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Compound Detail

CHEMBL609226

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

Basic Information

ChEMBL ID CHEMBL609226
Phase Preclinical
Structure Type MOL
InChI Key VMTDADBHZQTNNM-MPHDKMFVSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
-1.23
ALogP
9
HBA
4
HBD
143.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N4O5
MW 322.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.91

Activity Summary

EC50 3 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.43 4.31 36700.0 2
B16
CHEMBL381
 EC50 4.02 4.02 96000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 36700.0 nM 4.43 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 = 96000.0 nM 4.02 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