Compound Detail

CHEMBL2059861

Enter ChEMBL ID:

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

Cc1ccc(-c2nccn2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2059861
Phase	Preclinical
Structure Type	MOL
InChI Key	YLQZACBCJBUTDN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.5

MW (Da)

4.62

ALogP

HBA

HBD

69.0

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.75

IC50 1 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein smoothened CHEMBL5971	EC50	7.75	7.75	18.0	1
Protein smoothened CHEMBL6080	EC50	7.75	7.75	18.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	4.82	4.82	15000.0	1

Parameter	Value	Units	Species
Fu	0.051	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein smoothened	EC50	=	18.0	nM	7.75	Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in al...	22704236
Protein smoothened	EC50	=	18.0	nM	7.75	Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells a...	31862310
Mitogen-activated protein kinase 14	IC50	=	15000.0	nM	4.82	Inhibition of p38alpha	22704236

PubMed	DOI	Target Context	# Activities
22704236	10.1016/j.bmcl.2012.04.104	Protein smoothened	2
31862310	10.1016/j.bmc.2019.115227	No relevant target	2
22704236	10.1016/j.bmcl.2012.04.104	Mitogen-activated protein kinase 14	1
22704236	10.1016/j.bmcl.2012.04.104	No relevant target	1
22704236	10.1016/j.bmcl.2012.04.104	Plasma	1
-	10.6019/CHEMBL3301361	No relevant target	1
-	10.6019/CHEMBL3301361	ADMET	1
31862310	10.1016/j.bmc.2019.115227	Protein smoothened	1

Data from ChEMBL 36 via Core Engine