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Compound Detail

CHEMBL75307

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O=C(NCc1ccccc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL75307
Phase Preclinical
Structure Type MOL
InChI Key JYXHNHBKWZQGLB-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

323.3
MW (Da)
2.58
ALogP
4
HBA
2
HBD
105.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13N3O4
MW 323.31
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.19

Activity Summary

Ki 8 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095167
 Ki 7.19 7.19 65.0 1
GABA-A receptor; anion channel
CHEMBL2093872
 Ki 6.93 6.93 117.5 1
GABA-A receptor; anion channel
CHEMBL2094107
 Ki 6.93 6.93 117.0 3
Translocator protein
CHEMBL2419
 Ki 6.93 6.93 117.0 1
Unchecked
CHEMBL612545
 Ki 6.93 6.93 117.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 65.0 nM 7.19 Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed i... 17335185
GABA-A receptor; anion channel Ki = 117.0 nM 6.93 In vitro inhibition of [3H]- flunitrazepam binding to GABA-A benzodiazepine rece... 8978839
GABA-A receptor; anion channel Ki = 117.0 nM 6.93 Inhibition of [3H]-Ro- 15-1788 binding to GABA-A benzodiazepine receptor of bovi... 9748357
GABA-A receptor; anion channel Ki = 117.0 nM 6.93 Inhibition of [3H]- flumazenil binding to benzodiazepine receptor in bovine brai... 11428922
GABA-A receptor; anion channel Ki = 117.49 nM 6.93 The compound was tested for benzodiazepine receptor inverse agonist activity 10602702
Unchecked Ki = 117.0 nM 6.93 Displacement of [3H]flumazenil from benzodiazepine receptor in bovine brain memb... 17335185
Unchecked Ki = 117.0 nM 6.93 Displacement of [3H]flumazenil from Benzodiazepine receptor in bovine cerebral c... 19469479
Translocator protein Ki = 117.0 nM 6.93 Binding affinity to bovine brain membrane BzR assessed as inhibition constant 33764065

Literature References

PubMed DOI Target Context # Activities
8978839 10.1021/jm960240i GABA-A receptor; anion channel 3
9748357 10.1021/jm9800301 GABA-A receptor; anion channel 1
11428922 10.1021/jm010827j GABA-A receptor; anion channel 1
10602702 10.1021/jm9910728 GABA-A receptor; anion channel 1
17335185 10.1021/jm0607707 Unchecked 1
17335185 10.1021/jm0607707 GABA-A receptor; alpha-1/beta-2/gamma-2 1
17335185 10.1021/jm0607707 GABA A receptor alpha-2/beta-2/gamma-2 1
17335185 10.1021/jm0607707 GABA A receptor alpha-5/beta-3/gamma-2 1
19469479 10.1021/jm9001154 Unchecked 1
33764065 10.1021/acs.jmedchem.0c01808 Translocator protein 1
33764065 10.1021/acs.jmedchem.0c01808 GABA-A receptor; alpha-1/beta-2/gamma-2 1
33764065 10.1021/acs.jmedchem.0c01808 GABA A receptor alpha-2/beta-2/gamma-2 1
33764065 10.1021/acs.jmedchem.0c01808 GABA-A receptor; alpha-5/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine