Compound Detail

CHEMBL1600114

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CNc1nc(-c2ccccc2)[n+](-c2ccc(C)cc2)s1.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1600114
Phase	Preclinical
Structure Type	MOL
InChI Key	NUKWAQSAYYSJPC-UHFFFAOYSA-N
Parent Compound	CHEMBL1625404
Active Moiety	CHEMBL1625404

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

282.4

MW (Da)

3.44

ALogP

HBA

HBD

28.8

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H16BrN3S
MW	362.30
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	-0.75

Activity Summary

IC50 15 meas. best 6.56

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	6.56	6.0067	278.0	3
Histone acetyltransferase RTT109 CHEMBL3414417	IC50	5.77	5.3733	1700.0	3
Histone acetyltransferase p300 CHEMBL3784	IC50	5.7	5.7	2000.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.47	5.1233	3360.0	3
Phosphoethanolamine/phosphocholine phosphatase CHEMBL6113	IC50	5.35	5.35	4470.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	5.16	5.16	6890.0	1
Histone acetyltransferase GCN5 CHEMBL4669	IC50	5.09	5.09	8100.0	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.98	4.98	10500.0	1
Unchecked CHEMBL612545	IC50	4.73	4.73	18620.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	278.0	nM	6.56	PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	1400.0	nM	5.85	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Histone acetyltransferase RTT109	IC50	=	1700.0	nM	5.77	Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet...	25634295
Histone acetyltransferase p300	IC50	=	2000.0	nM	5.7	Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using ...	25634295
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	2480.0	nM	5.61	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	3360.0	nM	5.47	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Histone acetyltransferase RTT109	IC50	=	3500.0	nM	5.46	Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet...	25634295
Phosphoethanolamine/phosphocholine phosphatase	IC50	=	4470.0	nM	5.35	PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay...	-
Mannose-6-phosphate isomerase	IC50	=	6890.0	nM	5.16	PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom...	-
Histone acetyltransferase GCN5	IC50	=	8100.0	nM	5.09	Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetra...	25634295
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	8680.0	nM	5.06	PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	10500.0	nM	4.98	PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv...	-
Histone acetyltransferase RTT109	IC50	=	13000.0	nM	4.89	Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet...	25634295
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	14600.0	nM	4.84	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-
Unchecked	IC50	=	18620.0	nM	4.73	PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified...	-

Literature References

PubMed	DOI	Target Context	# Activities
25634295	10.1021/jm5019093	Histone acetyltransferase RTT109	6
25634295	10.1021/jm5019093	No relevant target	4
25634295	10.1021/jm5019093	Histone acetyltransferase p300	2
25634295	10.1021/jm5019093	Histone acetyltransferase GCN5	2

Data from ChEMBL 36 via Core Engine