Compound Detail

CHEMBL5273028

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CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CCCc4cn(CCCNC(=O)[C@H](CCCCNC(=O)CCCCC[N+]5=C(/C=C/C=C/C=C6/N(C)c7ccc(S(=O)(=O)O)cc7C6(C)C)C(C)(C)c6cc(S(=O)(=O)[O-])ccc65)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc5cccc(Cl)c5)nn4)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5273028
Phase	Preclinical
Structure Type	MOL
InChI Key	WLQQSRDETOIQNV-HETJRZRMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2541.4

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C128H163ClN14O34S2
MW	2541.36

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	IC50	7.0	6.85	100.0	2
CWR22R CHEMBL612657	IC50	6.89	6.89	130.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	100.0	nM	7.0	Cytotoxicity against human LNCaP cells induced with PSMA+c cell lines assessed a...	34464875
CWR22R	IC50	=	130.0	nM	6.89	Cytotoxicity against human 22Rv1 cells assessed as reduction in cell viability	34464875
LNCaP	IC50	=	200.0	nM	6.7	Cytotoxicity against human LNCaP cells assessed as reduction in cell viability	34464875

Literature References

PubMed	DOI	Target Context	# Activities
34464875	10.1016/j.ejmech.2021.113752	LNCaP	2
34464875	10.1016/j.ejmech.2021.113752	CWR22R	2

Data from ChEMBL 36 via Core Engine