Compound Detail

CHEMBL3951007

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O=C(O)c1ccc(-c2ccccc2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3951007
Phase	Preclinical
Structure Type	MOL
InChI Key	QGMFBCDNJUZQBZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

204.2

MW (Da)

3.11

ALogP

HBA

HBD

37.3

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.13

Kd 1 meas. best 3.57

Ki 1 meas. best 4.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	4.24	4.24	58000.0	1
Unchecked CHEMBL612545	IC50	4.13	4.13	74000.0	1
Ricin CHEMBL4756	IC50	3.74	3.74	181000.0	2
Ricin CHEMBL4756	Kd	3.57	3.57	270000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	58000.0	nM	4.24	Displacement of BODIPY TMR-X-labeled P11 peptide from recombinant N-terminal dec...	38340640
Unchecked	IC50	=	74000.0	nM	4.13	Inhibition of Rickettsia prowazekii str. Madrid E N-terminal His-tagged methioni...	28089350
Ricin	IC50	=	181000.0	nM	3.74	Inhibition of castor beans ricin toxin A subunit assessed as depurination of rib...	34648707
Ricin	IC50	=	181000.0	nM	3.74	Inhibition of castor beans ricin toxin A subunit assessed as depurination of rib...	34648707
Ricin	Kd	=	270000.0	nM	3.57	Binding affinity to castor beans ricin toxin A subunit assessed as dissociation ...	34648707

PubMed	DOI	Target Context	# Activities
38340640	10.1016/j.bmc.2024.117614	Unchecked	8
34648707	10.1021/acs.jmedchem.1c01370	Ricin	7
28089350	10.1016/j.bmc.2016.11.013	Unchecked	1
36821822	10.1021/acs.jmedchem.2c01882	Unchecked	1

Data from ChEMBL 36 via Core Engine