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Compound Detail

CHEMBL2448164

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O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2448164
Phase Preclinical
Structure Type MOL
InChI Key QURNODSOJKSTBM-GCJQMDKQSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

264.2
MW (Da)
-1.74
ALogP
6
HBA
3
HBD
104.5
PSA (Ų)
0.59
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 C9H10F2N2O5
MW 264.18
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.56

Activity Summary

EC50 4 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P815
CHEMBL614226
 EC50 5.58 5.58 2600.0 1
S49
CHEMBL614891
 EC50 5.48 5.48 3300.0 1
L5178Y
CHEMBL614720
 EC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P815 EC50 = 2600.0 nM 5.58 The growth inhibition of P815 cell line 6876083
S49 EC50 = 3300.0 nM 5.48 The growth inhibition of S-49 mouse lymphoma cells 6876083
L5178Y EC50 = 3800.0 nM 5.42 The growth inhibition of L5178Y cell line 6876083

Literature References

PubMed DOI Target Context # Activities
2951522 10.1021/jm00387a015 Mus musculus 100
6876083 10.1021/jm00362a012 S49 7
2951522 10.1021/jm00387a015 ADMET 4
8709113 10.1021/jm960098l Homo sapiens 2
6876083 10.1021/jm00362a012 L5178Y 1
6876083 10.1021/jm00362a012 P815 1
6876083 10.1021/jm00362a012 ADMET 1
2951522 10.1021/jm00387a015 Canis familiaris 1

Data from ChEMBL 36 via Core Engine