Compound Detail

CHEMBL1257089

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Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccc(F)cc3)SCC4)sc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1257089
Phase	Preclinical
Structure Type	MOL
InChI Key	XVMHQSDMKWQNBK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.6

MW (Da)

4.67

ALogP

HBA

HBD

76.9

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 7.4

IC50 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein-serine O-palmitoleoyltransferase porcupine CHEMBL1255164	EC50	7.4	7.4	40.0	1
Casein kinase I isoform delta CHEMBL4484	IC50	6.82	6.2667	150.0	3
Molecular identity unknown CHEMBL612546	IC50	6.27	6.27	538.0	1
HEK293 CHEMBL614818	EC50	5.46	5.46	3500.0	1
PANC-1 CHEMBL614139	EC50	5.31	5.31	4870.0	1
Unchecked CHEMBL612545	EC50	5.29	5.29	5070.0	1
MIA PaCa-2 CHEMBL614725	EC50	5.27	5.27	5340.0	1
SW-620 CHEMBL612262	EC50	5.06	5.06	8620.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein-serine O-palmitoleoyltransferase porcupine	EC50	=	40.0	nM	7.4	Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by...	23477365
Casein kinase I isoform delta	IC50	=	150.0	nM	6.82	Inhibition of rat GST-tagged CK1delta M82F mutant at 10 uM using alpha-casein as...	29630366
Molecular identity unknown	IC50	=	538.0	nM	6.27	Inhibition of beta-casein-dependent canonical Wnt3 pathway in human HEK293T cell...	22191557
Casein kinase I isoform delta	IC50	=	550.0	nM	6.26	Inhibition of rat recombinant CK1delta kinase domain using alpha-casein as subst...	29630366
Casein kinase I isoform delta	IC50	=	1890.0	nM	5.72	Inhibition of full-length rat GST-tagged CK1delta using alpha-casein as substrat...	29630366
HEK293	EC50	=	3500.0	nM	5.46	Antiproliferative activity against human HEK293 cells after 48 hrs by MTT assay	29630366
PANC-1	EC50	=	4870.0	nM	5.31	Antiproliferative activity against human PANC1 cells after 48 hrs by MTT assay	29630366
Unchecked	EC50	=	5070.0	nM	5.29	Antiproliferative activity against human Panc89 cells after 48 hrs by MTT assay	29630366
MIA PaCa-2	EC50	=	5340.0	nM	5.27	Antiproliferative activity against human MIAPaCa2 cells after 48 hrs by MTT assa...	29630366
SW-620	EC50	=	8620.0	nM	5.06	Antiproliferative activity against human SW620 cells after 48 hrs by MTT assay	29630366

PubMed	DOI	Target Context	# Activities
29630366	10.1021/acs.jmedchem.8b00095	Casein kinase I isoform delta	6
19125156	10.1038/nchembio.137	Molecular identity unknown	4
29630366	10.1021/acs.jmedchem.8b00095	Unchecked	4
29630366	10.1021/acs.jmedchem.8b00095	Casein kinase I isoform epsilon	2
29630366	10.1021/acs.jmedchem.8b00095	Casein kinase I isoform alpha	1
29630366	10.1021/acs.jmedchem.8b00095	CAPAN-1	1
29630366	10.1021/acs.jmedchem.8b00095	SW-620	1
29630366	10.1021/acs.jmedchem.8b00095	HEK293	1
29630366	10.1021/acs.jmedchem.8b00095	HT-29	1
29630366	10.1021/acs.jmedchem.8b00095	PANC-1	1
29630366	10.1021/acs.jmedchem.8b00095	MIA PaCa-2	1
29630366	10.1021/acs.jmedchem.8b00095	Casein kinase I isoform gamma-3	1
23477365	10.1021/jm400159c	Protein-serine O-palmitoleoyltransferase porcupine	1
22191557	10.1021/jm2010223	Unchecked	1
22191557	10.1021/jm2010223	HEK-293T	1
22191557	10.1021/jm2010223	Molecular identity unknown	1
19125156	10.1038/nchembio.137	Danio rerio	1
19125156	10.1038/nchembio.137	Protein-serine O-palmitoleoyltransferase porcupine	1

Data from ChEMBL 36 via Core Engine