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Compound Detail

CHEMBL5885588

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COC(=O)c1cnc2cc(Nc3cc(C)[nH]n3)nc(N[C@@H]3C[C@H]4CC[C@@H](C3)N4C(=O)CN(C)C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5885588
Phase Preclinical
Structure Type MOL
InChI Key GTATYHCUIOZIRJ-NNZMDNLPSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
2.69
ALogP
9
HBA
3
HBD
128.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N8O3
MW 492.58
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.11

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 JAK3
CHEMBL2148
 Ki 7.3 7.3 50.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 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 JAK1 Ki = 0.55 nM 9.26 Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... -
Tyrosine-protein kinase JAK2 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 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 JAK2 Ki = 50.0 nM 7.3 Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... -
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