Compound Detail

CHEMBL1587596

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Oc1c(Cl)cc(CN2CCCCC2)c2cccnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1587596
Phase	Preclinical
Structure Type	MOL
InChI Key	ULERRWVRHLPJJX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

276.8

MW (Da)

3.58

ALogP

HBA

HBD

36.4

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 6.15

IC50 3 meas. best 5.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.15	5.0833	710.0	3
BJ CHEMBL614358	EC50	5.86	4.8567	1385.0	3
Unchecked CHEMBL612545	IC50	5.04	4.8567	9150.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	710.0	nM	6.15	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
BJ	EC50	=	1385.0	nM	5.86	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	9150.0	nM	5.04	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	IC50	=	14950.0	nM	4.83	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	EC50	=	15200.0	nM	4.82	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
Unchecked	IC50	=	19960.0	nM	4.7	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
BJ	EC50	=	25900.0	nM	4.59	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	EC50	=	53130.0	nM	4.28	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	76133.0	nM	4.12	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-

Data from ChEMBL 36 via Core Engine