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Compound Detail

CHEMBL3673592

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CC(C)n1ncc2cc(NC(=O)c3ccc4cc5n(c4n3)C(C)CCNC5=O)cnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3673592
Phase Preclinical
Structure Type MOL
InChI Key YBDVSJKTAWTRHQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.31
ALogP
7
HBA
2
HBD
106.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N7O2
MW 417.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 IC50 8.68 8.68 2.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-3 IC50 = 2.1 nM 8.68 Kinase Glo Assay: Human RSK2 protein, purchased from Invitrogen, is used to meas... -

Data from ChEMBL 36 via Core Engine