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Compound Detail

CHEMBL5431273

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CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5431273
Phase Preclinical
Structure Type MOL
InChI Key PENDNONREBJGCA-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

346.8
MW (Da)
1.16
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19ClN2O4S
MW 346.84
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.94

Activity Summary

IC50 4 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
YAP1-TEAD4
CHEMBL5465250
 IC50 4.96 4.64 11100.0 3
TEAD2-YAP1
CHEMBL5465558
 IC50 4.33 4.33 46500.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
YAP1-TEAD4 IC50 = 11100.0 nM 4.96 Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed ... 37731696
YAP1-TEAD4 IC50 = 19400.0 nM 4.71 Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed ... 37731696
TEAD2-YAP1 IC50 = 46500.0 nM 4.33 Inhibition of TEAD2 (217 to 447 residues) (unknown origin) expressed in Escheric... 37731696
YAP1-TEAD4 IC50 = 56300.0 nM 4.25 Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed ... 37731696

Literature References

PubMed DOI Target Context # Activities
37731696 10.1039/d3md00264k YAP1-TEAD4 12
37731696 10.1039/d3md00264k Unchecked 2
37731696 10.1039/d3md00264k TEAD2-YAP1 2
37731696 10.1039/d3md00264k TEAD3-YAP1 1
37731696 10.1039/d3md00264k Transcriptional coactivator YAP1/Transcriptional enhancer factor TEF-1 1

Data from ChEMBL 36 via Core Engine