Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4242999

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Br.NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4242999
Phase Preclinical
Structure Type MOL
InChI Key ZUVPMAPXNYGJQC-UHFFFAOYSA-N
Parent Compound CHEMBL4238926
Active Moiety CHEMBL4238926
6
Targets
7
Activities
1
Assay Types
9
PK Parameters
8
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
2.01
ALogP
4
HBA
4
HBD
104.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23BrN4O2
MW 407.31
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.26

Activity Summary

IC50 7 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 9.15 9.15 0.7 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.41 8.41 3.9 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.32 8.32 4.8 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.3 7.455 5.0 2
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1
JAK3/JAK1
CHEMBL3038491
 IC50 7.75 7.75 18.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 574.52 ng.hr.mL-1 Rattus norvegicus
AUC 263.67 ng.hr.mL-1 Rattus norvegicus
CL 29.0 mL.min-1.kg-1 Rattus norvegicus
CL 124.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 385.11 nM Rattus norvegicus
F 45.9 % Rattus norvegicus
T1/2 4.72 hr Rattus norvegicus
T1/2 2.12 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 0.71 nM 9.15 Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795... 30145050
Tyrosine-protein kinase JAK1 IC50 = 3.9 nM 8.41 Inhibition of recombinant human N-terminal GST-tagged JAK1 catalytic domain (850... 30145050
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.8 nM 8.32 Inhibition of recombinant human N-terminal GST-tagged TYK2 catalytic domain (871... 30145050
Tyrosine-protein kinase JAK2 IC50 = 5.0 nM 8.3 Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826... 30145050
Unchecked IC50 = 10.0 nM 8.0 Inhibition of JAK1/JAK3 in Lewis rat splenocytes assessed as reduction in IL-2-i... 30145050
JAK3/JAK1 IC50 = 18.0 nM 7.75 Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL-2-induced T ce... 30145050
Tyrosine-protein kinase JAK2 IC50 = 248.0 nM 6.61 Inhibition of JAK2 in human TF1 cells assessed as reduction in EPO-induced cell ... 30145050

Literature References

PubMed DOI Target Context # Activities
30145050 10.1016/j.bmc.2018.08.005 Rattus norvegicus 9
30145050 10.1016/j.bmc.2018.08.005 Unchecked 2
30145050 10.1016/j.bmc.2018.08.005 Tyrosine-protein kinase JAK2 2
30145050 10.1016/j.bmc.2018.08.005 JAK3/JAK1 1
30145050 10.1016/j.bmc.2018.08.005 ADMET 1
30145050 10.1016/j.bmc.2018.08.005 Non-receptor tyrosine-protein kinase TYK2 1
30145050 10.1016/j.bmc.2018.08.005 Tyrosine-protein kinase JAK1 1
30145050 10.1016/j.bmc.2018.08.005 Tyrosine-protein kinase JAK3 1

Data from ChEMBL 36 via Core Engine