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Compound Detail

CHEMBL2376930

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O=C(NCCN1CCOCC1)c1ccnc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376930
Phase Preclinical
Structure Type MOL
InChI Key JAQYMLHJXIRKSU-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names

Molecular Properties

477.0
MW (Da)
3.88
ALogP
7
HBA
2
HBD
84.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25ClN6O2
MW 476.97
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -2.22

Activity Summary

IC50 7 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 6.92 6.92 120.0 2
MAP kinase p38
CHEMBL2094115
 IC50 5.89 5.89 1300.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 5.64 5.64 2300.0 2
Mitogen-activated protein kinase 10
CHEMBL4092
 IC50 5.28 5.28 5300.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 4.77 ng.hr.mL-1 Rattus norvegicus
CL 54.0 mL.min-1.kg-1 Rattus norvegicus
F 5.0 % Rattus norvegicus
T1/2 0.008333 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 10 IC50 = 120.0 nM 6.92 Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF ... 23518277
Mitogen-activated protein kinase 10 IC50 = 120.0 nM 6.92 Inhibition of JNK3 (unknown origin) by time-resolved fluorescence assay 25415535
MAP kinase p38 IC50 = 1300.0 nM 5.89 Inhibition of MAPK p38 (unknown origin)-mediated ATF2 Thr71 phosphorylation by H... 23518277
Mitogen-activated protein kinase 8 IC50 = 2300.0 nM 5.64 Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF ... 23518277
Mitogen-activated protein kinase 8 IC50 = 2300.0 nM 5.64 Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay 25415535
Mitogen-activated protein kinase 10 IC50 = 5300.0 nM 5.28 Inhibition of JNK3-mediated c-Jun phosphorylation in rat INS-1 cells after 3 hrs... 23518277
Mitogen-activated protein kinase 10 IC50 = 5300.0 nM 5.28 Inhibition of JNK3-mediated c-jun phosphorylation in rat INS1 cells 25415535

Literature References

PubMed DOI Target Context # Activities
23518277 10.1016/j.bmcl.2013.02.082 Rattus norvegicus 4
23518277 10.1016/j.bmcl.2013.02.082 Unchecked 2
23518277 10.1016/j.bmcl.2013.02.082 Mitogen-activated protein kinase 10 2
25415535 10.1021/jm501212r Mitogen-activated protein kinase 10 2
23518277 10.1016/j.bmcl.2013.02.082 Mitogen-activated protein kinase 8 1
23518277 10.1016/j.bmcl.2013.02.082 Brain 1
23518277 10.1016/j.bmcl.2013.02.082 MAP kinase p38 1
23518277 10.1016/j.bmcl.2013.02.082 Plasma 1
25415535 10.1021/jm501212r Mast/stem cell growth factor receptor Kit 1
25415535 10.1021/jm501212r Mitogen-activated protein kinase 8 1

Data from ChEMBL 36 via Core Engine