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Compound Detail

CHEMBL3355178

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O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNC4)c3)c2)c1)Nc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3355178
Phase Preclinical
Structure Type MOL
InChI Key IMARJVJNXLXPIX-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

491.0
MW (Da)
4.15
ALogP
7
HBA
4
HBD
117.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23ClN8O2
MW 490.96
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.01

Activity Summary

IC50 7 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 IC50 7.51 7.51 31.0 1
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 6.68 6.68 210.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 6.68 6.68 210.0 2
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.28 6.28 528.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 540.06 ng.hr.mL-1 Rattus norvegicus
CL 17.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1900.0 nM Rattus norvegicus
F 0.6 % Rattus norvegicus
T1/2 1.883 hr Homo sapiens
T1/2 0.55 hr Mus musculus
T1/2 1.1 hr Rattus norvegicus
Vd 0.9 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y IC50 = 31.0 nM 7.51 Inhibition of 6-OHDA-induced mitochondrial depolarization in human SH-SY5Y cells 25393557
Mitogen-activated protein kinase 9 IC50 = 210.0 nM 6.68 Inhibition of JNK2 (unknown origin) after 1 hr by homogeneous time-resolved fluo... 25393557
Mitogen-activated protein kinase 9 IC50 = 210.0 nM 6.68 Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate mea... 34676036
Mitogen-activated protein kinase 10 IC50 = 210.0 nM 6.68 Inhibition of JNK3 (unknown origin) expressed in Escherichia coli BL21 (DE3) cel... 37722288
Mitogen-activated protein kinase 8 IC50 = 528.0 nM 6.28 Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluo... 25393557
Mitogen-activated protein kinase 8 IC50 = 528.0 nM 6.28 Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate mea... 34676036
Mitogen-activated protein kinase 8 IC50 = 528.0 nM 6.28 Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 1 hr by Lantha... 37722288

Literature References

PubMed DOI Target Context # Activities
25393557 10.1021/jm501256y Rattus norvegicus 6
25393557 10.1021/jm501256y ADMET 2
25393557 10.1021/jm501256y Mitogen-activated protein kinase 10 2
25393557 10.1021/jm501256y No relevant target 2
25393557 10.1021/jm501256y Cytochrome P450 3A4 1
37722288 10.1016/j.ejmech.2023.115817 Mitogen-activated protein kinase 9 1
34676036 10.1021/acsmedchemlett.1c00334 Mitogen-activated protein kinase 14 1
34676036 10.1021/acsmedchemlett.1c00334 Mitogen-activated protein kinase 9 1
34676036 10.1021/acsmedchemlett.1c00334 Mitogen-activated protein kinase 8 1
34676036 10.1021/acsmedchemlett.1c00334 Mitogen-activated protein kinase 10 1
25393557 10.1021/jm501256y NON-PROTEIN TARGET 1
25393557 10.1021/jm501256y SH-SY5Y 1
25393557 10.1021/jm501256y Cytochrome P450 2D6 1
25393557 10.1021/jm501256y Cytochrome P450 2C9 1
25393557 10.1021/jm501256y Cytochrome P450 1A2 1
25393557 10.1021/jm501256y Liver 1
25393557 10.1021/jm501256y Liver microsome 1
25393557 10.1021/jm501256y Mitogen-activated protein kinase 14 1
25393557 10.1021/jm501256y Mitogen-activated protein kinase 9 1
25393557 10.1021/jm501256y Unchecked 1

Data from ChEMBL 36 via Core Engine