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Compound Detail

CHEMBL2376919

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O=C(NCCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376919
Phase Preclinical
Structure Type MOL
InChI Key LVURNSYDLIRBTC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

490.0
MW (Da)
4.87
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28ClN5O2
MW 490.01
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.07

Activity Summary

IC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 7.82 7.82 15.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.39 6.39 410.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4.9 ng.hr.mL-1 Rattus norvegicus
CL 123.0 mL.min-1.kg-1 Rattus norvegicus
F 6.0 % Rattus norvegicus
T1/2 0.1433 hr Homo sapiens
T1/2 0.09333 hr 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 = 15.0 nM 7.82 Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF ... 23518277
Mitogen-activated protein kinase 8 IC50 = 410.0 nM 6.39 Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF ... 23518277

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 Liver microsomes 2
23518277 10.1016/j.bmcl.2013.02.082 Unchecked 1
23518277 10.1016/j.bmcl.2013.02.082 Brain 1
23518277 10.1016/j.bmcl.2013.02.082 Mitogen-activated protein kinase 8 1
23518277 10.1016/j.bmcl.2013.02.082 Plasma 1
23518277 10.1016/j.bmcl.2013.02.082 Mitogen-activated protein kinase 10 1

Data from ChEMBL 36 via Core Engine