Compound Detail

CHEMBL2139947

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Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cc3)cc2)ccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2139947
Phase	Preclinical
Structure Type	MOL
InChI Key	KHZOJCQBHJUJFY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.5

MW (Da)

5.30

ALogP

HBA

HBD

54.9

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 10.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein-serine O-palmitoleoyltransferase porcupine CHEMBL1255163	IC50	10.13	10.13	0.1	1
Unchecked CHEMBL612545	IC50	10.13	10.13	0.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein-serine O-palmitoleoyltransferase porcupine	IC50	=	0.074	nM	10.13	Inhibition of porcupine activity (unknown origin) expressed in human HT1080 cell...	26522946
Unchecked	IC50	=	0.074	nM	10.13	Inhibition of Wnt pathway (unknown origin)	33822624

PubMed	DOI	Target Context	# Activities
29630366	10.1021/acs.jmedchem.8b00095	Protein-serine O-palmitoleoyltransferase porcupine	2
29630366	10.1021/acs.jmedchem.8b00095	HEK-293T	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
26522946	10.1016/j.bmcl.2015.10.032	Protein-serine O-palmitoleoyltransferase porcupine	1
29630366	10.1021/acs.jmedchem.8b00095	Unchecked	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
33822624	10.1021/acs.jmedchem.0c01799	Unchecked	1
33822624	10.1021/acs.jmedchem.0c01799	ADMET	1

Data from ChEMBL 36 via Core Engine