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Compound Detail

CHEMBL1929551

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

Basic Information

ChEMBL ID CHEMBL1929551
Phase Preclinical
Structure Type MOL
InChI Key SJTWUBFMJFGENT-HKBUGEINSA-N
5
Targets
5
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

407.6
MW (Da)
3.84
ALogP
4
HBA
2
HBD
60.8
PSA (Ų)
0.33
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 C21H29NO3S2
MW 407.60
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.02

Activity Summary

Ki 4 meas. best 9.3
EC50 1 meas. best 8.11

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 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL4086
 EC50 8.11 8.11 7.7 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 6.01 6.01 980.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 5.77 5.77 1700.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 5.55 5.55 2800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 29.9 ng.hr.mL-1 Rattus norvegicus
CL 61.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 8.342 nM Rattus norvegicus
F 9.8 % Rattus norvegicus

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... 22204740
Prostaglandin E2 receptor EP4 subtype EC50 = 7.7 nM 8.11 Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro... 22204740
Prostaglandin E2 receptor EP3 subtype Ki = 980.0 nM 6.01 Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... 22204740
Prostaglandin E2 receptor EP2 subtype Ki = 1700.0 nM 5.77 Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6... 22204740
Prostaglandin E2 receptor EP1 subtype Ki = 2800.0 nM 5.55 Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 2... 22204740

Literature References

PubMed DOI Target Context # Activities
22204740 10.1016/j.bmc.2011.12.009 Rattus norvegicus 6
22204740 10.1016/j.bmc.2011.12.009 Prostaglandin E2 receptor EP4 subtype 2
22204740 10.1016/j.bmc.2011.12.009 Prostaglandin E2 receptor EP1 subtype 1
22204740 10.1016/j.bmc.2011.12.009 Prostaglandin E2 receptor EP2 subtype 1
22204740 10.1016/j.bmc.2011.12.009 Prostaglandin E2 receptor EP3 subtype 1

Data from ChEMBL 36 via Core Engine