHEMBL4740749
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Cc1ncsc1-c1ccc([C@H](CC(=O)N2CCC(N3CCC(C#Cc4ccc(C(=O)N[C@H]5C(C)(C)[C@H](Oc6ccc(C#N)c(Cl)c6)C5(C)C)cc4)CC3)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL4740749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWGVEMFBQJUWLU-RXFAPWBBSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
1129.8
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.12
IC50 3 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| VCaP CHEMBL4296508 | IC50 | 9.47 | 9.47 | 0.3 | 1 |
| von Hippel-Lindau disease tumor suppressor/Androgen receptor CHEMBL4523730 | EC50 | 9.12 | 8.7233 | 0.8 | 3 |
| CWR22R CHEMBL612657 | IC50 | 6.74 | 6.74 | 183.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 0.25 | nM | 9.6 | Cytotoxicity against AR-positive human LNCaP cells assessed as inhibition of cel... | 30629437 |
| VCaP | IC50 | = | 0.34 | nM | 9.47 | Cytotoxicity against AR-positive human VCaP cells assessed as inhibition of cell... | 30629437 |
| von Hippel-Lindau disease tumor suppressor/Androgen receptor | EC50 | = | 0.76 | nM | 9.12 | Protac activity at VHL/AR in human VCaP cells assessed as induction of protein d... | 30629437 |
| von Hippel-Lindau disease tumor suppressor/Androgen receptor | EC50 | = | 0.86 | nM | 9.07 | Protac activity at VHL/AR in human LNCaP cells assessed as induction of protein ... | 30629437 |
| von Hippel-Lindau disease tumor suppressor/Androgen receptor | EC50 | = | 10.4 | nM | 7.98 | Protac activity at VHL/AR in human 22Rv1 cells assessed as induction of protein ... | 30629437 |
| CWR22R | IC50 | = | 183.0 | nM | 6.74 | Cytotoxicity against AR-positive human 22Rv1 cells assessed as inhibition of cel... | 30629437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30629437 | 10.1021/acs.jmedchem.8b01631 | von Hippel-Lindau disease tumor suppressor/Androgen receptor | 18 |
| 30629437 | 10.1021/acs.jmedchem.8b01631 | Unchecked | 17 |
| 39271471 | 10.1021/acs.jmedchem.4c01235 | No relevant target | 4 |
| 33738051 | 10.1021/acsmedchemlett.1c00059 | von Hippel-Lindau disease tumor suppressor/Androgen receptor | 3 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | von Hippel-Lindau disease tumor suppressor/Androgen receptor | 2 |
| 30629437 | 10.1021/acs.jmedchem.8b01631 | LNCaP | 2 |
| 30629437 | 10.1021/acs.jmedchem.8b01631 | VCaP | 2 |
| 30629437 | 10.1021/acs.jmedchem.8b01631 | CWR22R | 2 |
| 30629437 | 10.1021/acs.jmedchem.8b01631 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine