Compound Detail

CHEMBL1537481

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COc1ccc(-c2c(C#N)c(N)nc3c2CCc2ccccc2-3)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1537481
Phase	Preclinical
Structure Type	MOL
InChI Key	GGTKSBGQTCSOOX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.4

MW (Da)

3.99

ALogP

HBA

HBD

81.2

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.17

EC50 3 meas. best 5.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.29	5.27	5191.0	2
Zinc finger protein GLI1 CHEMBL5007	IC50	5.17	5.17	6700.0	1
Unchecked CHEMBL612545	IC50	5.08	4.5075	8280.0	4
Sphingosine 1-phosphate receptor 4 CHEMBL3230	EC50	4.36	4.36	43600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	5191.0	nM	5.29	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	5589.0	nM	5.25	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Zinc finger protein GLI1	IC50	=	6700.0	nM	5.17	PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SU...	-
Unchecked	IC50	=	8280.0	nM	5.08	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Unchecked	IC50	=	38100.0	nM	4.42	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-
Sphingosine 1-phosphate receptor 4	EC50	=	43600.0	nM	4.36	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Unchecked	IC50	=	53600.0	nM	4.27	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	54400.0	nM	4.26	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-

Data from ChEMBL 36 via Core Engine