Compound Detail

CHEMBL5406288

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C=C1C[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)c5ccc([N+](=O)[O-])cc5)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC(=O)[C@@]12CCC1=C(C[C@@H]([C@@H](C)[C@H]3CC[C@H]4[C@@H]5C[C@H]6O[C@]67[C@@H](OC(=O)c6ccc([N+](=O)[O-])cc6)C=CC(=O)[C@]7(C)[C@H]5CC[C@]34C)OC1=O)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5406288
Phase	Preclinical
Structure Type	MOL
InChI Key	LAUAAALQOSXGCP-BABJRWMSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1203.4

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C70H78N2O16
MW	1203.39

Activity Summary

IC50 5 meas. best 6.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	6.7	6.7	200.0	1
HFF CHEMBL614071	IC50	6.3	6.3	500.0	1
Unchecked CHEMBL612545	IC50	5.96	5.96	1100.0	1
DU-145 CHEMBL613508	IC50	5.96	5.96	1100.0	1
LNCaP CHEMBL612518	IC50	5.64	5.64	2300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	200.0	nM	6.7	Cytotoxicity against human hormone nonresponsive PC-3 cells assessed as reductio...	38414352
HFF	IC50	=	500.0	nM	6.3	Cytotoxicity against human HFF cells assessed as reduction in cell proliferation...	38414352
Unchecked	IC50	=	1100.0	nM	5.96	Cytotoxicity against human hormone nonresponsive and Castration-resistant 22Rv1 ...	38414352
DU-145	IC50	=	1100.0	nM	5.96	Cytotoxicity against human hormone nonresponsive DU-145 cells assessed as reduct...	38414352
LNCaP	IC50	=	2300.0	nM	5.64	Cytotoxicity against human LNCaP cells assessed as reduction in cell proliferati...	38414352

Literature References

PubMed	DOI	Target Context	# Activities
38414352	10.1021/acs.jnatprod.3c01003	LNCaP	1
38414352	10.1021/acs.jnatprod.3c01003	Unchecked	1
38414352	10.1021/acs.jnatprod.3c01003	DU-145	1
38414352	10.1021/acs.jnatprod.3c01003	PC-3	1
38414352	10.1021/acs.jnatprod.3c01003	HFF	1

Data from ChEMBL 36 via Core Engine