Compound Detail

CHEMBL2059860

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Cc1ccc(-c2c[nH]cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2059860
Phase	Preclinical
Structure Type	MOL
InChI Key	VMANFLQBPGTNHR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.4

MW (Da)

4.61

ALogP

HBA

HBD

79.9

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.41

IC50 1 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein smoothened CHEMBL5971	EC50	7.41	7.41	39.2	1
Protein smoothened CHEMBL6080	EC50	7.41	7.41	39.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	5.8	5.8	1600.0	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	=	39.2	nM	7.41	Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in al...	22704236
Protein smoothened	EC50	=	39.0	nM	7.41	Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells a...	31862310
Mitogen-activated protein kinase 14	IC50	=	1600.0	nM	5.8	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