Compound Detail

CHEMBL1459746

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CCN1C/C(=C/c2ccc(OC)c(O)c2)C(=O)/C(=C/c2ccc(OC)c(O)c2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1459746
Phase	Preclinical
Structure Type	MOL
InChI Key	UDVWXXKUVFFLEB-BUOZRGFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

395.5

MW (Da)

3.49

ALogP

HBA

HBD

79.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H25NO5
MW	395.46
Aromatic Rings	2
Heavy Atoms	29
NP-Likeness	-0.01

Activity Summary

IC50 10 meas. best 6.17

EC50 9 meas. best 6.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.66	6.07	221.0	4
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	EC50	6.42	6.42	380.0	1
BJ CHEMBL614358	EC50	6.42	5.985	380.0	4
Unchecked CHEMBL612545	IC50	6.17	4.9933	670.0	6
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.82	5.82	1500.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.27	5.27	5330.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.24	5.24	5740.0	1
MDM2-MDMX CHEMBL4106123	IC50	5.07	5.07	8470.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	221.0	nM	6.66	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	EC50	=	374.0	nM	6.43	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
E3 ubiquitin-protein ligase Mdm2	EC50	=	380.0	nM	6.42	PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [R...	-
BJ	EC50	=	380.0	nM	6.42	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
Unchecked	IC50	=	670.0	nM	6.17	PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening...	-
BJ	EC50	=	1255.0	nM	5.9	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	1343.0	nM	5.87	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	1350.0	nM	5.87	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Tyrosine-protein kinase JAK2	IC50	=	1500.0	nM	5.82	PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2...	-
BJ	EC50	=	1777.0	nM	5.75	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	4838.0	nM	5.32	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
DNA damage-inducible transcript 3 protein	IC50	=	5330.0	nM	5.27	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
X-box-binding protein 1	IC50	=	5740.0	nM	5.24	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Unchecked	IC50	=	7639.0	nM	5.12	PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact...	-
MDM2-MDMX	IC50	=	8470.0	nM	5.07	PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact...	-
Unchecked	IC50	=	9780.0	nM	5.01	PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact...	-
Unchecked	IC50	=	22500.0	nM	4.65	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	25200.0	nM	4.6	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Unchecked	IC50	=	39000.0	nM	4.41	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-

Literature References

PubMed	DOI	Target Context	# Activities
30523084	10.1126/science.aat9446	Plasmodium berghei	4
30523084	10.1126/science.aat9446	HepG2-CD81	2

Data from ChEMBL 36 via Core Engine