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Compound Detail

CHEMBL1076257

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Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1076257
Phase Preclinical
Structure Type MOL
InChI Key IDYKCXHJJGMAEV-RRKCRQDMSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

245.2
MW (Da)
-1.39
ALogP
7
HBA
3
HBD
110.6
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 C9H12FN3O4
MW 245.21
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.79

Activity Summary

IC50 10 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 7.7 7.7 20.0 1
RT112/84
CHEMBL6066783
 IC50 7.05 7.05 90.0 1
SK-MES-1
CHEMBL614923
 IC50 7.05 7.05 90.0 1
HT-29
CHEMBL384
 IC50 6.89 6.89 130.0 1
MIA PaCa-2
CHEMBL614725
 IC50 6.52 6.52 300.0 1
OVCAR-3
CHEMBL614213
 IC50 6.13 6.13 740.0 1
RPMI-8226
CHEMBL614882
 IC50 4.93 4.93 11770.0 1
HepG2
CHEMBL395
 IC50 4.27 4.27 53900.0 1
NCI-H1975
CHEMBL614348
 IC50 4.04 4.04 91000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 20.0 nM 7.7 Cytotoxicity against human COLO 205 cells assessed as inhibition of cell viabili... 38547648
RT112/84 IC50 = 90.0 nM 7.05 Cytotoxicity against human RT112/84 cells assessed as inhibition of cell viabili... 38547648
SK-MES-1 IC50 = 90.0 nM 7.05 Cytotoxicity against human SK-MES-1 cells assessed as inhibition of cell viabili... 38547648
HT-29 IC50 = 130.0 nM 6.89 Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... 38547648
MIA PaCa-2 IC50 = 300.0 nM 6.52 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell viabi... 38547648
OVCAR-3 IC50 = 740.0 nM 6.13 Cytotoxicity against human OVCAR-3 cells assessed as inhibition of cell viabilit... 38547648
RPMI-8226 IC50 = 11770.0 nM 4.93 Cytotoxicity against human RPMI-8226 cells assessed as inhibition of cell viabil... 38547648
HepG2 IC50 = 53900.0 nM 4.27 Cytotoxicity against human HepG2 cells assessed as inhibition of cell viability ... 38547648
NCI-H1975 IC50 = 91000.0 nM 4.04 Cytotoxicity against human NCI-H1975 cells assessed as inhibition of cell viabil... 38547648

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
38547648 10.1016/j.bmc.2024.117696 Unchecked 4
38547648 10.1016/j.bmc.2024.117696 RT112/84 2
38547648 10.1016/j.bmc.2024.117696 SK-MES-1 2
38547648 10.1016/j.bmc.2024.117696 OVCAR-3 2
38547648 10.1016/j.bmc.2024.117696 A2780 2
38547648 10.1016/j.bmc.2024.117696 MCF7 2
38547648 10.1016/j.bmc.2024.117696 MDA-MB-231 2
38547648 10.1016/j.bmc.2024.117696 COLO 205 2
38547648 10.1016/j.bmc.2024.117696 HT-29 2
38547648 10.1016/j.bmc.2024.117696 PC-3 2
38547648 10.1016/j.bmc.2024.117696 5637 2
38547648 10.1016/j.bmc.2024.117696 MOLT-4 2
38547648 10.1016/j.bmc.2024.117696 BXPC-3 2
38547648 10.1016/j.bmc.2024.117696 MIA PaCa-2 2
38547648 10.1016/j.bmc.2024.117696 PANC-1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
38547648 10.1016/j.bmc.2024.117696 NCI-H1975 2

Data from ChEMBL 36 via Core Engine