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Compound Detail

CHEMBL4588492

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CC(=O)Nc1cccc(-n2nnc(SCC(=O)c3cc(-c4ccccc4)no3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4588492
Phase Preclinical
Structure Type MOL
InChI Key ZSSIYCOJZBCFEO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
3.25
ALogP
9
HBA
1
HBD
115.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N6O3S
MW 420.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.11

Activity Summary

Kd 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Connector enhancer of kinase suppressor of ras 1
CHEMBL4296242
 Kd 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Connector enhancer of kinase suppressor of ras 1 Kd = 3300.0 nM 5.48 Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy -

Data from ChEMBL 36 via Core Engine