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Compound Detail

CHEMBL1933719

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Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCc2ccc(C(=O)O)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933719
Phase Preclinical
Structure Type MOL
InChI Key VTDHRWSAWWRCQP-HKBUGEINSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
3.84
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27NO4S
MW 413.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.34

Activity Summary

Ki 6 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 9.22 9.22 0.6 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 6.9 6.9 127.0 2
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 5.8 5.8 1600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype Ki = 0.6 nM 9.22 Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP4 subtype Ki = 0.6 nM 9.22 Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP2 subtype Ki = 127.0 nM 6.9 Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP2 subtype Ki = 127.0 nM 6.9 Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP3 subtype Ki = 1600.0 nM 5.8 Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP3 subtype Ki = 1600.0 nM 5.8 Displacement of [3H]-PGE2 from mouse EP3 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