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Compound Detail

CHEMBL3939592

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CC(CN1CCOCC1)Nc1ccc2cc(-n3cnc4cnc5cnc(-c6ccncc6)cc5c43)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3939592
Phase Preclinical
Structure Type MOL
InChI Key ZMWQOLGHIDQXCJ-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
17
PK Parameters
5
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
4.71
ALogP
9
HBA
1
HBD
93.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28N8O
MW 516.61
Aromatic Rings 6
Heavy Atoms 39
NP-Likeness -1.41

Activity Summary

IC50 5 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 8
CHEMBL4899
 IC50 8.22 7.34 6.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.7 6.7 200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4575.0 nmol.hr Canis lupus familiaris
AUC 2057.0 nmol.hr Canis lupus familiaris
AUC 13975.0 nmol.hr Canis lupus familiaris
CL 277.0 mL.min-1.kg-1 Rattus norvegicus
CL 25.0 mL.min-1.kg-1 Canis lupus familiaris
F 26.0 % Rattus norvegicus
F 61.0 % Canis lupus familiaris
MRT 1.2 hr Rattus norvegicus
MRT 2.4 hr Canis lupus familiaris
T1/2 0.05 hr Rattus norvegicus
T1/2 0.08333 hr Rattus norvegicus
T1/2 2.1 hr Rattus norvegicus
T1/2 3.2 hr Canis lupus familiaris
T1/2 0.1667 hr Canis lupus familiaris
T1/2 2.0 hr Canis lupus familiaris
Tmax 0.3 hr Rattus norvegicus
Tmax 143.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 8 IC50 = 6.0 nM 8.22 Inhibition of human COT (66 to 395 residues) expressed in Sf21 cells using 5-Flu... 27502541
Mitogen-activated protein kinase kinase kinase 8 IC50 = 60.0 nM 7.22 Inhibition of COT in LPS-stimulated human PBMC assessed as reduction in ERK1/2 p... 27502541
Mitogen-activated protein kinase kinase kinase 8 IC50 = 60.0 nM 7.22 Inhibition of COT in LPS-stimulated human PBMC assessed as reduction in TNFalpha... 27502541
Mitogen-activated protein kinase kinase kinase 8 IC50 = 200.0 nM 6.7 Inhibition of COT in LPS-stimulated human whole blood assessed as reduction in T... 27502541
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Antiinflammatory activity in human PBMC assessed as inhibition of uric acid indu... 27502541

Literature References

PubMed DOI Target Context # Activities
27502541 10.1021/acs.jmedchem.6b00598 ADMET 46
27502541 10.1021/acs.jmedchem.6b00598 Mitogen-activated protein kinase kinase kinase 8 4
27502541 10.1021/acs.jmedchem.6b00598 No relevant target 3
27502541 10.1021/acs.jmedchem.6b00598 NON-PROTEIN TARGET 3
27502541 10.1021/acs.jmedchem.6b00598 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine