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Compound Detail

CHEMBL512582

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[N-]=[N+]=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 CHEMBL512582
Phase Preclinical
Structure Type MOL
InChI Key JNEQWIQQUJRIQC-UMMCILCDSA-N
11
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

303.2
MW (Da)
-1.77
ALogP
8
HBA
4
HBD
173.5
PSA (Ų)
0.29
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 C9H10FN5O6
MW 303.21
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.57

Activity Summary

IC50 17 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.4 6.065 400.0 6
OCI-AML2
CHEMBL2366220
 IC50 6.16 6.16 700.0 1
MCF7
CHEMBL387
 IC50 6.0 5.61 1000.0 2
OVCAR-4
CHEMBL614051
 IC50 5.82 5.82 1500.0 1
COLO 205
CHEMBL614561
 IC50 5.42 5.42 3800.0 1
MV4-11
CHEMBL613835
 IC50 5.18 5.18 6600.0 1
SW-620
CHEMBL612262
 IC50 5.1 5.1 8000.0 1
RL
CHEMBL2366175
 IC50 5.0 5.0 10000.0 1
HEL 92.1.7
CHEMBL4296425
 IC50 5.0 5.0 10000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.96 4.96 11000.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Antitumor activity against human SKW3 cells after 3 days by WST1 assay 19260677
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Antitumor activity against human OCI-AML1 cells after 3 days by WST1 assay 19260677
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Antitumor activity against human OCI-My 2 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 = 700.0 nM 6.16 Antitumor activity against human OCI-LY7 cells after 3 days by WST1 assay 19260677
MCF7 IC50 = 1000.0 nM 6.0 Antitumor activity against human MCF7 cells after 3 days by WST1 assay 19260677
OVCAR-4 IC50 = 1500.0 nM 5.82 Antitumor activity against human OVCAR4 cells after 3 days by WST1 assay 19260677
NON-PROTEIN TARGET IC50 = 1800.0 nM 5.75 Antitumor activity against human MDA468 cells after 3 days by WST1 assay 19260677
NON-PROTEIN TARGET IC50 = 2300.0 nM 5.64 Antitumor activity against human LOX cells after 3 days by WST1 assay 19260677
COLO 205 IC50 = 3800.0 nM 5.42 Antitumor activity against human COLO205 cells after 3 days by WST1 assay 19260677
MCF7 IC50 = 6000.0 nM 5.22 Cytotoxicity against human MCF7 cells after 72 hrs by MTS assay 29277307
MV4-11 IC50 = 6600.0 nM 5.18 Cytotoxicity against human MV411 cells after 72 hrs by MTS assay 29277307
SW-620 IC50 = 8000.0 nM 5.1 Cytotoxicity against human SW620 cells after 72 hrs by MTS assay 29277307
HEL 92.1.7 IC50 = 10000.0 nM 5.0 Cytotoxicity against human HEL 92.1.7 cells after 72 hrs by MTS assay 29277307
RL IC50 = 10000.0 nM 5.0 Cytotoxicity against human RL cells after 72 hrs by MTS assay 29277307
MIA PaCa-2 IC50 = 11000.0 nM 4.96 Cytotoxicity against human MIAPaCa2 cells after 72 hrs by MTS assay 29277307
Unchecked IC50 = 14000.0 nM 4.85 Cytotoxicity against human Hs445 cells after 72 hrs by MTS assay 29277307

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-Ly7 1
29277307 10.1016/j.bmc.2017.11.037 Vero 1
29277307 10.1016/j.bmc.2017.11.037 Chikungunya virus 1
29277307 10.1016/j.bmc.2017.11.037 Unchecked 1
29277307 10.1016/j.bmc.2017.11.037 RL 1
29277307 10.1016/j.bmc.2017.11.037 HEL 92.1.7 1
29277307 10.1016/j.bmc.2017.11.037 SW-620 1
29277307 10.1016/j.bmc.2017.11.037 MIA PaCa-2 1
29277307 10.1016/j.bmc.2017.11.037 MV4-11 1
29277307 10.1016/j.bmc.2017.11.037 MCF7 1
19260677 10.1021/jm801224t PBMC 1
19260677 10.1021/jm801224t SNB-19 1
19260677 10.1021/jm801224t PC-3 1
19260677 10.1021/jm801224t T47D 1
19260677 10.1021/jm801224t ADMET 1
19260677 10.1021/jm801224t COLO 205 1
19260677 10.1021/jm801224t OVCAR-4 1
19260677 10.1021/jm801224t MCF7 1

Data from ChEMBL 36 via Core Engine