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Compound Detail

CHEMBL2062809

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CN1CCC(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2062809
Phase Preclinical
Structure Type MOL
InChI Key QVEWCURGCSBRER-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
4.35
ALogP
7
HBA
1
HBD
79.6
PSA (Ų)
0.48
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 C25H27N5O2S
MW 461.59
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.32

Activity Summary

IC50 8 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.15 8.5333 0.7 3
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.37 7.37 43.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.28 7.21 52.1 2
Focal adhesion kinase 1
CHEMBL2695
 IC50 6.58 6.58 265.1 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.62 4.62 24000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.6667 hr Mus musculus
T1/2 0.6667 hr Rattus norvegicus
T1/2 0.1333 hr Canis lupus familiaris
T1/2 0.6667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 0.7 nM 9.15 Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-... 22594690
Tyrosine-protein kinase JAK2 IC50 = 0.7 nM 9.15 In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity o... -
Tyrosine-protein kinase JAK1 IC50 = 43.0 nM 7.37 Inhibition of human JAK1 expressed in baculovirus using biotinyl-amino-hexanoyl-... 22594690
Tyrosine-protein kinase JAK2 IC50 = 50.0 nM 7.3 Inhibition of JAK2 in human TF-1 cells using GM-CSF pretreated for 1 hr prior to... 22594690
Tyrosine-protein kinase JAK3 IC50 = 52.1 nM 7.28 In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity o... -
Tyrosine-protein kinase JAK3 IC50 = 72.0 nM 7.14 Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-... 22594690
Focal adhesion kinase 1 IC50 = 265.1 nM 6.58 In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity o... -
Cytochrome P450 3A4 IC50 = 24000.0 nM 4.62 Inhibition of CYP3A4 22594690

Literature References

PubMed DOI Target Context # Activities
22594690 10.1021/jm300248q Tyrosine-protein kinase JAK2 3
22594690 10.1021/jm300248q Liver 2
22594690 10.1021/jm300248q Liver microsomes 2
22594690 10.1021/jm300248q Tyrosine-protein kinase JAK1 1
22594690 10.1021/jm300248q Cytochrome P450 3A4 1
22594690 10.1021/jm300248q Tyrosine-protein kinase JAK3 1
22594690 10.1021/jm300248q Unchecked 1
22594690 10.1021/jm300248q Plasma 1

Data from ChEMBL 36 via Core Engine