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Compound Detail

CHEMBL464222

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Nc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464222
Phase Preclinical
Structure Type MOL
InChI Key NBOQJCLHXXXEFM-UMMCILCDSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

277.2
MW (Da)
-3.13
ALogP
8
HBA
5
HBD
150.8
PSA (Ų)
0.38
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 C9H12FN3O6
MW 277.21
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.47

Activity Summary

IC50 10 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.22 5.895 600.0 6
OCI-AML2
CHEMBL2366220
 IC50 6.05 6.05 900.0 1
MCF7
CHEMBL387
 IC50 5.85 5.85 1400.0 1
OVCAR-4
CHEMBL614051
 IC50 5.7 5.7 2000.0 1
COLO 205
CHEMBL614561
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Antitumor activity against human SKW3 cells after 3 days by WST1 assay 19260677
NON-PROTEIN TARGET IC50 = 700.0 nM 6.16 Antitumor activity against human OCI-AML1 cells after 3 days by WST1 assay 19260677
OCI-AML2 IC50 = 900.0 nM 6.05 Antitumor activity against human OCI-AML2 cells after 3 days by WST1 assay 19260677
NON-PROTEIN TARGET IC50 = 900.0 nM 6.05 Antitumor activity against human OCI-My 2 cells after 3 days by WST1 assay 19260677
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Antitumor activity against human OCI-LY7 cells after 3 days by WST1 assay 19260677
MCF7 IC50 = 1400.0 nM 5.85 Antitumor activity against human MCF7 cells after 3 days by WST1 assay 19260677
OVCAR-4 IC50 = 2000.0 nM 5.7 Antitumor activity against human OVCAR4 cells after 3 days by WST1 assay 19260677
NON-PROTEIN TARGET IC50 = 2600.0 nM 5.58 Antitumor activity against human MDA468 cells after 3 days by WST1 assay 19260677
COLO 205 IC50 = 3300.0 nM 5.48 Antitumor activity against human COLO205 cells after 3 days by WST1 assay 19260677
NON-PROTEIN TARGET IC50 = 3400.0 nM 5.47 Antitumor activity against human LOX cells after 3 days by WST1 assay 19260677

Literature References

PubMed DOI Target Context # Activities
19260677 10.1021/jm801224t NON-PROTEIN TARGET 7
19260677 10.1021/jm801224t Unchecked 3
19260677 10.1021/jm801224t OCI-AML2 1
19260677 10.1021/jm801224t MCF7 1
19260677 10.1021/jm801224t OVCAR-4 1
19260677 10.1021/jm801224t COLO 205 1
19260677 10.1021/jm801224t ADMET 1
19260677 10.1021/jm801224t T47D 1
19260677 10.1021/jm801224t PC-3 1
19260677 10.1021/jm801224t SNB-19 1
19260677 10.1021/jm801224t OCI-Ly7 1
19260677 10.1021/jm801224t PBMC 1

Data from ChEMBL 36 via Core Engine