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Compound Detail

CHEMBL608339

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C#C[C@]1(O)C(n2ccc(=O)c3c(N)ncnc32)O[C@H](CO)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL608339
Phase Preclinical
Structure Type MOL
InChI Key ULLRJVDZELZNCE-PPKKVWBLSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
-2.01
ALogP
9
HBA
4
HBD
143.7
PSA (Ų)
0.46
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 C14H14N4O5
MW 318.29
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.93

Activity Summary

EC50 3 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.53 4.36 29300.0 2
B16
CHEMBL381
 EC50 4.09 4.09 81000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 29300.0 nM 4.53 Cytotoxicity that caused a 50% reduction in absorbance at 490 nm in human prosta... 11020285
NON-PROTEIN TARGET EC50 = 65100.0 nM 4.19 Cytotoxicity that caused a 50% reduction in absorbance at 490 nm in normal human... 11020285
B16 EC50 = 81000.0 nM 4.09 Cytotoxicity that caused a 50% reduction in absorbance at 490 nm in B16 mouse me... 11020285

Literature References

PubMed DOI Target Context # Activities
11020285 10.1021/jm000073t NON-PROTEIN TARGET 2
11020285 10.1021/jm000073t B16 1

Data from ChEMBL 36 via Core Engine