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Compound Detail

CHEMBL5998284

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CCc1cc(C(=O)N[C@H]2CCN(S(=O)(=O)N3CCC(N)CC3)[C@@H](C)C2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5998284
Phase Preclinical
Structure Type MOL
InChI Key UECZMRVXURPBDS-JSGCOSHPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
0.49
ALogP
6
HBA
2
HBD
121.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H29N5O4S
MW 399.52
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.58

Activity Summary

IC50 1 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase SMYD3
CHEMBL2321643
 IC50 8.73 8.73 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase SMYD3 IC50 = 1.85 nM 8.73 SMYD3 Biochemical Assay: The assays were all performed in a buffer consisting of... -

Data from ChEMBL 36 via Core Engine