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Compound Detail

CHEMBL3912476

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C[C@H](CN1CCOCC1)Nc1ccc2cc(-n3cnc4cnc5cnc(-c6ccncc6)cc5c43)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3912476
Phase Preclinical
Structure Type MOL
InChI Key ZMWQOLGHIDQXCJ-HXUWFJFHSA-N
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
3
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 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 8
CHEMBL4899
 IC50 8.4 7.635 4.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 221.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 8 IC50 = 4.0 nM 8.4 Inhibition of human COT (66 to 395 residues) expressed in Sf21 cells using 5-Flu... 27502541
Mitogen-activated protein kinase kinase kinase 8 IC50 = 30.0 nM 7.52 Inhibition of COT in LPS-stimulated human PBMC assessed as reduction in ERK1/2 p... 27502541
Mitogen-activated protein kinase kinase kinase 8 IC50 = 30.0 nM 7.52 Inhibition of COT in LPS-stimulated human PBMC assessed as reduction in TNFalpha... 27502541
Mitogen-activated protein kinase kinase kinase 8 IC50 = 80.0 nM 7.1 Inhibition of COT in LPS-stimulated human whole blood assessed as reduction in T... 27502541

Literature References

PubMed DOI Target Context # Activities
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 ADMET 1

Data from ChEMBL 36 via Core Engine