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Compound Detail

CHEMBL5862043

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Nc1nc(N2CCC3(CC2)COC[C@H]3N)cnc1Sc1cccc2[nH]cc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5862043
Phase Preclinical
Structure Type MOL
InChI Key ARNQLTMQEHGOFF-OAHLLOKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
2.77
ALogP
7
HBA
3
HBD
106.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23FN6OS
MW 414.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 7.39 7.39 40.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 40.6 nM 7.39 Phosphatase Assays: IC50 values were estimated using 6,8-difluoro-4-methylumbell... -

Data from ChEMBL 36 via Core Engine