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Compound Detail

CHEMBL5845495

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C[C@H]1C[C@@H](NC(=O)c2cc(C3CC3)on2)CCN1S(=O)(=O)C1CCC(CN)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5845495
Phase Preclinical
Structure Type MOL
InChI Key DLBGUOAVEJRJCJ-JMVNKWJPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
1.59
ALogP
6
HBA
2
HBD
118.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H30N4O4S
MW 410.54
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 8.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase SMYD3
CHEMBL2321643
 IC50 8.91 8.91 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase SMYD3 IC50 = 1.24 nM 8.91 SMYD3 Biochemical Assay: The assays were all performed in a buffer consisting of... -

Data from ChEMBL 36 via Core Engine