Compound Detail

CHEMBL4528598

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Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[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)c2ccc(-c3scnc3C)cc2)C(C)C)on1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4528598
Phase	Preclinical
Structure Type	MOL
InChI Key	RGPUSLXMPBTXNU-MLMZQBPXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1095.8

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C61H71ClN8O7S
MW	1095.81

Activity Summary

IC50 2 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
VCaP CHEMBL4296508	IC50	8.7	8.7	2.0	1
LNCaP CHEMBL612518	IC50	8.7	8.7	2.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	2.0	nM	8.7	Antiproliferative activity against AR-positive human LNCAP cells incubated for 7...	31804827
VCaP	IC50	=	2.0	nM	8.7	Antiproliferative activity against AR- positive human VCaP cells incubated for 7...	31804827

Literature References

PubMed	DOI	Target Context	# Activities
31804827	10.1021/acs.jmedchem.9b01393	von Hippel-Lindau disease tumor suppressor/Androgen receptor	7
33738051	10.1021/acsmedchemlett.1c00059	von Hippel-Lindau disease tumor suppressor/Androgen receptor	3
30629437	10.1021/acs.jmedchem.8b01631	von Hippel-Lindau disease tumor suppressor/Androgen receptor	3
31804827	10.1021/acs.jmedchem.9b01393	LNCaP	1
31804827	10.1021/acs.jmedchem.9b01393	VCaP	1

Data from ChEMBL 36 via Core Engine