Compound Detail

CHEMBL1453822

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Cc1cc(C)c2c(=O)n(CC(=O)NC3CCCC3)sc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1453822
Phase	Preclinical
Structure Type	MOL
InChI Key	RMWNLJAELRCTTO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

305.4

MW (Da)

2.13

ALogP

HBA

HBD

64.0

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.71	5.71	1970.0	1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	5.12	4.745	7600.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	1970.0	nM	5.71	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	7600.0	nM	5.12	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	42700.0	nM	4.37	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-

Data from ChEMBL 36 via Core Engine