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Compound Detail

CHEMBL1257064

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Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3)SCC4)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1257064
Phase Preclinical
Structure Type MOL
InChI Key WRKPZSMRWPJJDH-UHFFFAOYSA-N
11
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
4.53
ALogP
8
HBA
1
HBD
76.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N4O2S3
MW 466.61
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.73

Activity Summary

EC50 9 meas. best 7.52
IC50 7 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.57 7.56 27.0 2
Protein-serine O-palmitoleoyltransferase porcupine
CHEMBL1255164
 EC50 7.52 7.52 30.0 1
Casein kinase I isoform delta
CHEMBL4484
 IC50 7.4 6.6433 40.0 3
Protein-serine O-palmitoleoyltransferase porcupine
CHEMBL1255163
 IC50 6.8 6.8 157.0 1
SW-620
CHEMBL612262
 EC50 5.72 5.72 1900.0 1
MIA PaCa-2
CHEMBL614725
 EC50 5.72 5.72 1900.0 1
CAPAN-1
CHEMBL614536
 EC50 5.69 5.69 2050.0 1
PANC-1
CHEMBL614139
 EC50 5.63 5.63 2330.0 1
HEK293
CHEMBL614818
 EC50 5.56 5.56 2760.0 1
Unchecked
CHEMBL612545
 EC50 5.41 5.23 3860.0 2
Casein kinase I isoform epsilon
CHEMBL4937
 IC50 5.39 5.39 4030.0 1
HT-29
CHEMBL384
 EC50 5.33 5.33 4670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 27.0 nM 7.57 Inhibition of Wnt pathway (unknown origin) 33822624
Unchecked IC50 = 28.0 nM 7.55 Inhibition of Wnt/beta-catenin signalling in HEK293 cells assessed as reduction ... 38621327
Protein-serine O-palmitoleoyltransferase porcupine EC50 = 30.0 nM 7.52 Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by... 23477365
Casein kinase I isoform delta IC50 = 40.0 nM 7.4 Inhibition of rat GST-tagged CK1delta M82F mutant at 10 uM using alpha-casein as... 29630366
Protein-serine O-palmitoleoyltransferase porcupine IC50 = 157.0 nM 6.8 Inhibition of porcupine in HEK293T cells transfected with Wnt3A-expressing vecto... 29630366
Casein kinase I isoform delta IC50 = 320.0 nM 6.5 Inhibition of rat recombinant CK1delta kinase domain using alpha-casein as subst... 29630366
Casein kinase I isoform delta IC50 = 930.0 nM 6.03 Inhibition of full-length rat GST-tagged CK1delta using alpha-casein as substrat... 29630366
MIA PaCa-2 EC50 = 1900.0 nM 5.72 Antiproliferative activity against human MIAPaCa2 cells after 48 hrs by MTT assa... 29630366
SW-620 EC50 = 1900.0 nM 5.72 Antiproliferative activity against human SW620 cells after 48 hrs by MTT assay 29630366
CAPAN-1 EC50 = 2050.0 nM 5.69 Antiproliferative activity against human Capan1 cells after 48 hrs by MTT assay 29630366
PANC-1 EC50 = 2330.0 nM 5.63 Antiproliferative activity against human PANC1 cells after 48 hrs by MTT assay 29630366
HEK293 EC50 = 2760.0 nM 5.56 Antiproliferative activity against human HEK293 cells after 48 hrs by MTT assay 29630366
Unchecked EC50 = 3860.0 nM 5.41 Antiproliferative activity against human Panc89 cells after 48 hrs by MTT assay 29630366
Casein kinase I isoform epsilon IC50 = 4030.0 nM 5.39 Inhibition of human recombinant CK1epsilon using alpha-casein as substrate after... 29630366
HT-29 EC50 = 4670.0 nM 5.33 Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay 29630366
Unchecked EC50 = 8960.0 nM 5.05 Antiproliferative activity against human A818-6 cells after 48 hrs by MTT assay 29630366

Literature References

PubMed DOI Target Context # Activities
29630366 10.1021/acs.jmedchem.8b00095 Casein kinase I isoform delta 9
19125156 10.1038/nchembio.137 Protein Wnt-3a 8
29630366 10.1021/acs.jmedchem.8b00095 Unchecked 5
19125156 10.1038/nchembio.137 Protein-serine O-palmitoleoyltransferase porcupine 5
19125156 10.1038/nchembio.137 Molecular identity unknown 4
29630366 10.1021/acs.jmedchem.8b00095 HEK-293T 2
29630366 10.1021/acs.jmedchem.8b00095 Protein-serine O-palmitoleoyltransferase porcupine 2
29630366 10.1021/acs.jmedchem.8b00095 Tyrosine-protein kinase ZAP-70 2
29630366 10.1021/acs.jmedchem.8b00095 Serine/threonine-protein kinase tousled-like 2 2
29630366 10.1021/acs.jmedchem.8b00095 Casein kinase I isoform epsilon 2
38621327 10.1016/j.ejmech.2024.116408 Unchecked 1
29630366 10.1021/acs.jmedchem.8b00095 MIA PaCa-2 1
23477365 10.1021/jm400159c Protein-serine O-palmitoleoyltransferase porcupine 1
19125156 10.1038/nchembio.137 Danio rerio 1
19125156 10.1038/nchembio.137 Lysophospholipid acyltransferase 5 1
19125156 10.1038/nchembio.137 Lysophospholipid acyltransferase 2 1
19125156 10.1038/nchembio.137 Lysophospholipid acyltransferase 1 1
19125156 10.1038/nchembio.137 Ghrelin O-acyltransferase 1
19125156 10.1038/nchembio.137 Protein-cysteine N-palmitoyltransferase HHAT 1
19125156 10.1038/nchembio.137 Sterol O-acyltransferase 1 1

Data from ChEMBL 36 via Core Engine