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Compound Detail

CHEMBL468747

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COc1c(C(=O)C2=CN3C(=CN=C2)Nc2ccccc23)c(O)c(OC)c2occc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL468747
Phase Preclinical
Structure Type MOL
InChI Key FMMJFIFXAFGFCT-UHFFFAOYSA-N
16
Targets
16
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
4.04
ALogP
8
HBA
2
HBD
96.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N3O5
MW 403.39
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.69

Activity Summary

IC50 15 meas. best 10.59
EC50 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 10.59 10.59 0.0 1
KB
CHEMBL398
 IC50 10.59 10.59 0.0 1
SK-OV-3
CHEMBL614925
 IC50 10.59 10.59 0.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.56 10.56 0.0 1
SF-268
CHEMBL613977
 IC50 10.56 10.56 0.0 1
G-361
CHEMBL614036
 IC50 10.5 10.5 0.0 1
HL-60
CHEMBL383
 IC50 10.49 10.49 0.0 1
SK-MEL-28
CHEMBL614919
 IC50 10.49 10.49 0.0 1
GOTO
CHEMBL2366179
 IC50 10.48 10.48 0.0 1
NB1
CHEMBL2366284
 IC50 10.48 10.48 0.0 1
ADMET
CHEMBL612558
 IC50 10.48 10.48 0.0 1
U-937
CHEMBL612794
 IC50 10.48 10.48 0.0 1
K562
CHEMBL385
 IC50 10.47 10.47 0.0 1
Unchecked
CHEMBL612545
 IC50 6.35 6.35 444.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.03 5.03 9440.0 1
Human immunodeficiency virus
CHEMBL613758
 EC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 0.0255 nM 10.59 Cytotoxicity against human KB cells by MTT assay 19345581
SK-OV-3 IC50 = 0.0255 nM 10.59 Cytotoxicity against human SKOV3 cells by MTT assay 19345581
NCI-H460 IC50 = 0.0255 nM 10.59 Cytotoxicity against human NCI-H460 cells by MTT assay 19345581
SF-268 IC50 = 0.0277 nM 10.56 Cytotoxicity against human SF268 cells by MTT assay 19345581
NON-PROTEIN TARGET IC50 = 0.0277 nM 10.56 Cytotoxicity against human RKOp27 cells by MTT assay 19345581
G-361 IC50 = 0.0316 nM 10.5 Cytotoxicity against human G361 cells by MTT assay 19345581
HL-60 IC50 = 0.0325 nM 10.49 Cytotoxicity against human HL60 cells by MTT assay 19345581
SK-MEL-28 IC50 = 0.0321 nM 10.49 Cytotoxicity against human SK-MEL-28 cells by MTT assay 19345581
U-937 IC50 = 0.0333 nM 10.48 Cytotoxicity against human U937 cells by MTT assay 19345581
GOTO IC50 = 0.0329 nM 10.48 Cytotoxicity against human GOTO cells by MTT assay 19345581
ADMET IC50 = 0.0333 nM 10.48 Cytotoxicity against human WI38 cells by MTT assay 19345581
NB1 IC50 = 0.0333 nM 10.48 Cytotoxicity against human NB-1 cells by MTT assay 19345581
K562 IC50 = 0.0338 nM 10.47 Cytotoxicity against human K562 cells by MTT assay 19345581
Unchecked IC50 = 444.0 nM 6.35 Inhibition of HCV NS3/4A protease activity after 48 hrs by RT-PCR 19345581
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 9440.0 nM 5.03 Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by s... 19345581
Human immunodeficiency virus EC50 = 35000.0 nM 4.46 Antiviral activity against HIV infected in human CEM-SS cells assessed as inhibi... 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