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Compound Detail

CHEMBL5987516

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N#CC[C@H]1CC[C@H](n2c(CC(=O)NCC3(O)CC3)nc3cnc4[nH]ccc4c32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5987516
Phase Preclinical
Structure Type MOL
InChI Key PAZQNOKEWKWFNF-SHTZXODSSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
2.74
ALogP
6
HBA
3
HBD
119.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N6O2
MW 406.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.69

Activity Summary

IC50 16 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.4 9.1375 0.4 4
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.27 8.1125 5.4 4
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.21 8.075 6.2 4
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.17 7.0425 68.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 0.9 nM 9.05 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK1 IC50 = 0.9 nM 9.05 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK1 IC50 = 0.9 nM 9.05 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 5.4 nM 8.27 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 6.2 nM 8.21 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 8.7 nM 8.06 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 8.7 nM 8.06 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 8.7 nM 8.06 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 9.4 nM 8.03 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK2 IC50 = 9.4 nM 8.03 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 9.4 nM 8.03 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 68.2 nM 7.17 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 101.0 nM 7.0 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK3 IC50 = 101.0 nM 7.0 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 101.0 nM 7.0 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -

Data from ChEMBL 36 via Core Engine