Compound Detail

CHEMBL1596681

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Br.CCCCCCCCCn1c2c(c(=N)c3c1CCC3)CCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1596681
Phase	Preclinical
Structure Type	MOL
InChI Key	DSQKTRIBANKXHF-UHFFFAOYSA-N
Parent Compound	CHEMBL1625618
Active Moiety	CHEMBL1625618

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

300.5

MW (Da)

4.70

ALogP

HBA

HBD

28.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H33BrN2
MW	381.40
Aromatic Rings	1
Heavy Atoms	22
NP-Likeness	-0.34

Activity Summary

IC50 15 meas. best 6.34

EC50 8 meas. best 6.38

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.38	6.11	420.0	5
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	6.34	5.69	459.0	2
Unchecked CHEMBL612545	IC50	6.01	4.752	980.0	10
BJ CHEMBL614358	EC50	5.94	5.5667	1145.0	3
NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208	IC50	5.2	5.12	6260.0	2
Calpain-2 catalytic subunit CHEMBL4143	IC50	5.14	5.14	7181.7	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	420.0	nM	6.38	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Sphingosine 1-phosphate receptor 2	IC50	=	459.0	nM	6.34	PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S...	-
Unchecked	EC50	=	520.0	nM	6.28	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	EC50	=	561.0	nM	6.25	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	728.0	nM	6.14	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	IC50	=	980.0	nM	6.01	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
BJ	EC50	=	1145.0	nM	5.94	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	2070.0	nM	5.68	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	EC50	=	3158.0	nM	5.5	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
NACHT, LRR and PYD domains-containing protein 3	IC50	=	6260.0	nM	5.2	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast usi...	-
Calpain-2 catalytic subunit	IC50	=	7181.68	nM	5.14	PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a...	-
Unchecked	IC50	=	7670.0	nM	5.12	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
BJ	EC50	=	8370.0	nM	5.08	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Sphingosine 1-phosphate receptor 2	IC50	=	9032.0	nM	5.04	PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec...	-
NACHT, LRR and PYD domains-containing protein 3	IC50	=	9020.0	nM	5.04	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of i...	-
Unchecked	IC50	=	10630.0	nM	4.97	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	IC50	=	10700.0	nM	4.97	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Unchecked	IC50	=	17390.0	nM	4.76	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	36675.0	nM	4.44	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	IC50	=	37200.0	nM	4.43	PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit...	-

Data from ChEMBL 36 via Core Engine