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Compound Detail

CHEMBL1933724

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CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933724
Phase Preclinical
Structure Type MOL
InChI Key MLTFVBYSLWBJNK-AJKRIUKHSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

398.6
MW (Da)
3.42
ALogP
6
HBA
2
HBD
90.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N2O4S2
MW 398.55
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.20

Activity Summary

Ki 8 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 9.3 9.3 0.5 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 8.52 8.52 3.0 2
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 7.82 7.82 15.0 2
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 5.47 5.47 3400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype Ki = 0.5 nM 9.3 Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP4 subtype Ki = 0.5 nM 9.3 Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP2 subtype Ki = 3.0 nM 8.52 Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP2 subtype Ki = 3.0 nM 8.52 Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP3 subtype Ki = 15.0 nM 7.82 Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP3 subtype Ki = 15.0 nM 7.82 Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP1 subtype Ki = 3400.0 nM 5.47 Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 2... 22119471
Prostaglandin E2 receptor EP1 subtype Ki = 3400.0 nM 5.47 Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 6... 22386979

Literature References

PubMed DOI Target Context # Activities
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP1 subtype 1
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP2 subtype 1
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP3 subtype 1
22119471 10.1016/j.bmcl.2011.10.109 Prostaglandin E2 receptor EP4 subtype 1
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP1 subtype 1
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP2 subtype 1
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP3 subtype 1
22386979 10.1016/j.bmc.2012.02.018 Prostaglandin E2 receptor EP4 subtype 1

Data from ChEMBL 36 via Core Engine