Compound Detail

CHEMBL1575502

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CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccccc21.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1575502
Phase	Preclinical
Structure Type	MOL
InChI Key	SMJWNXMDSOFBPI-UHFFFAOYSA-M
Parent Compound	CHEMBL1625914
Active Moiety	CHEMBL1625914

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.5

MW (Da)

5.39

ALogP

HBA

HBD

7.1

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.5

EC50 2 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.5	5.97	320.0	3
Unchecked CHEMBL612545	EC50	5.96	5.96	1100.0	1
COUP transcription factor 2 CHEMBL1961790	IC50	5.81	5.81	1548.0	1
Jurkat CHEMBL397	IC50	5.58	5.58	2600.0	1
Troponin, cardiac muscle CHEMBL2095202	EC50	4.98	4.98	10367.0	1
Calpain-2 catalytic subunit CHEMBL4143	IC50	4.78	4.78	16440.2	1
Tegument protein VP16 CHEMBL4218	IC50	4.66	4.66	21972.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	320.0	nM	6.5	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot...	-
Unchecked	EC50	=	1100.0	nM	5.96	PUBCHEM_BIOASSAY: HCS for Compounds that Up-Regulate Insulin Promoter Activity i...	-
Unchecked	IC50	=	1410.0	nM	5.85	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
COUP transcription factor 2	IC50	=	1548.0	nM	5.81	PubChem BioAssay. Luminescence-based cell-based high throughput dose response as...	-
Jurkat	IC50	=	2600.0	nM	5.58	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b...	-
Unchecked	IC50	=	2730.0	nM	5.56	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Troponin, cardiac muscle	EC50	=	10367.0	nM	4.98	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Calpain-2 catalytic subunit	IC50	=	16440.24	nM	4.78	PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a...	-
Tegument protein VP16	IC50	=	21972.0	nM	4.66	PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescenc...	-

Data from ChEMBL 36 via Core Engine