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Compound Detail

CHEMBL3754123

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Nc1ncc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3754123
Phase Preclinical
Structure Type MOL
InChI Key KSQDIECZAQKQQW-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
15
Publications
0
Known Names

Molecular Properties

297.8
MW (Da)
3.02
ALogP
5
HBA
2
HBD
90.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12ClN5
MW 297.75
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.64

Activity Summary

IC50 4 meas. best 7.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 IC50 7.83 7.0775 14.9 4

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 14.9 nM 7.83 Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP... 26617966
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 15.0 nM 7.82 Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 res... 29570292
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 470.0 nM 6.33 Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition o... 26617966
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 470.0 nM 6.33 Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TR... 29570292

Literature References

PubMed DOI Target Context # Activities
29570292 10.1021/acs.jmedchem.8b00152 ADMET 4
26617966 10.1021/acsmedchemlett.5b00215 Cytochrome P450 3A4 3
26617966 10.1021/acsmedchemlett.5b00215 Mitogen-activated protein kinase kinase kinase kinase 4 2
26617966 10.1021/acsmedchemlett.5b00215 No relevant target 2
29570292 10.1021/acs.jmedchem.8b00152 Mitogen-activated protein kinase kinase kinase kinase 4 2
26617966 10.1021/acsmedchemlett.5b00215 ADMET 1
26617966 10.1021/acsmedchemlett.5b00215 Liver microsome 1
26617966 10.1021/acsmedchemlett.5b00215 Cytochrome P450 2D6 1
26617966 10.1021/acsmedchemlett.5b00215 Cytochrome P450 2C8 1
26617966 10.1021/acsmedchemlett.5b00215 Cytochrome P450 2C9 1
26617966 10.1021/acsmedchemlett.5b00215 Cytochrome P450 1A2 1
26617966 10.1021/acsmedchemlett.5b00215 Voltage-gated inwardly rectifying potassium channel KCNH2 1
26617966 10.1021/acsmedchemlett.5b00215 Epithelial cell 1
26617966 10.1021/acsmedchemlett.5b00215 Salmonella typhimurium 1
29570292 10.1021/acs.jmedchem.8b00152 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine