Compound Detail

CHEMBL434516

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COc1ccccc1C(=O)N[C@@H]1N=C(c2ccccc2)c2cc(N)cc3c2N(CC3)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL434516
Phase	Preclinical
Structure Type	MOL
InChI Key	IRYRZMDNUGMWSV-QHCPKHFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.5

MW (Da)

2.77

ALogP

HBA

HBD

97.0

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.91	6.44	123.0	2
Phosphodiesterase 4 CHEMBL2093863	IC50	6.3	6.3	500.0	1
Phosphodiesterase, PDE1/PDE5 CHEMBL2097161	IC50	4.03	4.03	93200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	123.0	nM	6.91	In vitro inhibition of TNF-alpha release from human peripheral blood monocytes	11123995
Phosphodiesterase 4	IC50	=	500.0	nM	6.3	Inhibition of phosphodiesterase type 4 isozyme (PDE4) from the U937 human cell l...	11123995
Unchecked	IC50	=	1061.0	nM	5.97	In vitro inhibition of TNF-alpha-release from human whole blood	11123995
Phosphodiesterase, PDE1/PDE5	IC50	=	93200.0	nM	4.03	Inhibition of phosphodiesterase 1/5 isozyme (PDE1/5) mixture isolated from the g...	11123995

PubMed	DOI	Target Context	# Activities
11123995	10.1021/jm000315p	Unchecked	2
11123995	10.1021/jm000315p	Phosphodiesterase 4	1
11123995	10.1021/jm000315p	Phosphodiesterase 3	1
11123995	10.1021/jm000315p	Phosphodiesterase, PDE1/PDE5	1

Data from ChEMBL 36 via Core Engine