Compound Detail

CHEMBL454806

Enter ChEMBL ID:

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

CCOCCCCOc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL454806
Phase	Preclinical
Structure Type	MOL
InChI Key	MHFFPFLMIZYTNJ-OIDHKYIRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

708.9

MW (Da)

8.35

ALogP

HBA

HBD

71.1

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421	IC50	6.46	6.46	350.0	1
Unchecked CHEMBL612545	IC50	6.46	6.46	350.0	1
K562 CHEMBL385	IC50	5.39	5.39	4080.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	IC50	=	350.0	nM	6.46	Inhibition of calmodulin-dependent phosphodiesterase	1955879
Unchecked	IC50	=	350.0	nM	6.46	Inhibition of calmodulin-stimulated Ca2+/Mg2+ ATPase activity in human erythrocy...	1955879
K562	IC50	=	4080.0	nM	5.39	Cytotoxicity against human imatinib-resistant K562 leukemia cells expressing p21...	19285759

PubMed	DOI	Target Context	# Activities
1955879	10.1021/np50075a001	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	1
1955879	10.1021/np50075a001	Unchecked	1
19285759	10.1016/j.ejmech.2009.02.018	K562	1

Data from ChEMBL 36 via Core Engine