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Compound Detail

CHEMBL1257090

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COc1ccccc1-n1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c(c1=O)SCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1257090
Phase Preclinical
Structure Type MOL
InChI Key RHUJMHOIQBDFQR-UHFFFAOYSA-N
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
4.54
ALogP
9
HBA
1
HBD
86.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N4O3S3
MW 496.64
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.54

Activity Summary

EC50 9 meas. best 7.6
IC50 4 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-serine O-palmitoleoyltransferase porcupine
CHEMBL1255164
 EC50 7.6 7.6 25.0 1
Casein kinase I isoform delta
CHEMBL4484
 IC50 6.85 6.27 140.0 3
SW-620
CHEMBL612262
 EC50 6.64 6.64 230.0 1
PANC-1
CHEMBL614139
 EC50 6.64 6.64 230.0 1
CAPAN-1
CHEMBL614536
 EC50 6.64 6.64 230.0 1
MIA PaCa-2
CHEMBL614725
 EC50 6.64 6.64 230.0 1
HEK293
CHEMBL614818
 EC50 6.55 6.55 280.0 1
HT-29
CHEMBL384
 EC50 6.47 6.47 340.0 1
Unchecked
CHEMBL612545
 EC50 6.24 6.135 580.0 2
Casein kinase I isoform epsilon
CHEMBL4937
 IC50 5.15 5.15 7070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-serine O-palmitoleoyltransferase porcupine EC50 = 25.0 nM 7.6 Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by... 23477365
Casein kinase I isoform delta IC50 = 140.0 nM 6.85 Inhibition of rat GST-tagged CK1delta M82F mutant at 10 uM using alpha-casein as... 29630366
MIA PaCa-2 EC50 = 230.0 nM 6.64 Antiproliferative activity against human MIAPaCa2 cells after 48 hrs by MTT assa... 29630366
PANC-1 EC50 = 230.0 nM 6.64 Antiproliferative activity against human PANC1 cells after 48 hrs by MTT assay 29630366
SW-620 EC50 = 230.0 nM 6.64 Antiproliferative activity against human SW620 cells after 48 hrs by MTT assay 29630366
CAPAN-1 EC50 = 230.0 nM 6.64 Antiproliferative activity against human Capan1 cells after 48 hrs by MTT assay 29630366
HEK293 EC50 = 280.0 nM 6.55 Antiproliferative activity against human HEK293 cells after 48 hrs by MTT assay 29630366
HT-29 EC50 = 340.0 nM 6.47 Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay 29630366
Unchecked EC50 = 580.0 nM 6.24 Antiproliferative activity against human Panc89 cells after 48 hrs by MTT assay 29630366
Unchecked EC50 = 930.0 nM 6.03 Antiproliferative activity against human A818-6 cells after 48 hrs by MTT assay 29630366
Casein kinase I isoform delta IC50 = 1020.0 nM 5.99 Inhibition of rat recombinant CK1delta kinase domain using alpha-casein as subst... 29630366
Casein kinase I isoform delta IC50 = 1060.0 nM 5.97 Inhibition of full-length rat GST-tagged CK1delta using alpha-casein as substrat... 29630366
Casein kinase I isoform epsilon IC50 = 7070.0 nM 5.15 Inhibition of human recombinant CK1epsilon using alpha-casein as substrate after... 29630366

Literature References

PubMed DOI Target Context # Activities
29630366 10.1021/acs.jmedchem.8b00095 Casein kinase I isoform delta 5
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
19125156 10.1038/nchembio.137 Protein-serine O-palmitoleoyltransferase porcupine 1
19125156 10.1038/nchembio.137 Danio rerio 1
23477365 10.1021/jm400159c Protein-serine O-palmitoleoyltransferase porcupine 1
29630366 10.1021/acs.jmedchem.8b00095 MIA PaCa-2 1
29630366 10.1021/acs.jmedchem.8b00095 PANC-1 1
29630366 10.1021/acs.jmedchem.8b00095 HT-29 1
29630366 10.1021/acs.jmedchem.8b00095 HEK293 1
29630366 10.1021/acs.jmedchem.8b00095 SW-620 1
29630366 10.1021/acs.jmedchem.8b00095 CAPAN-1 1

Data from ChEMBL 36 via Core Engine