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Compound Detail

CHEMBL3127163

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O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127163
Phase Preclinical
Structure Type MOL
InChI Key JELFUQAHMVGHOB-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
4.87
ALogP
5
HBA
1
HBD
68.0
PSA (Ų)
0.54
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 C18H10F3N3O2S
MW 389.36
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.54

Activity Summary

IC50 6 meas. best 9.22
Ki 1 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 Ki 9.35 9.35 0.5 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 IC50 9.22 8.7633 0.6 3
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.26 5.26 5530.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.11 5.11 7860.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.08 5.08 8260.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3609.37 ng.hr.mL-1 Rattus norvegicus
AUC 9.27 microM/L.hr Rattus norvegicus
CL 192.0 mL.min-1.kg-1 Homo sapiens
CL 186.0 mL.min-1.kg-1 Rattus norvegicus
CL 186.0 mL.min-1.kg-1 Rattus norvegicus
CL 192.0 mL.min-1.kg-1 Homo sapiens
Cmax 5340.0 nM Rattus norvegicus
Cmax 5340.0 nM Rattus norvegicus
F 31.0 % Rattus norvegicus
F 31.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP1 subtype Ki = 0.45 nM 9.35 Binding affinity to human EP1 receptor 24508133
Prostaglandin E2 receptor EP1 subtype IC50 = 0.6 nM 9.22 Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced ... 24508133
Prostaglandin E2 receptor EP1 subtype IC50 = 0.6 nM 9.22 Antagonist activity at EP1 receptor (unknown origin) by reporter gene assay 29934246
Prostaglandin E2 receptor EP1 subtype IC50 = 14.0 nM 7.85 Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced ... 24508133
Cytochrome P450 1A2 IC50 = 5530.0 nM 5.26 Inhibition of CYP1A2 (unknown origin) 24508133
Cytochrome P450 2C9 IC50 = 7860.0 nM 5.11 Inhibition of CYP2C9 (unknown origin) 24508133
Cytochrome P450 2C19 IC50 = 8260.0 nM 5.08 Inhibition of CYP2C19 (unknown origin) 24508133

Literature References

PubMed DOI Target Context # Activities
24508133 10.1016/j.bmcl.2014.01.052 Rattus norvegicus 8
29934246 10.1016/j.bmcl.2018.06.022 Rattus norvegicus 4
24508133 10.1016/j.bmcl.2014.01.052 Prostaglandin E2 receptor EP1 subtype 3
24508133 10.1016/j.bmcl.2014.01.052 No relevant target 3
29934246 10.1016/j.bmcl.2018.06.022 ADMET 2
24508133 10.1016/j.bmcl.2014.01.052 Liver microsome 2
29934246 10.1016/j.bmcl.2018.06.022 Prostaglandin E2 receptor EP1 subtype 1
29934246 10.1016/j.bmcl.2018.06.022 Homo sapiens 1
24508133 10.1016/j.bmcl.2014.01.052 Prostaglandin E2 receptor EP2 subtype 1
24508133 10.1016/j.bmcl.2014.01.052 Prostaglandin E2 receptor EP3 subtype 1
24508133 10.1016/j.bmcl.2014.01.052 Prostaglandin E2 receptor EP4 subtype 1
24508133 10.1016/j.bmcl.2014.01.052 Albumin 1
24508133 10.1016/j.bmcl.2014.01.052 MDCK 1
24508133 10.1016/j.bmcl.2014.01.052 Cytochrome P450 1A2 1
24508133 10.1016/j.bmcl.2014.01.052 Cytochrome P450 2C9 1
24508133 10.1016/j.bmcl.2014.01.052 Cytochrome P450 2C19 1
24508133 10.1016/j.bmcl.2014.01.052 Cytochrome P450 2D6 1
24508133 10.1016/j.bmcl.2014.01.052 Cytochrome P450 3A4 1
24508133 10.1016/j.bmcl.2014.01.052 Salmonella typhimurium 1
24508133 10.1016/j.bmcl.2014.01.052 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine