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Compound Detail

CHEMBL3360356

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O=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)CC4)cc3)n2n1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360356
Phase Preclinical
Structure Type MOL
InChI Key PFKFICBDHPHHLW-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.98
ALogP
5
HBA
1
HBD
62.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F2N5O
MW 411.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.67

Activity Summary

IC50 10 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.11 7.3375 7.7 4
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.81 7.81 15.5 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.9 6.9 125.8 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.71 6.71 194.6 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 690.0 ng.hr.mL-1 Rattus norvegicus
Cmax 1329.41 nM Rattus norvegicus
T1/2 0.92 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 JAK1 IC50 = 7.69 nM 8.11 Inhibition Assay: In vitro inhibition assay using various enzyme. -
Tyrosine-protein kinase JAK1 IC50 = 7.69 nM 8.11 JAK1 Inhibition Assay: Recombinant human JAK1 catalytic domain (amino acids 850-... -
Tyrosine-protein kinase JAK2 IC50 = 15.51 nM 7.81 Inhibition Assay: In vitro inhibition assay using various enzyme. -
Tyrosine-protein kinase JAK2 IC50 = 15.5 nM 7.81 JAK2 Inhibition Assay: Recombinant human JAK2 catalytic domain (amino acids 808-... -
Tyrosine-protein kinase JAK1 IC50 = 27.0 nM 7.57 Inhibition of human recombinant JAK1 25369270
Non-receptor tyrosine-protein kinase TYK2 IC50 = 125.8 nM 6.9 Inhibition Assay: In vitro inhibition assay using various enzyme. -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 126.0 nM 6.9 TYK2 Inhibition Assay: Recombinant human TYK2 catalytic domain (amino acids 871-... -
Tyrosine-protein kinase JAK3 IC50 = 194.6 nM 6.71 Inhibition Assay: In vitro inhibition assay using various enzyme. -
Tyrosine-protein kinase JAK3 IC50 = 195.0 nM 6.71 JAK3 Inhibition Assay: Recombinant human JAK3 catalytic domain (amino acids 781-... -
Tyrosine-protein kinase JAK1 IC50 = 2749.0 nM 5.56 Inhibition of JAK1 in human whole blood assessed as inhibition of IL-6-induced p... 25369270

Literature References

PubMed DOI Target Context # Activities
25369270 10.1021/jm501262q Rattus norvegicus 4
25369270 10.1021/jm501262q Unchecked 3
25369270 10.1021/jm501262q Tyrosine-protein kinase JAK1 2
25369270 10.1021/jm501262q No relevant target 1
25369270 10.1021/jm501262q Molecular identity unknown 1
25369270 10.1021/jm501262q Tyrosine-protein kinase JAK2 1
25369270 10.1021/jm501262q Liver microsome 1

Data from ChEMBL 36 via Core Engine