Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4473572

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473572
Phase Preclinical
Structure Type MOL
InChI Key NJKMSBSVJSQUBU-SHTZXODSSA-N
8
Targets
25
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
2.99
ALogP
6
HBA
3
HBD
119.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N6O2
MW 408.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.71

Activity Summary

IC50 25 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.52 9.43 0.3 5
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.16 8.1375 6.9 4
Unchecked
CHEMBL612545
 IC50 8.13 8.13 7.4 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.09 7.9083 8.2 6
JAK3/JAK1
CHEMBL3038491
 IC50 7.66 7.66 22.0 1
JAK1/TYK2
CHEMBL3301391
 IC50 7.27 6.93 54.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.06 7.044 87.8 5
JAK1/TYK2
CHEMBL4523618
 IC50 6.52 6.52 299.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.3 nM 9.52 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK1 IC50 = 0.37 nM 9.43 Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-in... 32134643
Tyrosine-protein kinase JAK1 IC50 = 0.4 nM 9.4 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK1 IC50 = 0.4 nM 9.4 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK1 IC50 = 0.4 nM 9.4 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 6.9 nM 8.16 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Unchecked IC50 = 7.4 nM 8.13 Inhibition of Tyk2 -JH1/JH2 domain (532 to 1132 residues) 8H_tev_580-1182-C936A-... 32134643
Non-receptor tyrosine-protein kinase TYK2 IC50 = 7.4 nM 8.13 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 7.4 nM 8.13 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 7.4 nM 8.13 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 8.2 nM 8.09 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 8.6 nM 8.07 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK2 IC50 = 8.6 nM 8.07 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 8.6 nM 8.07 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 8.6 nM 8.07 Inhibition of JAK2-JH1/JH2 domain (532 to 1132 residues) (unknown origin) pre-in... 32134643
JAK3/JAK1 IC50 = 22.0 nM 7.66 Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced STAT5... 32134643
JAK1/TYK2 IC50 = 54.0 nM 7.27 Inhibition of JAK1/Tyk2 in human PBMC assessed as reduction in IFNalpha-induced ... 32134643
Tyrosine-protein kinase JAK2 IC50 = 83.0 nM 7.08 Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced ST... 32134643
Tyrosine-protein kinase JAK3 IC50 = 87.8 nM 7.06 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 92.0 nM 7.04 Inhibition of JAK3-JH1/JH2 domain (512 to 1124 residues) (unknown origin) pre-in... 32134643

Literature References

PubMed DOI Target Context # Activities
32134643 10.1021/acs.jmedchem.9b01439 Mus musculus 12
32134643 10.1021/acs.jmedchem.9b01439 ADMET 7
32134643 10.1021/acs.jmedchem.9b01439 JAK1/TYK2 3
32134643 10.1021/acs.jmedchem.9b01439 Tyrosine-protein kinase JAK2 2
32134643 10.1021/acs.jmedchem.9b01439 Tyrosine-protein kinase JAK1 1
32134643 10.1021/acs.jmedchem.9b01439 JAK3/JAK1 1
32134643 10.1021/acs.jmedchem.9b01439 Unchecked 1
32134643 10.1021/acs.jmedchem.9b01439 Tyrosine-protein kinase JAK3 1

Data from ChEMBL 36 via Core Engine