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Compound Detail

CHEMBL5440773

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Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CC2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5440773
Phase Preclinical
Structure Type MOL
InChI Key SLPWRCRRHVRNRM-FRNVMBLCSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

1016.7
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H62ClN9O8S2
MW 1016.69

Activity Summary

EC50 3 meas. best 8.4
IC50 3 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4
CHEMBL4296140
 EC50 8.4 7.65 4.0 3
MCF7
CHEMBL387
 IC50 6.74 6.74 183.0 1
MDA-MB-231
CHEMBL400
 IC50 6.65 6.65 225.4 1
T47D
CHEMBL614361
 IC50 6.6 6.6 252.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 EC50 = 3.96 nM 8.4 PROTAC activity at BRD4/VHL E3 ligase in human MDA-MB-231 cells assessed as decr... 37871321
von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 EC50 = 50.32 nM 7.3 PROTAC activity at BRD4/VHL E3 ligase in human MCF7 cells assessed as decrease i... 37871321
von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 EC50 = 56.59 nM 7.25 PROTAC activity at BRD4/VHL E3 ligase in human T47D cells assessed as decrease i... 37871321
MCF7 IC50 = 183.0 nM 6.74 Cytotoxicity against human MCF7 cells assessed as inhbition of cell growth measu... 37871321
MDA-MB-231 IC50 = 225.4 nM 6.65 Cytotoxicity against human MDA-MB-231 cells assessed as inhbition of cell growth... 37871321
T47D IC50 = 252.9 nM 6.6 Cytotoxicity against human T47D cells assessed as inhbition of cell growth measu... 37871321

Literature References

PubMed DOI Target Context # Activities
37871321 10.1021/acs.jmedchem.3c01423 von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 18
37871321 10.1021/acs.jmedchem.3c01423 MCF7 5
37871321 10.1021/acs.jmedchem.3c01423 No relevant target 1
37871321 10.1021/acs.jmedchem.3c01423 T47D 1
37871321 10.1021/acs.jmedchem.3c01423 MDA-MB-231 1
37871321 10.1021/acs.jmedchem.3c01423 ADMET 1

Data from ChEMBL 36 via Core Engine