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Compound Detail

CHEMBL112710

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Basic Information

ChEMBL ID CHEMBL112710
Phase Preclinical
Structure Type MOL
InChI Key NHVRIDDXGZPJTJ-UHFFFAOYSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

137.1
MW (Da)
0.24
ALogP
2
HBA
2
HBD
63.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C4H12NO2P
MW 137.12
Aromatic Rings 0
Heavy Atoms 8
NP-Likeness 0.82

Activity Summary

IC50 6 meas. best 10.8
EC50 3 meas. best 7.4
Ki 1 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA B receptor
CHEMBL2111474
 IC50 10.8 9.9 0.0 2
GABA-B receptor
CHEMBL2111463
 IC50 8.18 8.18 6.6 1
Gamma-aminobutyric acid type B receptor subunit 1
CHEMBL2753
 IC50 7.8 7.8 16.0 1
Unchecked
CHEMBL612545
 Ki 7.48 7.48 33.0 1
Unchecked
CHEMBL612545
 EC50 7.4 7.395 39.8 2
Unchecked
CHEMBL612545
 IC50 7.3 7.3 50.0 1
GABA-B receptor
CHEMBL2111463
 EC50 6.7 6.7 200.0 1
Rattus norvegicus
CHEMBL376
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA B receptor IC50 = 0.016 nM 10.8 Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor o... 7650684
GABA B receptor IC50 = 1.0 nM 9.0 In vitro displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor s... -
GABA-B receptor IC50 = 6.6 nM 8.18 Inhibition of [3H]-baclofen binding to Gamma-aminobutyric acid type B receptor o... 7650684
Gamma-aminobutyric acid type B receptor subunit 1 IC50 = 16.0 nM 7.8 Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B recepto... 7650685
Unchecked Ki = 33.0 nM 7.48 Displacement of [3H]GABA from GABABreceptor in rat brain synaptic membranes 18578471
Unchecked EC50 = 39.81 nM 7.4 Agonist activity against human GABAB receptor expressed in HEK cells assessed as... 21920749
Unchecked EC50 = 41.0 nM 7.39 Agonist activity at human recombinant GABABreceptor expressed in CHO-K1 cells as... 18578471
Unchecked IC50 = 50.0 nM 7.3 The compound was tested for blockade of the monosynaptic reflexes in the hemisec... 7650684
GABA-B receptor EC50 = 200.0 nM 6.7 Inhibition of mammalian Gamma-aminobutyric acid type B receptor (potent agonist) -
Rattus norvegicus IC50 = 450.0 nM 6.35 The compound was tested for inhibition of release of [3H]GABA from rat cortical ... 7650684

Literature References

PubMed DOI Target Context # Activities
7650684 10.1021/jm00017a015 GABA-A receptor; anion channel 3
18578471 10.1021/jm701425k Unchecked 3
7650684 10.1021/jm00017a015 Rattus norvegicus 3
7650684 10.1021/jm00017a015 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
7650684 10.1021/jm00017a015 GABA-B receptor 1
7650684 10.1021/jm00017a015 GABA B receptor 1
- 10.1016/0960-894X(96)00364-2 GABA-C receptor 1
- 10.1016/0960-894X(96)00364-2 GABA-B receptor 1
- 10.1016/0960-894X(96)00364-2 GABA-A receptor; anion channel 1
- 10.1016/S0960-894X(01)81218-X GABA B receptor 1
7650684 10.1021/jm00017a015 Substance-P receptor 1
7650684 10.1021/jm00017a015 Mu-type opioid receptor 1
7650684 10.1021/jm00017a015 Adenosine receptor A1 1
7650684 10.1021/jm00017a015 Histamine H1 receptor 1
7650684 10.1021/jm00017a015 Serotonin 3 (5-HT3) receptor 1
7650684 10.1021/jm00017a015 Serotonin 2 (5-HT2) receptor 1
7650684 10.1021/jm00017a015 Adrenergic receptor beta 1
7650684 10.1021/jm00017a015 Adrenergic receptor alpha-2 1
7650684 10.1021/jm00017a015 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine