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

CHEMBL5769139

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
Cn1cc(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5769139
Phase Preclinical
Structure Type MOL
InChI Key ABFZHUCLMXPRPZ-KOMQPUFPSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
3.47
ALogP
7
HBA
2
HBD
117.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N8O
MW 416.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.61

Activity Summary

IC50 16 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.7 9.7 0.2 4
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.33 8.33 4.7 4
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.18 8.18 6.6 4
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.1 7.1 79.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.2 nM 9.7 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK1 IC50 = 0.2 nM 9.7 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK1 IC50 = 0.2 nM 9.7 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK1 IC50 = 0.2 nM 9.7 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.7 nM 8.33 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.7 nM 8.33 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.7 nM 8.33 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.7 nM 8.33 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 6.6 nM 8.18 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK2 IC50 = 6.6 nM 8.18 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 6.6 nM 8.18 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 6.6 nM 8.18 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 79.9 nM 7.1 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK3 IC50 = 79.9 nM 7.1 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 79.9 nM 7.1 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 79.9 nM 7.1 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -

Data from ChEMBL 36 via Core Engine