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Compound Detail

CHEMBL3753424

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NC(=O)c1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3753424
Phase Preclinical
Structure Type MOL
InChI Key ZUUYVKYIWHWGBI-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

323.8
MW (Da)
3.75
ALogP
3
HBA
2
HBD
82.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14ClN3O
MW 323.78
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.78

Activity Summary

IC50 4 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 IC50 8.39 7.1625 4.1 4

Pharmacokinetic Data

Parameter Value Units Species
CL 22.0 mL.min-1.g-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 = 4.1 nM 8.39 Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 res... 29570292
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 13.0 nM 7.89 Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP... 26617966
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 360.0 nM 6.44 Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition o... 26617966
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 1182.0 nM 5.93 Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TR... 29570292

Literature References

PubMed DOI Target Context # Activities
26617966 10.1021/acsmedchemlett.5b00215 Mitogen-activated protein kinase kinase kinase kinase 4 2
29570292 10.1021/acs.jmedchem.8b00152 Mitogen-activated protein kinase kinase kinase kinase 4 2
29570292 10.1021/acs.jmedchem.8b00152 ADMET 2
26617966 10.1021/acsmedchemlett.5b00215 ADMET 1
26617966 10.1021/acsmedchemlett.5b00215 MDCK 1
26617966 10.1021/acsmedchemlett.5b00215 No relevant target 1
29570292 10.1021/acs.jmedchem.8b00152 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine