Compound Detail

CHEMBL496633

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CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2cc(O)ccc23)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL496633
Phase	Preclinical
Structure Type	MOL
InChI Key	DWMBXHWBPZZCTN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.5

MW (Da)

6.25

ALogP

HBA

HBD

45.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 5 meas. best 5.58

IC50 3 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Streptokinase A CHEMBL1293228	EC50	5.58	5.58	2645.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.58	5.58	2613.0	1
Streptococcus CHEMBL612313	EC50	5.29	5.29	5069.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.22	5.22	5960.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.22	5.22	6040.0	1
HEK293 CHEMBL614818	IC50	4.82	4.82	15324.0	1
Unchecked CHEMBL612545	EC50	4.54	4.54	29100.0	1
Insulin-degrading enzyme CHEMBL1293287	EC50	4.39	4.39	41004.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Streptococcus sp. 'group A'	EC50	=	2613.0	nM	5.58	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptokinase A	EC50	=	2645.0	nM	5.58	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus	EC50	=	5069.0	nM	5.29	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
X-box-binding protein 1	IC50	=	5960.0	nM	5.22	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
DNA damage-inducible transcript 3 protein	IC50	=	6040.0	nM	5.22	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
HEK293	IC50	=	15324.0	nM	4.82	PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)...	-
Unchecked	EC50	=	29100.0	nM	4.54	PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators...	-
Insulin-degrading enzyme	EC50	=	41004.0	nM	4.39	PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dos...	-

PubMed	DOI	Target Context	# Activities
10924160	10.1021/np000020e	MOLT-4	2
10924160	10.1021/np000020e	HOP-18	1
10924160	10.1021/np000020e	NCI-H522	1
37467619	10.1016/j.ejmech.2023.115627	Staphylococcus aureus	1
37467619	10.1016/j.ejmech.2023.115627	Klebsiella pneumoniae	1
37467619	10.1016/j.ejmech.2023.115627	Escherichia coli	1
37467619	10.1016/j.ejmech.2023.115627	Pseudomonas aeruginosa	1

Data from ChEMBL 36 via Core Engine