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Compound Detail

CHEMBL374177

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O=C1NCCc2[nH]c(-c3ccnc(-c4ccc(O)cc4)c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374177
Phase Preclinical
Structure Type MOL
InChI Key QONMAHRQVMDAKC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
2.74
ALogP
3
HBA
3
HBD
78.0
PSA (Ų)
0.68
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 C18H15N3O2
MW 305.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.24

Activity Summary

IC50 2 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-activated protein kinase 2
CHEMBL2208
 IC50 7.68 7.68 21.0 1
U-937
CHEMBL612794
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-activated protein kinase 2 IC50 = 21.0 nM 7.68 Inhibition of MK2 17480064
U-937 IC50 = 35000.0 nM 4.46 Inhibition of TNFalpha production in U937 cells 17480064

Literature References

PubMed DOI Target Context # Activities
17480064 10.1021/jm0611004 MAP kinase-activated protein kinase 2 1
17480064 10.1021/jm0611004 U-937 1

Data from ChEMBL 36 via Core Engine