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Compound Detail

CHEMBL2036318

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Cc1ccc(-c2cccc(C[C@H](O)/C=C/[C@H]3CCC(=O)N3CCSc3nc(C(=O)O)cs3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036318
Phase Preclinical
Structure Type MOL
InChI Key PJFILWNETZMJRD-RBJONROZSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

508.7
MW (Da)
5.06
ALogP
6
HBA
2
HBD
90.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2O4S2
MW 508.67
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.47

Activity Summary

Ki 3 meas. best 9.37
EC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 9.37 9.37 0.4 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 8.7 8.7 2.0 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL4086
 EC50 7.82 7.82 15.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL4909
 EC50 6.42 6.42 380.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 5.21 5.21 6100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype Ki = 0.43 nM 9.37 Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60... 22546206
Prostaglandin E2 receptor EP2 subtype Ki = 2.0 nM 8.7 Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60... 22546206
Prostaglandin E2 receptor EP4 subtype EC50 = 15.0 nM 7.82 Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro... 22546206
Prostaglandin E2 receptor EP2 subtype EC50 = 380.0 nM 6.42 Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP pro... 22546206
Prostaglandin E2 receptor EP1 subtype Ki = 6100.0 nM 5.21 Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20... 22546206

Literature References

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

Data from ChEMBL 36 via Core Engine