Compound Detail

CHEMBL1416329

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COc1ccccc1CNCC(O)Cn1c2ccccc2c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1416329
Phase	Preclinical
Structure Type	MOL
InChI Key	JFNQPYACHVDAKM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.5

MW (Da)

3.95

ALogP

HBA

HBD

46.4

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.81

EC50 3 meas. best 5.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.09	5.0867	8088.0	3
Dynamin-1 CHEMBL4958	IC50	4.81	4.81	15500.0	1
Unchecked CHEMBL612545	IC50	4.32	4.1367	47900.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	8088.0	nM	5.09	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	8210.0	nM	5.09	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	EC50	=	8310.0	nM	5.08	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Dynamin-1	IC50	=	15500.0	nM	4.81	Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) ...	36577213
Unchecked	IC50	=	47900.0	nM	4.32	Inhibition of clathrin-mediated endocytosis in serum-starved human U2OS cells as...	36577213
Unchecked	IC50	=	88740.0	nM	4.05	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	IC50	=	92020.0	nM	4.04	PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit...	-

PubMed	DOI	Target Context	# Activities
36577213	10.1016/j.ejmech.2022.115001	Dynamin-1	1
36577213	10.1016/j.ejmech.2022.115001	Unchecked	1

Data from ChEMBL 36 via Core Engine