Compound Detail

CHEMBL561240

ANTIPROTEALIDE

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CC(C)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL561240
Name	ANTIPROTEALIDE
Phase	Preclinical
Structure Type	MOL
InChI Key	ISOLNHGTJDCQNQ-OSTYVCCYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

275.7

MW (Da)

0.43

ALogP

HBA

HBD

75.6

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 8 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.57	7.068	27.0	5
RPMI-8226 CHEMBL614882	IC50	6.66	6.605	220.0	2
HCT-116 CHEMBL394	IC50	6.11	6.11	777.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	27.0	nM	7.57	Inhibition of chymotrypsin-like activity of rabbit 20S proteasome	19133779
Unchecked	IC50	=	31.0	nM	7.51	Inhibition of chymotrypsin-like activity of rabbit 20S proteasome	19133779
Unchecked	IC50	=	101.0	nM	7.0	Inhibition of chymotrypsin like activity of yeast 20S proteasome beta 5 subunit ...	19746976
Unchecked	IC50	=	211.0	nM	6.68	Inhibition of trypsin-like activity of rabbit 20S proteasome	19133779
RPMI-8226	IC50	=	220.0	nM	6.66	Cytotoxicity against human RPMI8226 cells after 48 hrs by resazurin assay	19133779
Unchecked	IC50	=	262.0	nM	6.58	Inhibition of trypsin-like activity of rabbit 20S proteasome	19133779
RPMI-8226	IC50	=	283.0	nM	6.55	Cytotoxicity against human RPMI8226 cells after 48 hrs by resazurin assay	19133779
HCT-116	IC50	=	777.0	nM	6.11	Cytotoxicity against human HCT116 cells after 72 hrs by MTS/PMS assay	19746976

PubMed	DOI	Target Context	# Activities
19133779	10.1021/np800578e	Unchecked	6
19133779	10.1021/np800578e	RPMI-8226	2
19746976	10.1021/jm901098m	Unchecked	1
19746976	10.1021/jm901098m	HCT-116	1

Data from ChEMBL 36 via Core Engine