Compound Detail

CHEMBL1467999

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COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4cccc(C)c4)o3)c2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1467999
Phase	Preclinical
Structure Type	MOL
InChI Key	NZNDHONHDGUXHY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

429.5

MW (Da)

4.91

ALogP

HBA

HBD

86.5

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H23N3O4
MW	429.48
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-1.28

Activity Summary

IC50 10 meas. best 5.91

EC50 4 meas. best 5.21

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.91	5.235	1240.0	4
5-hydroxytryptamine receptor 1E CHEMBL2182	IC50	5.76	5.76	1755.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	5.48	5.48	3324.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.29	5.29	5160.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.29	5.29	5170.0	1
Sphingosine 1-phosphate receptor 3 CHEMBL3892	IC50	5.28	5.28	5206.0	1
Unchecked CHEMBL612545	EC50	5.21	5.015	6163.0	2
Signal transducer and activator of transcription 1-alpha/beta CHEMBL6101	IC50	4.95	4.95	11350.0	1
Neurotensin receptor type 1 CHEMBL4123	EC50	4.53	4.53	29500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1240.0	nM	5.91	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
5-hydroxytryptamine receptor 1E	IC50	=	1755.0	nM	5.76	PUBCHEM_BIOASSAY: Counterscreen assay for S1P3 antagonists: Dose response cell-b...	-
Unchecked	IC50	=	2350.0	nM	5.63	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-
Signal transducer and activator of transcription 3	IC50	=	3324.0	nM	5.48	PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (C...	-
X-box-binding protein 1	IC50	=	5160.0	nM	5.29	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
DNA damage-inducible transcript 3 protein	IC50	=	5170.0	nM	5.29	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Sphingosine 1-phosphate receptor 3	IC50	=	5206.0	nM	5.28	PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay for a...	-
Unchecked	EC50	=	6163.0	nM	5.21	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato...	-
Unchecked	IC50	=	8400.0	nM	5.08	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Signal transducer and activator of transcription 1-alpha/beta	IC50	=	11350.0	nM	4.95	PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-b...	-
Unchecked	EC50	=	15042.0	nM	4.82	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti...	-
Neurotensin receptor type 1	EC50	=	29500.0	nM	4.53	PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag...	-
Unchecked	IC50	=	47600.0	nM	4.32	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-

Data from ChEMBL 36 via Core Engine