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Compound Detail

CHEMBL1684641

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CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1684641
Phase Preclinical
Structure Type MOL
InChI Key INVNRAVTMAIQQG-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

387.2
MW (Da)
3.88
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.79
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 C18H15BrN2O3
MW 387.23
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.86

Activity Summary

IC50 9 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Telomerase reverse transcriptase
CHEMBL2916
 IC50 5.21 5.21 6194.4 2
HEp-2
CHEMBL614735
 IC50 5.06 5.06 8720.0 1
IMR-32
CHEMBL614585
 IC50 5.0 5.0 9890.0 1
PC-3
CHEMBL390
 IC50 4.96 4.96 10980.0 1
OVCAR
CHEMBL614212
 IC50 4.95 4.95 11210.0 1
B16-F10
CHEMBL612656
 IC50 4.72 4.72 18930.0 1
SGC-7901
CHEMBL614909
 IC50 4.52 4.52 30090.0 1
Xanthine dehydrogenase/oxidase
CHEMBL3649
 IC50 4.18 4.18 66300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Telomerase reverse transcriptase IC50 = 6200.0 nM 5.21 Inhibition of telomerase in human SGC7901 cells by TRAP assay 23312949
Telomerase reverse transcriptase IC50 = 6194.41 nM 5.21 Inhibition of telomerase in human SGC7901 cells by TRAP assay 23312949
HEp-2 IC50 = 8720.0 nM 5.06 Cytotoxicity against Homo sapiens (human) Hep2 cells after 48 hr by SRB assay -
IMR-32 IC50 = 9890.0 nM 5.0 Cytotoxicity against Homo sapiens (human) IMR32 cells after 48 hr by SRB assay -
PC-3 IC50 = 10980.0 nM 4.96 Cytotoxicity against Homo sapiens (human) PC3 cells after 48 hr by SRB assay -
OVCAR IC50 = 11210.0 nM 4.95 Cytotoxicity against Homo sapiens (human) OVCAR cells after 48 hr by SRB assay -
B16-F10 IC50 = 18930.0 nM 4.72 Anticancer activity against mouse B16F10 cells assessed as cell survival measure... 23312949
SGC-7901 IC50 = 30090.0 nM 4.52 Anticancer activity against human SGC7901 cells assessed as cell survival measur... 23312949
Xanthine dehydrogenase/oxidase IC50 = 66300.0 nM 4.18 Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid producti... 21353569

Literature References

PubMed DOI Target Context # Activities
23312949 10.1016/j.bmcl.2012.12.010 Telomerase reverse transcriptase 2
21353569 10.1016/j.bmc.2011.01.058 Xanthine dehydrogenase/oxidase 1
- 10.1007/s00044-011-9824-9 HEp-2 1
- 10.1007/s00044-011-9824-9 IMR-32 1
- 10.1007/s00044-011-9824-9 OVCAR 1
- 10.1007/s00044-011-9824-9 PC-3 1
23312949 10.1016/j.bmcl.2012.12.010 SGC-7901 1
23312949 10.1016/j.bmcl.2012.12.010 B16-F10 1

Data from ChEMBL 36 via Core Engine