Compound Detail

CHEMBL1613675

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Br.CCCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1613675
Phase	Preclinical
Structure Type	MOL
InChI Key	VCKFIUBWADXSCI-UHFFFAOYSA-N
Parent Compound	CHEMBL586602
Active Moiety	CHEMBL586602

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

314.5

MW (Da)

5.09

ALogP

HBA

HBD

28.8

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H35BrN2
MW	395.43
Aromatic Rings	1
Heavy Atoms	23
NP-Likeness	-0.35

Activity Summary

EC50 12 meas. best 7.96

IC50 9 meas. best 6.48

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	7.96	5.3691	11.0	11
Unchecked CHEMBL612545	IC50	6.48	5.1425	330.0	8
Calpain-2 catalytic subunit CHEMBL4143	IC50	5.33	5.33	4682.6	1
Neurotensin receptor type 1 CHEMBL4123	EC50	5.18	5.18	6650.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	11.0	nM	7.96	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ...	-
Unchecked	IC50	=	330.0	nM	6.48	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Unchecked	EC50	=	370.0	nM	6.43	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	IC50	=	680.0	nM	6.17	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Unchecked	IC50	=	3400.0	nM	5.47	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	EC50	=	3435.0	nM	5.46	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Unchecked	EC50	=	3515.0	nM	5.45	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	IC50	=	4410.0	nM	5.36	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Calpain-2 catalytic subunit	IC50	=	4682.63	nM	5.33	PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a...	-
Unchecked	EC50	=	6111.0	nM	5.21	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Neurotensin receptor type 1	EC50	=	6650.0	nM	5.18	PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag...	-
Unchecked	EC50	=	6693.0	nM	5.17	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	EC50	=	9000.0	nM	5.05	PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators...	-
Unchecked	EC50	=	11300.0	nM	4.95	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
Unchecked	EC50	=	25600.0	nM	4.59	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
Unchecked	EC50	=	26800.0	nM	4.57	PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th...	-
Unchecked	IC50	=	30930.0	nM	4.51	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	31290.0	nM	4.5	PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit...	-
Unchecked	IC50	=	42100.0	nM	4.38	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	53770.0	nM	4.27	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-

Data from ChEMBL 36 via Core Engine