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Compound Detail

CHEMBL5396715

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N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5396715
Phase Preclinical
Structure Type MOL
InChI Key MIFPZJRPCSILQA-QHCPKHFHSA-N
11
Targets
16
Activities
1
Assay Types
11
PK Parameters
19
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
4.36
ALogP
7
HBA
1
HBD
99.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N7O
MW 477.57
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.41

Activity Summary

IC50 16 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 9.0 9.0 1.0 2
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 6.84 6.7167 143.9 3
Mitogen-activated protein kinase 11
CHEMBL3961
 IC50 6.55 6.55 280.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.53 6.3767 298.0 3
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.51 6.51 310.0 1
Dual specificity mitogen-activated protein kinase kinase 4
CHEMBL2897
 IC50 6.01 6.01 970.0 1
MAPK/MAK/MRK overlapping kinase
CHEMBL4295983
 IC50 5.93 5.93 1180.0 1
Unchecked
CHEMBL612545
 IC50 5.92 5.92 1190.0 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 5.24 5.24 5780.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 4.93 4.93 11700.0 1
Dual specificity mitogen-activated protein kinase kinase 6
CHEMBL2171
 IC50 4.82 4.82 15100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 392.18 ng.hr.mL-1 Rattus norvegicus
AUC 614.06 ng.hr.mL-1 Rattus norvegicus
AUC 718.0 ng.hr.mL-1 Rattus norvegicus
AUC 337.5 ng.hr.mL-1 Rattus norvegicus
Cmax 791.09 nM Rattus norvegicus
Cmax 2334.74 nM Rattus norvegicus
Cmax 791.09 nM Rattus norvegicus
F 15.67 % Rattus norvegicus
T1/2 0.34 hr Rattus norvegicus
T1/2 0.22 hr Rattus norvegicus
Tmax 0.63 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 = 1.0 nM 9.0 Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 min... 37094094
Mitogen-activated protein kinase 10 IC50 = 1.0 nM 9.0 Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-... 36343411
Mitogen-activated protein kinase 9 IC50 = 144.0 nM 6.84 Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 40 min... 37094094
Mitogen-activated protein kinase 9 IC50 = 143.9 nM 6.84 Inhibition of human JNK2 incubated for 40 mins in presence of ATP and [gamma33P-... 36343411
Mitogen-activated protein kinase 11 IC50 = 280.0 nM 6.55 Inhibition of human SAPK2b assessed as incorporation of 33P-ATP 36343411
Mitogen-activated protein kinase 8 IC50 = 298.0 nM 6.53 Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 40 min... 37094094
Mitogen-activated protein kinase 8 IC50 = 298.2 nM 6.53 Inhibition of human JNK1 incubated for 40 mins in presence of ATP and [gamma33P-... 36343411
Mitogen-activated protein kinase 14 IC50 = 310.0 nM 6.51 Inhibition of human SAPK2a assessed as incorporation of 33P-ATP 36343411
Mitogen-activated protein kinase 9 IC50 = 340.0 nM 6.47 Inhibition of human JNK2alpha1 assessed as incorporation of 33P-ATP 36343411
Mitogen-activated protein kinase 8 IC50 = 860.0 nM 6.07 Inhibition of human JNK1alpha1 assessed as incorporation of 33P-ATP 36343411
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 970.0 nM 6.01 Inhibition of MKK4 (unknown origin) assessed as incorporation of 33P-ATP 36343411
MAPK/MAK/MRK overlapping kinase IC50 = 1180.0 nM 5.93 Inhibition of MOK (unknown origin) assessed as incorporation of 33P-ATP 36343411
Unchecked IC50 = 1190.0 nM 5.92 Inhibition of human SAPK2a T106 mutant assessed as incorporation of 33P-ATP 36343411
Glycogen synthase kinase-3 alpha IC50 = 5780.0 nM 5.24 Inhibition of human GSK3alpha assessed as incorporation of 33P-ATP 36343411
Glycogen synthase kinase-3 beta IC50 = 11700.0 nM 4.93 Inhibition of human GSK3beta assessed as incorporation of 33P-ATP 36343411
Dual specificity mitogen-activated protein kinase kinase 6 IC50 = 15100.0 nM 4.82 Inhibition of MKK6 (unknown origin) assessed as incorporation of 33P-ATP 36343411

Literature References

PubMed DOI Target Context # Activities
36343411 10.1016/j.ejmech.2022.114894 ADMET 20
36343411 10.1016/j.ejmech.2022.114894 Mus musculus 12
37094094 10.1021/acs.jmedchem.3c00393 ADMET 4
36343411 10.1016/j.ejmech.2022.114894 Mitogen-activated protein kinase 10 4
36343411 10.1016/j.ejmech.2022.114894 Cortical neurone 3
36343411 10.1016/j.ejmech.2022.114894 Mitogen-activated protein kinase 8 2
36343411 10.1016/j.ejmech.2022.114894 Mitogen-activated protein kinase 9 2
36343411 10.1016/j.ejmech.2022.114894 Dual specificity mitogen-activated protein kinase kinase 4 1
36343411 10.1016/j.ejmech.2022.114894 Mitogen-activated protein kinase 11 1
36343411 10.1016/j.ejmech.2022.114894 Unchecked 1
36343411 10.1016/j.ejmech.2022.114894 Mitogen-activated protein kinase 14 1
36343411 10.1016/j.ejmech.2022.114894 MAPK/MAK/MRK overlapping kinase 1
36343411 10.1016/j.ejmech.2022.114894 Dual specificity mitogen-activated protein kinase kinase 6 1
36343411 10.1016/j.ejmech.2022.114894 Glycogen synthase kinase-3 beta 1
36343411 10.1016/j.ejmech.2022.114894 Glycogen synthase kinase-3 alpha 1
37094094 10.1021/acs.jmedchem.3c00393 Neuron 1
37094094 10.1021/acs.jmedchem.3c00393 Mitogen-activated protein kinase 10 1
37094094 10.1021/acs.jmedchem.3c00393 Mitogen-activated protein kinase 9 1
37094094 10.1021/acs.jmedchem.3c00393 Mitogen-activated protein kinase 8 1

Data from ChEMBL 36 via Core Engine