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Compound Detail

CHEMBL1098230

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CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098230
Phase Preclinical
Structure Type MOL
InChI Key PQPVHIHIJVIEQG-UHFFFAOYSA-N
6
Targets
16
Activities
3
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

260.4
MW (Da)
4.04
ALogP
2
HBA
1
HBD
28.7
PSA (Ų)
0.84
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 C15H20N2S
MW 260.41
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.23

Activity Summary

IC50 8 meas. best 8.07
Ki 5 meas. best 9.77
EC50 3 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.77 9.5033 0.2 3
Histamine H3 receptor
CHEMBL264
 EC50 9.12 9.12 0.8 3
Histamine H4 receptor
CHEMBL3759
 Ki 8.96 8.96 1.1 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 8.07 8.07 8.5 2
Cytochrome P450 3A4
CHEMBL340
 IC50 6.33 6.33 470.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 6.17 6.17 680.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.17 6.17 680.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 0.99 - Rattus norvegicus
CL 46.67 mL.min-1.kg-1 Rattus norvegicus
F 53.5 % Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.17 nM 9.77 Displacement of [3H[N-alpha-methylhistamine form human recombinant histamine H3 ... 20384344
Histamine H3 receptor Ki = 0.43 nM 9.37 Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine ... 20541426
Histamine H3 receptor Ki = 0.43 nM 9.37 Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor e... 20690643
Histamine H3 receptor EC50 = 0.75 nM 9.12 Agonist activity at human recombinant histamine H3 receptor expressed in CHO cel... 20384344
Histamine H3 receptor EC50 = 0.75 nM 9.12 Agonist activity at human recombinant histamine H3 receptor expressed in CHO-K1 ... 20541426
Histamine H3 receptor EC50 = 0.75 nM 9.12 Agonist activity at human histamine H3 receptor expressed in CHO cells assessed ... 20690643
Histamine H4 receptor Ki = 1.1 nM 8.96 Inhibition of human recombinant histamine H4 receptor expressed in CHO cells 20384344
Histamine H4 receptor Ki = 1.1 nM 8.96 Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO-... 20541426
Cytochrome P450 2C19 IC50 = 8.5 nM 8.07 Inhibition of human CYP2C19 expressed in insect cell microsome after 30 mins by ... 20384344
Cytochrome P450 2C19 IC50 = 8.5 nM 8.07 Inhibition of CYP2C19 20690643
Cytochrome P450 3A4 IC50 = 470.0 nM 6.33 Inhibition of human CYP3A4 expressed in insect cell microsome after 30 mins by f... 20384344
Cytochrome P450 3A4 IC50 = 470.0 nM 6.33 Inhibition of CYP3A4 20690643
Cytochrome P450 1A2 IC50 = 680.0 nM 6.17 Inhibition of human CYP1A2 expressed in insect cell microsome after 15 mins by f... 20384344
Cytochrome P450 2D6 IC50 = 680.0 nM 6.17 Inhibition of human CYP2D6 expressed in insect cell microsome after 30 mins by f... 20384344
Cytochrome P450 1A2 IC50 = 680.0 nM 6.17 Inhibition of CYP1A2 20690643
Cytochrome P450 2D6 IC50 = 680.0 nM 6.17 Inhibition of CYP2D6 20690643

Literature References

PubMed DOI Target Context # Activities
20384344 10.1021/jm901890s Mus musculus 5
20384344 10.1021/jm901890s Rattus norvegicus 5
20541426 10.1016/j.bmc.2010.04.052 Histamine H3 receptor 4
20384344 10.1021/jm901890s Histamine H3 receptor 3
20690643 10.1021/jm100643t Histamine H3 receptor 3
20384344 10.1021/jm901890s ADMET 2
20384344 10.1021/jm901890s Unchecked 2
20384344 10.1021/jm901890s Histamine H4 receptor 1
20384344 10.1021/jm901890s Beta-1 adrenergic receptor 1
20384344 10.1021/jm901890s Beta-2 adrenergic receptor 1
20384344 10.1021/jm901890s Muscarinic acetylcholine receptor M1 1
20384344 10.1021/jm901890s Muscarinic acetylcholine receptor M3 1
20384344 10.1021/jm901890s 5-hydroxytryptamine receptor 1A 1
20384344 10.1021/jm901890s 5-hydroxytryptamine receptor 2A 1
20384344 10.1021/jm901890s 5-hydroxytryptamine receptor 3A 1
20384344 10.1021/jm901890s D(1A) dopamine receptor 1
20690643 10.1021/jm100643t Cytochrome P450 3A4 1
20384344 10.1021/jm901890s D(3) dopamine receptor 1
20384344 10.1021/jm901890s Cytochrome P450 1A2 1
20384344 10.1021/jm901890s Histamine H2 receptor 1

Data from ChEMBL 36 via Core Engine