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Compound Detail

CHEMBL4563534

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

Basic Information

ChEMBL ID CHEMBL4563534
Phase Preclinical
Structure Type MOL
InChI Key DZYJQAKCPQYEKD-SHTZXODSSA-N
7
Targets
23
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
3.13
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 C21H23N7O
MW 389.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.03

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 9.97 0.1 5
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.66 8.66 2.2 4
Unchecked
CHEMBL612545
 IC50 8.64 8.64 2.3 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.18 7.9917 6.6 6
JAK3/JAK1
CHEMBL3038491
 IC50 7.44 7.44 36.0 1
JAK1/TYK2
CHEMBL3301391
 IC50 7.19 7.19 65.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.02 7.02 96.0 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 = 0.1 nM 10.0 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
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 = 0.1 nM 10.0 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK1 IC50 = 0.14 nM 9.85 Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-in... 32134643
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2.2 nM 8.66 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2.2 nM 8.66 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2.2 nM 8.66 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2.2 nM 8.66 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Unchecked IC50 = 2.3 nM 8.64 Inhibition of Tyk2 -JH1/JH2 domain (532 to 1132 residues) 8H_tev_580-1182-C936A-... 32134643
Tyrosine-protein kinase JAK2 IC50 = 6.6 nM 8.18 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK2 IC50 = 6.6 nM 8.18 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 6.6 nM 8.18 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 6.6 nM 8.18 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 6.6 nM 8.18 Inhibition of JAK2-JH1/JH2 domain (532 to 1132 residues) (unknown origin) pre-in... 32134643
JAK3/JAK1 IC50 = 36.0 nM 7.44 Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced STAT5... 32134643
JAK1/TYK2 IC50 = 65.0 nM 7.19 Inhibition of JAK1/Tyk2 in human PBMC assessed as reduction in IFNalpha-induced ... 32134643
Tyrosine-protein kinase JAK2 IC50 = 90.0 nM 7.05 Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced ST... 32134643
Tyrosine-protein kinase JAK3 IC50 = 96.0 nM 7.02 Inhibition of JAK3-JH1/JH2 domain (512 to 1124 residues) (unknown origin) pre-in... 32134643
Tyrosine-protein kinase JAK3 IC50 = 96.2 nM 7.02 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -

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