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Compound Detail

CHEMBL2374422

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C#C[C@]1(O)[C@@H](CO)O[C@H](n2cc(F)c(N)nc2=O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2374422
Phase Preclinical
Structure Type MOL
InChI Key GKYMBGKCECUGCQ-UAPOJFLHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

285.2
MW (Da)
-2.42
ALogP
8
HBA
4
HBD
130.8
PSA (Ų)
0.44
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 C11H12FN3O5
MW 285.23
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.80

Activity Summary

IC50 2 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.34 6.34 460.0 1
L1210
CHEMBL386
 IC50 6.28 6.28 530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 460.0 nM 6.34 In vitro tumor cell growth inhibitory activity against human nasopharyngeal KB c... 8960561
L1210 IC50 = 530.0 nM 6.28 In vitro tumor cell growth inhibitory activity against mouse leukemia L1210 cell... 8960561

Literature References

PubMed DOI Target Context # Activities
8960561 10.1021/jm960537g L1210 1
8960561 10.1021/jm960537g KB 1

Data from ChEMBL 36 via Core Engine