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Compound Detail

CHEMBL5398548

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CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3C[C@@H]3OC)cnn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398548
Phase Preclinical
Structure Type MOL
InChI Key UACFRVQSXPAUJZ-HOTGVXAUSA-N
1
Targets
5
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
1.72
ALogP
10
HBA
3
HBD
127.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21FN8O3
MW 464.46
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.40

Activity Summary

Kd 4 meas. best 10.64
IC50 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Kd 10.64 8.855 0.0 4
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.24 7.24 58.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.12 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 Kd = 0.023 nM 10.64 Binding affinity to human wild type TYK2 JH2 domain (G556/D888) expressed in mam... 37427891
Non-receptor tyrosine-protein kinase TYK2 Kd = 5.5 nM 8.26 TYK2 JH2 Domain Binding Assay: Binding constants for compounds of the present in... -
Non-receptor tyrosine-protein kinase TYK2 Kd = 5.5 nM 8.26 TYK2 JH2 Domain Binding Assay: Binding constants for compounds against the JH2 d... -
Non-receptor tyrosine-protein kinase TYK2 Kd = 5.5 nM 8.26 TYK2 JH2 Domain Binding Assay: Binding constants for compounds of the present in... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 58.0 nM 7.24 Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation... 37427891

Literature References

PubMed DOI Target Context # Activities
37427891 10.1021/acs.jmedchem.3c00600 Non-receptor tyrosine-protein kinase TYK2 3
37427891 10.1021/acs.jmedchem.3c00600 ADMET 2
37427891 10.1021/acs.jmedchem.3c00600 Tyrosine-protein kinase JAK1 1
37427891 10.1021/acs.jmedchem.3c00600 Tyrosine-protein kinase JAK2 1
37427891 10.1021/acs.jmedchem.3c00600 Tyrosine-protein kinase JAK3 1
37427891 10.1021/acs.jmedchem.3c00600 No relevant target 1

Data from ChEMBL 36 via Core Engine