Compound Detail

CHEMBL156383

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Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL156383
Phase	Preclinical
Structure Type	MOL
InChI Key	ABXZOXDTHTTZJW-GFCCVEGCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

287.3

MW (Da)

1.94

ALogP

HBA

HBD

93.0

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.63

Ki 3 meas. best 4.6

EC50 2 meas. best 5.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 CHEMBL3885630	IC50	5.63	5.63	2330.0	1
Unchecked CHEMBL612545	IC50	5.49	4.99	3226.0	2
Zinc finger protein mex-5 CHEMBL1293319	EC50	5.26	5.26	5431.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	5.2	5.2	6359.0	1
Intestinal-type alkaline phosphatase CHEMBL3151	IC50	5.09	5.09	8060.0	1
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	IC50	5.0	5.0	10100.0	1
Adrenergic receptor alpha CHEMBL2094111	Ki	4.6	4.6	25000.0	1
Adrenergic receptor beta CHEMBL2095166	Ki	4.52	4.52	30000.0	1
Dopamine receptor CHEMBL2093868	Ki	4.46	4.46	35000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1	IC50	=	2330.0	nM	5.63	PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay f...	-
Unchecked	IC50	=	3226.0	nM	5.49	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
Zinc finger protein mex-5	EC50	=	5431.0	nM	5.26	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
RNA-binding protein pos-1	EC50	=	6359.0	nM	5.2	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Intestinal-type alkaline phosphatase	IC50	=	8060.0	nM	5.09	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ...	-
Alkaline phosphatase, tissue-nonspecific isozyme	IC50	=	10100.0	nM	5.0	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti...	-
Adrenergic receptor alpha	Ki	=	25000.0	nM	4.6	Inhibition of [3H]WB-4101 binding to alpha adrenergic receptor from rat cerebral...	6248642
Adrenergic receptor beta	Ki	=	30000.0	nM	4.52	Inhibition of [3H]dihydroalprenolol binding to Beta adrenergic receptor from rat...	6248642
Unchecked	IC50	=	32176.0	nM	4.49	PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio...	-
Dopamine receptor	Ki	=	35000.0	nM	4.46	Inhibition of [3H]spiroperidol binding to dopamine receptor from rat striatum me...	6248642

PubMed	DOI	Target Context	# Activities
6248642	10.1021/jm00180a013	Adrenergic receptor beta	1
6248642	10.1021/jm00180a013	Dopamine receptor	1
6248642	10.1021/jm00180a013	Adrenergic receptor alpha	1

Data from ChEMBL 36 via Core Engine