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Compound Detail

CHEMBL2311116

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N=C(N)c1ccc(NC(=O)[C@H]2C[C@H]2C(=O)Nc2ccc(C(=N)N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2311116
Phase Preclinical
Structure Type MOL
InChI Key OKHDHMIZVLFMSU-GASCZTMLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
1.47
ALogP
4
HBA
6
HBD
157.9
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 C19H20N6O2
MW 364.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.41

Activity Summary

IC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pneumocystis carinii
CHEMBL613064
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pneumocystis carinii IC50 = 5300.0 nM 5.28 inhibitory concentration against Pneumocystis carinii 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