Compound Detail

CHEMBL4593524

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCc1cc(Cc2ccc(CC(=O)NCCO)cc2)nc(-c2cccc(Cl)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4593524
Phase	Preclinical
Structure Type	MOL
InChI Key	NIRWNBPXDXMYJK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.9

MW (Da)

3.60

ALogP

HBA

HBD

75.1

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.1	7.575	0.8	2
3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275	IC50	6.89	6.89	128.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.51	5.51	3100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.8	nM	9.1	Inhibition of recombinant human His6-tagged PDE4D7 UCR1 S129D mutant expressed i...	31013090
3',5'-cyclic-AMP phosphodiesterase 4B	IC50	=	128.0	nM	6.89	Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed i...	31013090
Unchecked	IC50	=	885.0	nM	6.05	Inhibition of recombinant human wild-type His6-tagged PDE4D7 UCR1 domain (S129 r...	31013090
Cytochrome P450 3A4	IC50	=	3100.0	nM	5.51	Inhibition of CYP3A4 (unknown origin) by fluorescence-based assay	31013090

PubMed	DOI	Target Context	# Activities
31013090	10.1021/acs.jmedchem.9b00193	Unchecked	8
31013090	10.1021/acs.jmedchem.9b00193	ADMET	5
31013090	10.1021/acs.jmedchem.9b00193	3',5'-cyclic-AMP phosphodiesterase 4B	2
31013090	10.1021/acs.jmedchem.9b00193	Mus musculus	2
31013090	10.1021/acs.jmedchem.9b00193	3',5'-cyclic-AMP phosphodiesterase 4D	2
31013090	10.1021/acs.jmedchem.9b00193	Cytochrome P450 3A4	1
31013090	10.1021/acs.jmedchem.9b00193	No relevant target	1

Data from ChEMBL 36 via Core Engine