Compound Detail

CHEMBL1321622

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O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1321622
Phase	Preclinical
Structure Type	MOL
InChI Key	CJLLKQRMMUVQNY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.8

MW (Da)

2.37

ALogP

HBA

HBD

71.5

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.95

EC50 3 meas. best 6.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.98	6.6567	104.0	3
Unchecked CHEMBL612545	IC50	5.95	5.3725	1130.0	4
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	5.38	5.38	4203.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	104.0	nM	6.98	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	EC50	=	283.0	nM	6.55	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	EC50	=	364.0	nM	6.44	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	IC50	=	1130.0	nM	5.95	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B...	-
Unchecked	IC50	=	1260.0	nM	5.9	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel...	-
Heat shock protein HSP 90-alpha	IC50	=	4203.0	nM	5.38	PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput s...	-
Unchecked	IC50	=	7000.0	nM	5.16	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c...	-
Unchecked	IC50	=	33031.0	nM	4.48	PUBCHEM_BIOASSAY: Luminescence-based counterscreen assay for HSP90 inhibitors: d...	-

Data from ChEMBL 36 via Core Engine