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Compound Detail

CHEMBL4439418

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

Basic Information

ChEMBL ID CHEMBL4439418
Phase Preclinical
Structure Type MOL
InChI Key JNUDIJJVTYHAPN-JOCQHMNTSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
3.78
ALogP
5
HBA
2
HBD
99.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21F3N6O
MW 418.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.25

Activity Summary

IC50 10 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.7 9.65 0.2 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.47 8.47 3.4 1
Unchecked
CHEMBL612545
 IC50 8.47 8.47 3.4 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.25 7.97 5.6 3
JAK3/JAK1
CHEMBL3038491
 IC50 8.15 8.15 7.1 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.16 7.16 69.0 2

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: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK1 IC50 = 0.25 nM 9.6 Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-in... 32134643
Unchecked IC50 = 3.4 nM 8.47 Inhibition of Tyk2 -JH1/JH2 domain (532 to 1132 residues) 8H_tev_580-1182-C936A-... 32134643
Non-receptor tyrosine-protein kinase TYK2 IC50 = 3.4 nM 8.47 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 5.6 nM 8.25 Inhibition of JAK2-JH1/JH2 domain (532 to 1132 residues) (unknown origin) pre-in... 32134643
Tyrosine-protein kinase JAK2 IC50 = 5.6 nM 8.25 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
JAK3/JAK1 IC50 = 7.1 nM 8.15 Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced STAT5... 32134643
Tyrosine-protein kinase JAK2 IC50 = 39.0 nM 7.41 Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced ST... 32134643
Tyrosine-protein kinase JAK3 IC50 = 69.0 nM 7.16 Inhibition of JAK3-JH1/JH2 domain (512 to 1124 residues) (unknown origin) pre-in... 32134643
Tyrosine-protein kinase JAK3 IC50 = 69.5 nM 7.16 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -

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