Compound Detail

CHEMBL1708334

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Clc1nss/c1=N\c1ccc(Br)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1708334
Phase	Preclinical
Structure Type	MOL
InChI Key	LJAVWPXZZIDCAS-FLIBITNWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

307.6

MW (Da)

3.85

ALogP

HBA

HBD

25.2

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C8H4BrClN2S2
MW	307.63
Aromatic Rings	2
Heavy Atoms	14
NP-Likeness	-1.40

Activity Summary

IC50 10 meas. best 5.38

EC50 1 meas. best 6.19

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Feline immunodeficiency virus CHEMBL613744	EC50	6.19	6.19	640.0	1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	5.38	5.16	4160.0	2
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.2	5.2	6250.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	5.14	5.14	7280.0	1
MCF7 CHEMBL387	IC50	4.96	4.96	11000.0	1
PANC-1 CHEMBL614139	IC50	4.46	4.46	35000.0	1
5637 CHEMBL612565	IC50	4.44	4.44	36000.0	1
Unchecked CHEMBL612545	IC50	4.37	4.33	43000.0	2
DU-145 CHEMBL613508	IC50	4.32	4.32	48000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Feline immunodeficiency virus	EC50	=	640.0	nM	6.19	Antiviral activity against Feline immunodeficiency virus infected in IL2 indepen...	35653871
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	4160.0	nM	5.38	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
DNA damage-inducible transcript 3 protein	IC50	=	6250.0	nM	5.2	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Mannose-6-phosphate isomerase	IC50	=	7280.0	nM	5.14	PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ...	-
MCF7	IC50	=	11000.0	nM	4.96	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	33951490
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	11600.0	nM	4.94	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
PANC-1	IC50	=	35000.0	nM	4.46	Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i...	33951490
5637	IC50	=	36000.0	nM	4.44	Cytotoxicity against human 5637 cells assessed as reduction in cell viability in...	33951490
Unchecked	IC50	=	43000.0	nM	4.37	Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in...	33951490
DU-145	IC50	=	48000.0	nM	4.32	Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ...	33951490
Unchecked	IC50	=	51000.0	nM	4.29	Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in...	33951490

Literature References

PubMed	DOI	Target Context	# Activities
33951490	10.1016/j.bmcl.2021.128078	Unchecked	3
35653871	10.1016/j.bmc.2022.116834	Unchecked	3
33951490	10.1016/j.bmcl.2021.128078	MCF7	1
33951490	10.1016/j.bmcl.2021.128078	5637	1
33951490	10.1016/j.bmcl.2021.128078	DU-145	1
33951490	10.1016/j.bmcl.2021.128078	PANC-1	1
33951490	10.1016/j.bmcl.2021.128078	A-431	1
35653871	10.1016/j.bmc.2022.116834	Feline immunodeficiency virus	1
35653871	10.1016/j.bmc.2022.116834	ADMET	1
-	10.6019/EOS300108	HepG2	1

Data from ChEMBL 36 via Core Engine