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Compound Detail

CHEMBL2325894

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C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2325894
Phase Preclinical
Structure Type MOL
InChI Key XUHZZDAPCLYTNF-SECBINFHSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
0.94
ALogP
5
HBA
2
HBD
114.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N6O2
MW 338.37
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.17

Activity Summary

IC50 10 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.09 8.09 8.2 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.43 6.6367 36.8 3
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.33 7.33 47.0 2
JAK3/JAK1
CHEMBL3038491
 IC50 6.48 6.285 328.0 2
JAK2/JAK1
CHEMBL3038492
 IC50 5.59 5.59 2540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 8.2 nM 8.09 Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... 23214979
Tyrosine-protein kinase JAK3 IC50 = 8.2 nM 8.09 Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVK... 23540648
Tyrosine-protein kinase JAK2 IC50 = 36.8 nM 7.43 Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... 23214979
Tyrosine-protein kinase JAK2 IC50 = 37.0 nM 7.43 Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVK... 23540648
Tyrosine-protein kinase JAK1 IC50 = 47.0 nM 7.33 Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... 23214979
Tyrosine-protein kinase JAK1 IC50 = 47.0 nM 7.33 Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVK... 23540648
JAK3/JAK1 IC50 = 328.0 nM 6.48 Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of I... 23214979
JAK3/JAK1 IC50 = 805.0 nM 6.09 Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibit... 23214979
JAK2/JAK1 IC50 = 2540.0 nM 5.59 Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of ... 23214979
Tyrosine-protein kinase JAK2 IC50 = 8900.0 nM 5.05 Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CS... 23214979

Literature References

PubMed DOI Target Context # Activities
23214979 10.1021/jm301646k Unchecked 8
23214979 10.1021/jm301646k Serine/threonine-protein kinase D2 2
23214979 10.1021/jm301646k Serine/threonine-protein kinase MARK1 2
23214979 10.1021/jm301646k Hepatocyte growth factor receptor 2
23214979 10.1021/jm301646k Ribosomal protein S6 kinase alpha-5 2
23214979 10.1021/jm301646k Serine/threonine-protein kinase 3 2
23214979 10.1021/jm301646k Mitogen-activated protein kinase 14 2
23214979 10.1021/jm301646k Ribosomal protein S6 kinase beta-1 2
23214979 10.1021/jm301646k Serine/threonine-protein kinase PAK 2 2
23214979 10.1021/jm301646k Serine/threonine-protein kinase pim-2 2
23214979 10.1021/jm301646k Protein kinase C beta type 2
23214979 10.1021/jm301646k Protein kinase C zeta type 2
23214979 10.1021/jm301646k JAK3/JAK1 2
23214979 10.1021/jm301646k MAP kinase-activated protein kinase 5 2
23214979 10.1021/jm301646k Rho-associated protein kinase 2 2
23214979 10.1021/jm301646k Ribosomal protein S6 kinase alpha-1 2
23214979 10.1021/jm301646k Serine/threonine-protein kinase Sgk1 2
23214979 10.1021/jm301646k Proto-oncogene tyrosine-protein kinase Src 2
23214979 10.1021/jm301646k Tyrosine-protein kinase SYK 2
23214979 10.1021/jm301646k Tyrosine-protein kinase JAK2 2

Data from ChEMBL 36 via Core Engine