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Compound Detail

CHEMBL463626

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O=Cc1c(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 CHEMBL463626
Phase Preclinical
Structure Type MOL
InChI Key TVBLHQDIZCXNFT-FJGDRVTGSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

290.2
MW (Da)
-2.90
ALogP
8
HBA
4
HBD
141.8
PSA (Ų)
0.44
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 C10H11FN2O7
MW 290.20
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.55

Activity Summary

IC50 8 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.52 6.2967 300.0 6
OCI-AML2
CHEMBL2366220
 IC50 6.16 6.16 700.0 1
MCF7
CHEMBL387
 IC50 4.62 4.62 23700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Antitumor activity against human OCI-AML1 cells after 3 days by WST1 assay 19260677
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Antitumor activity against human SKW3 cells after 3 days by WST1 assay 19260677
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Antitumor activity against human OCI-My 2 cells after 3 days by WST1 assay 19260677
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Antitumor activity against human LOX cells after 3 days by WST1 assay 19260677
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Antitumor activity against human OCI-LY7 cells after 3 days by WST1 assay 19260677
OCI-AML2 IC50 = 700.0 nM 6.16 Antitumor activity against human OCI-AML2 cells after 3 days by WST1 assay 19260677
NON-PROTEIN TARGET IC50 = 1900.0 nM 5.72 Antitumor activity against human MDA468 cells after 3 days by WST1 assay 19260677
MCF7 IC50 = 23700.0 nM 4.62 Antitumor activity against human MCF7 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

Data from ChEMBL 36 via Core Engine