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Compound Detail

CHEMBL1933717

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Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933717
Phase Preclinical
Structure Type MOL
InChI Key LAZVUQALSSIGQJ-HKBUGEINSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
3.04
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.45
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 C21H29NO4S
MW 391.53
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.09

Activity Summary

Ki 6 meas. best 8.74
EC50 1 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 8.74 8.74 1.8 3
Prostaglandin E2 receptor EP4 subtype
CHEMBL4086
 EC50 8.24 8.24 5.7 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 5.24 5.24 5800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype Ki = 1.8 nM 8.74 Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP4 subtype Ki = 1.8 nM 8.74 Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP4 subtype Ki = 1.8 nM 8.74 Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60... 22546206
Prostaglandin E2 receptor EP4 subtype EC50 = 5.7 nM 8.24 Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro... 22546206
Prostaglandin E2 receptor EP3 subtype Ki = 5800.0 nM 5.24 Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... 22119471
Prostaglandin E2 receptor EP3 subtype Ki = 5800.0 nM 5.24 Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... 22386979
Prostaglandin E2 receptor EP3 subtype Ki = 5800.0 nM 5.24 Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60... 22546206

Literature References

PubMed DOI Target Context # Activities
22546206 10.1016/j.bmc.2012.04.008 Prostaglandin E2 receptor EP4 subtype 2
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
22546206 10.1016/j.bmc.2012.04.008 Prostaglandin E2 receptor EP1 subtype 1
22546206 10.1016/j.bmc.2012.04.008 Prostaglandin E2 receptor EP2 subtype 1
22546206 10.1016/j.bmc.2012.04.008 Prostaglandin E2 receptor EP3 subtype 1

Data from ChEMBL 36 via Core Engine