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Compound Detail

CHEMBL75289

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O=C(NCc1ccccc1)C(=O)c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL75289
Phase Preclinical
Structure Type MOL
InChI Key HWOWPGLTTSFLOQ-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
2.67
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.57
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 C17H14N2O2
MW 278.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.74

Activity Summary

Ki 7 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2093872
 Ki 6.92 6.92 120.2 1
GABA-A receptor; anion channel
CHEMBL2094107
 Ki 6.92 6.92 120.0 3
Unchecked
CHEMBL612545
 Ki 6.92 6.92 120.0 2
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095167
 Ki 6.46 6.46 346.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 120.0 nM 6.92 In vitro inhibition of [3H]- flunitrazepam binding to GABA-A benzodiazepine rece... 8978839
GABA-A receptor; anion channel Ki = 120.0 nM 6.92 Inhibition of [3H]-Ro- 15-1788 binding to GABA-A benzodiazepine receptor of bovi... 9748357
GABA-A receptor; anion channel Ki = 120.0 nM 6.92 Inhibition of [3H]- flumazenil binding to benzodiazepine receptor in bovine brai... 11428922
GABA-A receptor; anion channel Ki = 120.23 nM 6.92 The compound was tested for benzodiazepine receptor inverse agonist activity 10602702
Unchecked Ki = 120.0 nM 6.92 Displacement of [3H]flumazenil from benzodiazepine receptor in bovine brain memb... 17335185
Unchecked Ki = 120.0 nM 6.92 Displacement of [3H]flumazenil from Benzodiazepine receptor in bovine cerebral c... 19469479
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 346.0 nM 6.46 Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed i... 17335185

Literature References

PubMed DOI Target Context # Activities
8978839 10.1021/jm960240i GABA-A receptor; anion channel 4
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
17548194 10.1016/j.bmcl.2007.04.035 Leishmania donovani 1
19469479 10.1021/jm9001154 Unchecked 1
19842664 10.1021/jm900920x NON-PROTEIN TARGET 1
21524503 10.1016/j.ejmech.2011.03.065 Hepatocyte growth factor receptor 1
21524503 10.1016/j.ejmech.2011.03.065 Insulin-like growth factor 1 receptor 1
21524503 10.1016/j.ejmech.2011.03.065 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine