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Compound Detail

CHEMBL4447497

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N#CC[C@H]1CC[C@H](n2c(CC(=O)NC34CCC(C(N)=O)(CC3)CC4)nc3cnc4[nH]ccc4c32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447497
Phase Preclinical
Structure Type MOL
InChI Key VGQGFYCOZCNACG-RWSJPRBTSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
3.79
ALogP
6
HBA
3
HBD
142.5
PSA (Ų)
0.48
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 C27H33N7O2
MW 487.61
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.70

Activity Summary

IC50 10 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.52 9.395 0.3 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.85 7.7033 1.4 3
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.48 8.48 3.3 1
Unchecked
CHEMBL612545
 IC50 8.31 8.31 4.9 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.5 7.375 31.4 2
JAK3/JAK1
CHEMBL3038491
 IC50 6.39 6.39 409.0 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 = 0.54 nM 9.27 Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-in... 32134643
Tyrosine-protein kinase JAK2 IC50 = 1.4 nM 8.85 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 2.8 nM 8.55 Inhibition of JAK2-JH1/JH2 domain (532 to 1132 residues) (unknown origin) pre-in... 32134643
Non-receptor tyrosine-protein kinase TYK2 IC50 = 3.3 nM 8.48 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Unchecked IC50 = 4.9 nM 8.31 Inhibition of Tyk2 -JH1/JH2 domain (532 to 1132 residues) 8H_tev_580-1182-C936A-... 32134643
Tyrosine-protein kinase JAK3 IC50 = 31.4 nM 7.5 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 56.0 nM 7.25 Inhibition of JAK3-JH1/JH2 domain (512 to 1124 residues) (unknown origin) pre-in... 32134643
JAK3/JAK1 IC50 = 409.0 nM 6.39 Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced STAT5... 32134643
Tyrosine-protein kinase JAK2 IC50 = 1962.0 nM 5.71 Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced ST... 32134643

Literature References

PubMed DOI Target Context # Activities
32134643 10.1021/acs.jmedchem.9b01439 ADMET 5
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 JAK1/TYK2 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