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Compound Detail

CHEMBL2376920

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Cc1cccc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376920
Phase Preclinical
Structure Type MOL
InChI Key YAJKXICRGUNBDU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
6.47
ALogP
4
HBA
2
HBD
59.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21FN4O
MW 436.49
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -2.09

Activity Summary

IC50 2 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 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.33 6.33 470.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 218.25 ng.hr.mL-1 Rattus norvegicus
CL 79.0 mL.min-1.kg-1 Rattus norvegicus
F 7.0 % Rattus norvegicus
T1/2 0.1483 hr Homo sapiens
T1/2 0.1 hr Rattus norvegicus
T1/2 0.005 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 8 IC50 = 470.0 nM 6.33 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 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
23518277 10.1016/j.bmcl.2013.02.082 Brain 1

Data from ChEMBL 36 via Core Engine