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Compound Detail

CHEMBL11908

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O=C(O)c1cc2c3ccccc3nc-2c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11908
Phase Preclinical
Structure Type MOL
InChI Key AQDZTJDUYKBYKF-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

212.2
MW (Da)
2.37
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H8N2O2
MW 212.21
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.37

Activity Summary

IC50 8 meas. best 5.14
Ki 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2094107
 Ki 8.92 8.92 1.2 1
GABA-A receptor; anion channel
CHEMBL2094107
 IC50 5.14 5.14 7200.0 1
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 4.62 4.62 24000.0 1
COLO 205
CHEMBL614561
 IC50 4.3 4.3 49600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.15 4.135 70500.0 2
Unchecked
CHEMBL612545
 IC50 4.14 4.0933 72985.0 3
HL-60
CHEMBL383
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 1.2 nM 8.92 In vitro inhibition of [3H]flunitrazepam binding to GABA-A benzodiazepine recept... 1319492
GABA-A receptor; anion channel IC50 = 7200.0 nM 5.14 Concentration that inhibits specific [3H]flunitrazepam binding to benzodiazepine... 6300400
GABA-A receptor; anion channel Ki = 24000.0 nM 4.62 In vitro inhibition of [3H]diazepam binding to benzodiazepine receptor in rat ce... 6127411
COLO 205 IC50 = 49600.0 nM 4.3 Cytotoxicity against human COLO205 cells incubated for 48 hrs by MTT assay 26235951
NON-PROTEIN TARGET IC50 = 70500.0 nM 4.15 Cytotoxicity against human H460 cells incubated for 48 hrs by MTT assay 26235951
Unchecked IC50 = 72985.0 nM 4.14 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
HL-60 IC50 = 75000.0 nM 4.12 Cytotoxicity against human HL60 cells incubated for 48 hrs by MTT assay 26235951
NON-PROTEIN TARGET IC50 = 75000.0 nM 4.12 Cytotoxicity against human Hep3B cells incubated for 48 hrs by MTT assay 26235951
Unchecked IC50 = 77650.0 nM 4.11 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 92610.0 nM 4.03 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -

Literature References

PubMed DOI Target Context # Activities
26235951 10.1016/j.bmcl.2015.07.058 NON-PROTEIN TARGET 3
6127411 10.1021/jm00351a015 GABA-A receptor; anion channel 2
1319492 10.1021/jm00090a011 GABA-A receptor; anion channel 2
6300400 10.1021/jm00358a008 GABA-A receptor; anion channel 1
26235951 10.1016/j.bmcl.2015.07.058 HL-60 1
26235951 10.1016/j.bmcl.2015.07.058 A498 1
26235951 10.1016/j.bmcl.2015.07.058 COLO 205 1
26235951 10.1016/j.bmcl.2015.07.058 SK-OV-3 1
26235951 10.1016/j.bmcl.2015.07.058 Detroit 551 1

Data from ChEMBL 36 via Core Engine