Compound Detail

CHEMBL1409219

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CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CNCCN(C)C.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1409219
Phase	Preclinical
Structure Type	MOL
InChI Key	CSUXHYJFQAMTAP-UHFFFAOYSA-N
Parent Compound	CHEMBL1619798
Active Moiety	CHEMBL1619798

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

451.6

MW (Da)

4.35

ALogP

HBA

HBD

70.7

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H30ClN3O3S
MW	488.05
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	-1.40

Activity Summary

IC50 9 meas. best 5.03

EC50 4 meas. best 5.13

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.13	5.035	7380.0	4
Type-1 angiotensin II receptor CHEMBL227	IC50	5.03	5.03	9333.0	1
Ubiquitin-conjugating enzyme E2 N CHEMBL6089	IC50	5.0	4.97	10054.0	2
Protein skinhead-1 CHEMBL2146298	IC50	4.96	4.94	10900.0	3
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.49	4.49	32500.0	1
Unchecked CHEMBL612545	IC50	4.08	4.08	82185.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	7380.0	nM	5.13	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	EC50	=	7710.0	nM	5.11	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
Unchecked	EC50	=	9161.0	nM	5.04	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Type-1 angiotensin II receptor	IC50	=	9333.0	nM	5.03	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-
Ubiquitin-conjugating enzyme E2 N	IC50	=	10054.0	nM	5.0	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U...	-
Protein skinhead-1	IC50	=	10900.0	nM	4.96	PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluores...	-
Protein skinhead-1	IC50	=	10900.0	nM	4.96	PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 in a fluore...	-
Ubiquitin-conjugating enzyme E2 N	IC50	=	11381.0	nM	4.94	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U...	-
Protein skinhead-1	IC50	=	12500.0	nM	4.9	PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluore...	-
Unchecked	EC50	=	13682.0	nM	4.86	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Apoptotic protease-activating factor 1	IC50	=	32500.0	nM	4.49	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Unchecked	IC50	=	82680.0	nM	4.08	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	IC50	=	82185.0	nM	4.08	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-

Data from ChEMBL 36 via Core Engine