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Compound Detail

CHEMBL112203

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Basic Information

ChEMBL ID CHEMBL112203
Phase Preclinical
Structure Type MOL
InChI Key ZTHNRNOOZGJLRR-UHFFFAOYSA-N
6
Targets
10
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

123.1
MW (Da)
-0.20
ALogP
2
HBA
2
HBD
63.3
PSA (Ų)
0.51
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 C3H10NO2P
MW 123.09
Aromatic Rings 0
Heavy Atoms 7
NP-Likeness 0.47

Activity Summary

IC50 7 meas. best 8.62
EC50 2 meas. best 7.72
Ki 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-B receptor
CHEMBL2111463
 IC50 8.62 8.62 2.4 1
GABA B receptor
CHEMBL2111474
 IC50 8.52 8.395 3.0 2
Gamma-aminobutyric acid type B receptor subunit 1
CHEMBL2753
 IC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 Ki 7.82 7.82 15.0 1
Unchecked
CHEMBL612545
 EC50 7.72 7.66 19.0 2
Rattus norvegicus
CHEMBL376
 IC50 6.97 6.97 106.0 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 5.77 5.77 1700.0 1
Unchecked
CHEMBL612545
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-B receptor IC50 = 2.4 nM 8.62 Inhibition of [3H]-baclofen binding to Gamma-aminobutyric acid type B receptor o... 7650684
GABA B receptor IC50 = 3.0 nM 8.52 In vitro displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor s... -
Gamma-aminobutyric acid type B receptor subunit 1 IC50 = 5.0 nM 8.3 Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B recepto... 7650685
GABA B receptor IC50 = 5.4 nM 8.27 Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor o... 7650684
Unchecked Ki = 15.0 nM 7.82 Displacement of [3H]GABA from GABABreceptor in rat brain synaptic membranes 18578471
Unchecked EC50 = 19.0 nM 7.72 Agonist activity at human recombinant GABABreceptor expressed in CHO-K1 cells as... 18578471
Unchecked EC50 = 25.12 nM 7.6 Agonist activity against human GABAB receptor expressed in HEK cells assessed as... 21920749
Rattus norvegicus IC50 = 106.0 nM 6.97 The compound was tested for inhibition of release of [3H]GABA from rat cortical ... 7650684
GABA-A receptor; anion channel IC50 = 1700.0 nM 5.77 Inhibition of [3H]muscimol binding to GABA-A receptor of rat cortex 7650684
Unchecked IC50 = 60000.0 nM 4.22 The compound was tested for blockade of the monosynaptic reflexes in the hemisec... 7650684

Literature References

PubMed DOI Target Context # Activities
7650684 10.1021/jm00017a015 GABA-A receptor; anion channel 3
7650684 10.1021/jm00017a015 Unchecked 3
18578471 10.1021/jm701425k Unchecked 3
7650684 10.1021/jm00017a015 Rattus norvegicus 2
21920749 10.1016/j.bmcl.2011.08.006 Unchecked 1
7650684 10.1021/jm00017a015 GABA-B receptor 1
7650685 10.1021/jm00017a016 Rattus norvegicus 1
7650685 10.1021/jm00017a016 Gamma-aminobutyric acid type B receptor subunit 1 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 2 (5-HT2) receptor 1
7650684 10.1021/jm00017a015 Adrenergic receptor beta 1
7650684 10.1021/jm00017a015 Adrenergic receptor alpha-1 1
7650684 10.1021/jm00017a015 Muscarinic acetylcholine receptor 1
7650684 10.1021/jm00017a015 GABA B receptor 1

Data from ChEMBL 36 via Core Engine