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Compound Detail

CHEMBL3586210

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CC(C)(O)CNC(=O)c1ccc(C2(c3ccc(-c4cnc(N)cn4)cc3)CCCO2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586210
Phase Preclinical
Structure Type MOL
InChI Key SJGLLGFHNAVMQI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
2.68
ALogP
7
HBA
3
HBD
123.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N5O3
MW 433.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.07

Activity Summary

IC50 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Whole blood
CHEMBL2367389
 IC50 7.21 7.21 62.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Whole blood IC50 = 62.0 nM 7.21 Inhibition of LTB4 production in human whole blood 26004579

Literature References

PubMed DOI Target Context # Activities
26004579 10.1016/j.bmcl.2015.04.090 Whole blood 1

Data from ChEMBL 36 via Core Engine