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Compound Detail

CHEMBL5425400

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CNc1cc(Nc2cccn([C@H]3C[C@@H](OC)C3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425400
Phase Preclinical
Structure Type MOL
InChI Key JKRUNZGYOLBZSN-KPEUIFRASA-N
0
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
1.93
ALogP
10
HBA
3
HBD
123.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N7O4
MW 467.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.59

Activity Summary

Kd 1 meas.

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.21 - Homo sapiens

Literature References

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

Data from ChEMBL 36 via Core Engine