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Compound Detail

CHEMBL5926299

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CNC(=O)CN1[C@@H]2CC[C@H]1C[C@H](Nc1nc(Nc3cc(C)[nH]n3)cc3ncccc13)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5926299
Phase Preclinical
Structure Type MOL
InChI Key MCXFBAOXHYBNGP-PHZGNYQRSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
2.56
ALogP
7
HBA
4
HBD
110.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N8O
MW 420.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.26

Activity Summary

Ki 8 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 9.26 9.26 0.6 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 9.26 9.26 0.6 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 Ki 7.3 7.3 50.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 7.3 7.3 50.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 Ki = 0.55 nM 9.26 Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1... -
Tyrosine-protein kinase JAK2 Ki = 0.55 nM 9.26 Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1... -
Tyrosine-protein kinase JAK1 Ki = 0.55 nM 9.26 Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... -
Tyrosine-protein kinase JAK2 Ki = 0.55 nM 9.26 Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... -
Tyrosine-protein kinase JAK3 Ki = 50.0 nM 7.3 Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 50.0 nM 7.3 Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1... -
Tyrosine-protein kinase JAK3 Ki = 50.0 nM 7.3 Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 50.0 nM 7.3 Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... -

Data from ChEMBL 36 via Core Engine