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Compound Detail

CHEMBL5408994

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Cc1cnc(Nc2ccc(CNC(=O)C3CC3)cc2)nc1-c1cnn(C(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5408994
Phase Preclinical
Structure Type MOL
InChI Key BGXJJFPQOWNIAF-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
4.00
ALogP
6
HBA
2
HBD
84.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N6O
MW 390.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.84

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.4 7.545 4.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.21 7.21 62.0 1
Tyrosine-protein kinase JAK2
CHEMBL1649049
 IC50 7.14 7.14 72.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.06 7.06 87.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.81 6.81 156.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.51 6.2 311.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 4.0 nM 8.4 Inhibition of JAK2 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Non-receptor tyrosine-protein kinase TYK2 IC50 = 62.0 nM 7.21 Inhibition of TYK2 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Tyrosine-protein kinase JAK2 IC50 = 72.0 nM 7.14 Inhibition of JAK2 V617F mutant in mouse BaF3 cells 37583815
Tyrosine-protein kinase JAK1 IC50 = 87.0 nM 7.06 Inhibition of JAK1 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Tyrosine-protein kinase JAK3 IC50 = 156.0 nM 6.81 Inhibition of JAK3 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Tyrosine-protein kinase JAK2 IC50 = 205.2 nM 6.69 Inhibition of JAK2 V617F mutant in human SET2 cells 37583815
Receptor-type tyrosine-protein kinase FLT3 IC50 = 311.0 nM 6.51 Inhibition of FLT3 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]... 37583815
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1276.5 nM 5.89 Inhibition of FLT3 in human MOLM-13 cells 37583815

Literature References

PubMed DOI Target Context # Activities
37583815 10.1021/acsmedchemlett.3c00251 Tyrosine-protein kinase JAK2 4
37583815 10.1021/acsmedchemlett.3c00251 Unchecked 4
37583815 10.1021/acsmedchemlett.3c00251 Receptor-type tyrosine-protein kinase FLT3 2
37583815 10.1021/acsmedchemlett.3c00251 ADMET 1
37583815 10.1021/acsmedchemlett.3c00251 Tyrosine-protein kinase JAK1 1
37583815 10.1021/acsmedchemlett.3c00251 Tyrosine-protein kinase JAK3 1
37583815 10.1021/acsmedchemlett.3c00251 Non-receptor tyrosine-protein kinase TYK2 1

Data from ChEMBL 36 via Core Engine