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Compound Detail

CHEMBL449897

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COc1c(C(=O)/C=C/Nc2ccncc2)c(O)c(OC)c2occc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449897
Phase Preclinical
Structure Type MOL
InChI Key UZYULOCSCOSJFD-WEVVVXLNSA-N
16
Targets
16
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

340.3
MW (Da)
3.36
ALogP
7
HBA
2
HBD
93.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O5
MW 340.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.44

Activity Summary

IC50 15 meas. best 10.6
EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GOTO
CHEMBL2366179
 IC50 10.6 10.6 0.0 1
NB1
CHEMBL2366284
 IC50 10.6 10.6 0.0 1
ADMET
CHEMBL612558
 IC50 10.6 10.6 0.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.59 10.59 0.0 1
HL-60
CHEMBL383
 IC50 10.58 10.58 0.0 1
K562
CHEMBL385
 IC50 10.58 10.58 0.0 1
U-937
CHEMBL612794
 IC50 10.58 10.58 0.0 1
G-361
CHEMBL614036
 IC50 10.58 10.58 0.0 1
NCI-H460
CHEMBL396
 IC50 10.55 10.55 0.0 1
SF-268
CHEMBL613977
 IC50 10.55 10.55 0.0 1
SK-MEL-28
CHEMBL614919
 IC50 10.55 10.55 0.0 1
SK-OV-3
CHEMBL614925
 IC50 10.49 10.49 0.0 1
KB
CHEMBL398
 IC50 10.35 10.35 0.0 1
Unchecked
CHEMBL612545
 IC50 6.01 6.01 986.0 1
Human immunodeficiency virus
CHEMBL613758
 EC50 6.0 6.0 1000.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GOTO IC50 = 0.0253 nM 10.6 Cytotoxicity against human GOTO cells by MTT assay 19345581
ADMET IC50 = 0.0253 nM 10.6 Cytotoxicity against human WI38 cells by MTT assay 19345581
NB1 IC50 = 0.025 nM 10.6 Cytotoxicity against human NB-1 cells by MTT assay 19345581
NON-PROTEIN TARGET IC50 = 0.0255 nM 10.59 Cytotoxicity against human RKOp27 cells by MTT assay 19345581
HL-60 IC50 = 0.0263 nM 10.58 Cytotoxicity against human HL60 cells by MTT assay 19345581
U-937 IC50 = 0.0263 nM 10.58 Cytotoxicity against human U937 cells by MTT assay 19345581
K562 IC50 = 0.0263 nM 10.58 Cytotoxicity against human K562 cells by MTT assay 19345581
G-361 IC50 = 0.0263 nM 10.58 Cytotoxicity against human G361 cells by MTT assay 19345581
SF-268 IC50 = 0.0284 nM 10.55 Cytotoxicity against human SF268 cells by MTT assay 19345581
NCI-H460 IC50 = 0.0284 nM 10.55 Cytotoxicity against human NCI-H460 cells by MTT assay 19345581
SK-MEL-28 IC50 = 0.0281 nM 10.55 Cytotoxicity against human SK-MEL-28 cells by MTT assay 19345581
SK-OV-3 IC50 = 0.032 nM 10.49 Cytotoxicity against human SKOV3 cells by MTT assay 19345581
KB IC50 = 0.045 nM 10.35 Cytotoxicity against human KB cells by MTT assay 19345581
Unchecked IC50 = 986.0 nM 6.01 Inhibition of HCV NS3/4A protease activity after 48 hrs by RT-PCR 19345581
Human immunodeficiency virus EC50 = 1000.0 nM 6.0 Antiviral activity against HIV infected in human CEM-SS cells assessed as inhibi... 19345581
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 4800.0 nM 5.32 Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by s... 19345581

Literature References

PubMed DOI Target Context # Activities
19345581 10.1016/j.bmcl.2009.03.069 ADMET 3
19345581 10.1016/j.bmcl.2009.03.069 Unchecked 2
19345581 10.1016/j.bmcl.2009.03.069 G-361 1
19345581 10.1016/j.bmcl.2009.03.069 NB1 1
19345581 10.1016/j.bmcl.2009.03.069 Hepatocyte 1
19345581 10.1016/j.bmcl.2009.03.069 Human immunodeficiency virus type 1 reverse transcriptase 1
19345581 10.1016/j.bmcl.2009.03.069 Human immunodeficiency virus 1
19345581 10.1016/j.bmcl.2009.03.069 GOTO 1
19345581 10.1016/j.bmcl.2009.03.069 SK-MEL-28 1
19345581 10.1016/j.bmcl.2009.03.069 KB 1
19345581 10.1016/j.bmcl.2009.03.069 K562 1
19345581 10.1016/j.bmcl.2009.03.069 U-937 1
19345581 10.1016/j.bmcl.2009.03.069 HL-60 1
19345581 10.1016/j.bmcl.2009.03.069 NON-PROTEIN TARGET 1
19345581 10.1016/j.bmcl.2009.03.069 NCI-H460 1
19345581 10.1016/j.bmcl.2009.03.069 SF-268 1
19345581 10.1016/j.bmcl.2009.03.069 SK-OV-3 1

Data from ChEMBL 36 via Core Engine