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Compound Detail

CHEMBL185471

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N=C(N)c1ccc(OCC2=CC=CC(COc3ccc(C(=N)N)cc3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL185471
Phase Preclinical
Structure Type MOL
InChI Key LAYJBEARRDQYGZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
3.22
ALogP
4
HBA
4
HBD
118.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N4O2
MW 376.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.32

Activity Summary

IC50 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pneumocystis carinii
CHEMBL613064
 IC50 5.58 5.58 2600.0 1
A549
CHEMBL392
 IC50 4.92 4.92 12100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pneumocystis carinii IC50 = 2600.0 nM 5.58 inhibitory concentration against Pneumocystis carinii 15357989
A549 IC50 = 12100.0 nM 4.92 Cytotoxicity against A549 cell line 15357989

Literature References

PubMed DOI Target Context # Activities
15357989 10.1016/j.bmcl.2004.06.034 Pneumocystis carinii 1
15357989 10.1016/j.bmcl.2004.06.034 A549 1

Data from ChEMBL 36 via Core Engine