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Compound Detail

CHEMBL5437226

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CCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)CCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5437226
Phase Preclinical
Structure Type MOL
InChI Key KBRXYMSMHKLIGI-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

399.9
MW (Da)
3.32
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19ClFNO4S
MW 399.87
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.26

Activity Summary

IC50 4 meas. best 5.38
Ki 1 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
YAP1-TEAD4
CHEMBL5465250
 IC50 5.38 4.9733 4200.0 3
TEAD2-YAP1
CHEMBL5465558
 IC50 4.66 4.66 22000.0 1
YAP1-TEAD4
CHEMBL5465250
 Ki 4.34 4.34 45800.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.3 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
YAP1-TEAD4 IC50 = 4200.0 nM 5.38 Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed ... 37731696
YAP1-TEAD4 IC50 = 5300.0 nM 5.28 Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed ... 37731696
TEAD2-YAP1 IC50 = 22000.0 nM 4.66 Inhibition of TEAD2 (217 to 447 residues) (unknown origin) expressed in Escheric... 37731696
YAP1-TEAD4 Ki = 45800.0 nM 4.34 Covalent inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) e... 37731696
YAP1-TEAD4 IC50 = 54500.0 nM 4.26 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 14
37731696 10.1039/d3md00264k Unchecked 3
37731696 10.1039/d3md00264k Transcriptional coactivator YAP1/Transcriptional enhancer factor TEF-1 2
37731696 10.1039/d3md00264k TEAD2-YAP1 2
37731696 10.1039/d3md00264k TEAD3-YAP1 1

Data from ChEMBL 36 via Core Engine