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Compound Detail

CHEMBL4514898

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CC(C)CN1CCC(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4514898
Phase Preclinical
Structure Type MOL
InChI Key SFRSQEVTJXTTHI-XUTJKUGGSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
4.34
ALogP
6
HBA
2
HBD
102.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N7O
MW 475.64
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.20

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 9.52 0.3 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.68 8.0633 2.1 3
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.59 8.59 2.6 1
Unchecked
CHEMBL612545
 IC50 8.59 8.59 2.6 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.51 7.51 30.6 2
JAK3/JAK1
CHEMBL3038491
 IC50 7.27 7.27 54.0 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 Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-in... 32134643
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 JAK2 IC50 = 2.1 nM 8.68 Inhibition of JAK2-JH1/JH2 domain (532 to 1132 residues) (unknown origin) pre-in... 32134643
Tyrosine-protein kinase JAK2 IC50 = 2.1 nM 8.68 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Unchecked IC50 = 2.6 nM 8.59 Inhibition of Tyk2 -JH1/JH2 domain (532 to 1132 residues) 8H_tev_580-1182-C936A-... 32134643
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2.6 nM 8.59 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 31.0 nM 7.51 Inhibition of JAK3-JH1/JH2 domain (512 to 1124 residues) (unknown origin) pre-in... 32134643
Tyrosine-protein kinase JAK3 IC50 = 30.6 nM 7.51 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
JAK3/JAK1 IC50 = 54.0 nM 7.27 Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced STAT5... 32134643
Tyrosine-protein kinase JAK2 IC50 = 148.0 nM 6.83 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