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Compound Detail

CHEMBL3589010

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Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3589010
Phase Preclinical
Structure Type MOL
InChI Key NCSHZXNGQYSKLR-UNOMPAQXSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
4.73
ALogP
5
HBA
0
HBD
55.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3O2S
MW 375.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.05

Activity Summary

Ki 8 meas. best 4.39
IC50 2 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.39 7.39 40.3 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.29 6.29 517.9 1
Catenin beta-1
CHEMBL5866
 Ki 4.39 4.3214 40670.0 7
TCF4-CTNNB1 complex
CHEMBL3885541
 Ki 4.27 4.27 53510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 40.3 nM 7.39 Inhibition of Wnt/beta-catenin (unknown origin) 26182238
Histone deacetylase 6 IC50 = 517.9 nM 6.29 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
Catenin beta-1 Ki = 40670.0 nM 4.39 AlphaScreen Assay: Experiments were performed in white opaque 384-well plates fr... -
Catenin beta-1 Ki = 40670.0 nM 4.39 AlphaScreen Assay: Experiments were performed in white opaque 384-well plates fr... -
Catenin beta-1 Ki = 40670.0 nM 4.39 Fluorescence Polarization (FP) Assay: Experiments were performed in 96-well Micr... -
Catenin beta-1 Ki = 54000.0 nM 4.27 Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluor... 25985283
Catenin beta-1 Ki = 53510.0 nM 4.27 Fluorescence Polarization (FP) Assay: Experiments were performed in 96-well Micr... -
TCF4-CTNNB1 complex Ki = 53510.0 nM 4.27 Inhibition of beta-Catenin/TCF4 (unknown origin) protein-protein interaction ass... 36183504
Catenin beta-1 Ki = 53510.0 nM 4.27 Fluorescence Polarization (FP) Assay: Experiments were performed in 96-well Micr... -
Catenin beta-1 Ki = 53510.0 nM 4.27 AlphaScreen Assay: Experiments were performed in white opaque 384-well plates fr... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
25985283 10.1021/acs.jmedchem.5b00223 Catenin beta-1 1
26182238 10.1021/acs.jmedchem.5b00460 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
36183504 10.1016/j.ejmech.2022.114789 TCF4-CTNNB1 complex 1

Data from ChEMBL 36 via Core Engine