Compound Detail

CHEMBL1566610

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C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)[C@@H]4C=CC(=O)[C@]43C)[C@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1566610
Phase	Preclinical
Structure Type	MOL
InChI Key	YTQIEACOYYTJSM-SGTGAOPFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

592.6

MW (Da)

3.00

ALogP

HBA

HBD

139.3

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C33H36O10
MW	592.64
Aromatic Rings	0
Heavy Atoms	43
NP-Likeness	1.88

Activity Summary

IC50 12 meas. best 6.83

EC50 6 meas. best 7.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BJ CHEMBL614358	EC50	7.28	6.3333	52.5	3
CHO CHEMBL613853	IC50	6.83	6.83	147.4	1
Jurkat CHEMBL397	IC50	6.54	6.54	290.0	1
Unchecked CHEMBL612545	EC50	6.48	6.48	332.0	1
Unchecked CHEMBL612545	IC50	6.42	6.0267	377.0	3
Heat shock factor protein 1 CHEMBL5313	EC50	6.01	6.01	980.0	1
G-protein coupled receptor 55 CHEMBL1075322	IC50	5.73	5.73	1849.2	1
Type-1 angiotensin II receptor CHEMBL227	IC50	5.22	5.22	6054.0	1
Toll-like receptor 9 CHEMBL5804	IC50	5.14	5.14	7301.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.04	4.955	9138.0	2
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	4.88	4.88	13300.0	1
Beta Lactamase CHEMBL1293246	IC50	4.75	4.75	17855.0	1
Protein RecA CHEMBL1741171	EC50	4.34	4.34	46000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJ	EC50	=	52.5	nM	7.28	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
CHO	IC50	=	147.37	nM	6.83	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Jurkat	IC50	=	290.0	nM	6.54	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b...	-
Unchecked	EC50	=	332.0	nM	6.48	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	354.0	nM	6.45	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	377.0	nM	6.42	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both...	-
Heat shock factor protein 1	EC50	=	980.0	nM	6.01	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	IC50	=	1468.0	nM	5.83	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Unchecked	IC50	=	1480.0	nM	5.83	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot...	-
G-protein coupled receptor 55	IC50	=	1849.22	nM	5.73	PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of...	-
BJ	EC50	=	5397.0	nM	5.27	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Type-1 angiotensin II receptor	IC50	=	6054.0	nM	5.22	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-
Toll-like receptor 9	IC50	=	7301.0	nM	5.14	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Kappa-type opioid receptor	IC50	=	9138.0	nM	5.04	PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	13300.0	nM	4.88	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Kappa-type opioid receptor	IC50	=	13400.0	nM	4.87	PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa...	-
Beta Lactamase	IC50	=	17855.0	nM	4.75	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen...	-
Protein RecA	EC50	=	46000.0	nM	4.34	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-

Literature References

PubMed	DOI	Target Context	# Activities
7328595	10.1021/jm00140a003	Mus musculus	10

Data from ChEMBL 36 via Core Engine