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Compound Detail

CHEMBL3262590

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Nc1ncnc2ccc(-c3ccnc(F)c3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3262590
Phase Preclinical
Structure Type MOL
InChI Key CLODUYRNZMIONW-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
20
PK Parameters
9
Publications
0
Known Names

Molecular Properties

241.2
MW (Da)
1.81
ALogP
5
HBA
1
HBD
77.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H8FN5
MW 241.23
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.25

Activity Summary

IC50 8 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 IC50 7.94 7.375 11.5 4
TRAF2 and NCK-interacting protein kinase
CHEMBL4527
 IC50 6.82 6.81 150.0 2
Misshapen-like kinase 1
CHEMBL5518
 IC50 6.82 6.76 150.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 60.31 ng.hr.mL-1 Mus musculus
AUC 615.14 ng.hr.mL-1 Mus musculus
AUC 7309.27 ng.hr.mL-1 Mus musculus
AUC 9938.68 ng.hr.mL-1 Mus musculus
AUC 25811.61 ng.hr.mL-1 Mus musculus
CL 4.4 mL.min-1.kg-1 Homo sapiens
CL 174.0 mL.min-1.kg-1 Mus musculus
Cmax 1330.0 nM Mus musculus
Cmax 6340.0 nM Mus musculus
Cmax 7650.0 nM Mus musculus
Cmax 14500.0 nM Mus musculus
F 8.5 % Mus musculus
F 23.6 % Mus musculus
F 16.0 % Mus musculus
F 27.8 % Mus musculus
T1/2 0.34 hr Mus musculus
Tmax 1.0 hr Mus musculus
Tmax 0.83 hr Mus musculus
Tmax 2.67 hr Mus musculus
Tmax 6.0 hr Mus musculus

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 = 11.5 nM 7.94 MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase dom... -
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 11.5 nM 7.94 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was... -
Misshapen-like kinase 1 IC50 = 150.0 nM 6.82 Inhibition of human 6His-TEV-Avi-MINK1(1 to 328)-GNS expressed in baculovirus-in... 31153805
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 150.0 nM 6.82 Inhibition of human 6His-TEV-SHM-MAP4K4(2 to 328)-GNS expressed in baculovirus-i... 31153805
TRAF2 and NCK-interacting protein kinase IC50 = 150.0 nM 6.82 Inhibition of human 6His-TEV-TNIK(1 to 325) expressed in baculovirus-infected sf... 31153805
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 158.49 nM 6.8 Inhibition of human 6His-TEV-SHM-MAP4K4(2 to 328)-GNS expressed in baculovirus-i... 31153805
TRAF2 and NCK-interacting protein kinase IC50 = 158.49 nM 6.8 Inhibition of human 6His-TEV-TNIK(1 to 325) expressed in baculovirus-infected sf... 31153805
Misshapen-like kinase 1 IC50 = 199.53 nM 6.7 Inhibition of human 6His-TEV-Avi-MINK1(1 to 328)-GNS expressed in baculovirus-in... 31153805

Literature References

PubMed DOI Target Context # Activities
24673130 10.1021/jm500155b Mus musculus 22
24673130 10.1021/jm500155b Unchecked 2
31153805 10.1016/j.bmcl.2019.05.032 Misshapen-like kinase 1 2
31153805 10.1016/j.bmcl.2019.05.032 Mitogen-activated protein kinase kinase kinase kinase 4 2
31153805 10.1016/j.bmcl.2019.05.032 TRAF2 and NCK-interacting protein kinase 2
24673130 10.1021/jm500155b Liver microsome 1
24673130 10.1021/jm500155b Liver 1
24673130 10.1021/jm500155b Testis-specific serine/threonine-protein kinase 1 1
24673130 10.1021/jm500155b Serine/threonine-protein kinase MARK1 1

Data from ChEMBL 36 via Core Engine