Compound Detail

CHEMBL1392527

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CCOCCCNC(=O)c1ccc2c(c1)N=C(CC)c1cc(Br)ccc1S2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1392527
Phase	Preclinical
Structure Type	MOL
InChI Key	ANXOZKCBYCVCHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.4

MW (Da)

5.60

ALogP

HBA

HBD

50.7

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.47

IC50 2 meas. best 5.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BJ CHEMBL614358	EC50	6.47	6.2967	342.0	3
Unchecked CHEMBL612545	EC50	6.45	6.45	358.0	1
Unchecked CHEMBL612545	IC50	5.84	5.545	1460.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJ	EC50	=	342.0	nM	6.47	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	358.0	nM	6.45	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	455.0	nM	6.34	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	828.0	nM	6.08	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	IC50	=	1460.0	nM	5.84	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Unchecked	IC50	=	5670.0	nM	5.25	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-

Data from ChEMBL 36 via Core Engine