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Compound Detail

CHEMBL4537718

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CC(C)(C#N)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4537718
Phase Preclinical
Structure Type MOL
InChI Key CRBPNYKHFXDNRW-WKILWMFISA-N
7
Targets
23
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.77
ALogP
6
HBA
2
HBD
123.2
PSA (Ų)
0.63
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 C23H27N7O
MW 417.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.85

Activity Summary

IC50 23 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 10.0 9.752 0.1 5
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.39 8.3375 4.1 4
Unchecked
CHEMBL612545
 IC50 8.32 8.32 4.8 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.27 8.0717 5.4 6
JAK3/JAK1
CHEMBL3038491
 IC50 8.01 8.01 9.7 1
JAK1/TYK2
CHEMBL3301391
 IC50 7.41 7.41 39.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.03 7.014 93.6 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.1 nM 10.0 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: 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 = 0.22 nM 9.66 Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-in... 32134643
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.1 nM 8.39 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Unchecked IC50 = 4.8 nM 8.32 Inhibition of Tyk2 -JH1/JH2 domain (532 to 1132 residues) 8H_tev_580-1182-C936A-... 32134643
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.8 nM 8.32 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.8 nM 8.32 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.8 nM 8.32 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 5.4 nM 8.27 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... -
Tyrosine-protein kinase JAK2 IC50 = 5.6 nM 8.25 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 5.6 nM 8.25 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
JAK3/JAK1 IC50 = 9.7 nM 8.01 Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced STAT5... 32134643
JAK1/TYK2 IC50 = 39.0 nM 7.41 Inhibition of JAK1/Tyk2 in human PBMC assessed as reduction in IFNalpha-induced ... 32134643
Tyrosine-protein kinase JAK2 IC50 = 69.0 nM 7.16 Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced ST... 32134643
Tyrosine-protein kinase JAK3 IC50 = 93.6 nM 7.03 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 98.0 nM 7.01 Inhibition of JAK3-JH1/JH2 domain (512 to 1124 residues) (unknown origin) pre-in... 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