Compound Detail

CHEMBL4519708

Enter ChEMBL ID:

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

CCCCNC(=O)C#Cc1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4519708
Phase	Preclinical
Structure Type	MOL
InChI Key	QBSSMBQSBXGATC-LOSJGSFVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.6

MW (Da)

4.81

ALogP

HBA

HBD

71.0

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.22

Ki 2 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Class 1 phosphodiesterase PDEB1 CHEMBL2010636	Ki	6.4	6.4	398.1	1
Trypanosoma brucei CHEMBL612849	IC50	6.22	6.21	600.0	2
3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275	Ki	6.2	6.2	631.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Class 1 phosphodiesterase PDEB1	Ki	=	398.11	nM	6.4	Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) ex...	31327675
Trypanosoma brucei	IC50	=	600.0	nM	6.22	Antitrypanosomal activity against suramin sensitive Trypanosoma brucei Squib427 ...	31327675
Trypanosoma brucei	IC50	=	630.96	nM	6.2	Antitrypanosomal activity against suramin sensitive Trypanosoma brucei Squib427 ...	31327675
3',5'-cyclic-AMP phosphodiesterase 4B	Ki	=	630.96	nM	6.2	Inhibition of human PDE4B catalytic domain incubated for 20 mins using cAMP as s...	31327675

PubMed	DOI	Target Context	# Activities
31327675	10.1016/j.bmc.2019.06.027	Trypanosoma brucei	2
31327675	10.1016/j.bmc.2019.06.027	Unchecked	2
31327675	10.1016/j.bmc.2019.06.027	Class 1 phosphodiesterase PDEB1	1
31327675	10.1016/j.bmc.2019.06.027	3',5'-cyclic-AMP phosphodiesterase 4B	1

Data from ChEMBL 36 via Core Engine