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Compound Detail

CHEMBL467510

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CC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467510
Phase Preclinical
Structure Type MOL
InChI Key HCPQFFJXXAUWBN-UHFFFAOYSA-M
Parent Compound CHEMBL1207973
Active Moiety CHEMBL1207973
5
Targets
10
Activities
3
Assay Types
30
PK Parameters
17
Publications
0
Known Names

Molecular Properties

381.9
MW (Da)
5.80
ALogP
3
HBA
1
HBD
59.4
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClNNaO3
MW 403.84
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.61

Activity Summary

IC50 5 meas. best 7.9
Ki 4 meas. best 8.6
EC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 Ki 8.6 8.6 2.5 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL5068
 IC50 7.9 7.9 12.6 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 IC50 7.8 7.8 15.8 3
Thromboxane A2 receptor
CHEMBL2069
 Ki 6.5 6.5 316.2 1
Thromboxane A2 receptor
CHEMBL2069
 IC50 5.8 5.8 1584.9 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 Ki 5.7 5.7 1995.3 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.4 5.4 3981.1 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 4.9 4.9 12589.2 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.9 mL.min-1.g-1 Homo sapiens
CL 8.0 mL.min-1.g-1 Macaca mulatta
CL 26.0 mL.min-1.kg-1 Macaca fascicularis
CL 11.0 mL.min-1.kg-1 Rattus norvegicus
CL 0.5 mL.min-1.g-1 Canis lupus familiaris
CL 0.7 mL.min-1.g-1 Rattus norvegicus
CL 0.6 mL.min-1.g-1 Mus musculus
F 34.0 % Macaca fascicularis
F 95.0 % Rattus norvegicus
Fu 19.2 nM Rattus norvegicus
Fu 4.4 nM Rattus norvegicus
Fu 33.9 nM Rattus norvegicus
Fu 129.5 nM Rattus norvegicus
Fu 8.3 nM Rattus norvegicus
Fu 26.3 nM Rattus norvegicus
Fu 38.5 nM Rattus norvegicus
Fu 7.8 nM Rattus norvegicus
Fu 3.4 nM Rattus norvegicus
Fu 2.3 nM Rattus norvegicus
Fu 77.1 nM Rattus norvegicus
Fu 16.7 nM Rattus norvegicus
Fu 10.7 nM Rattus norvegicus
Fu 4.7 nM Rattus norvegicus
Fu 15418.0 nM Rattus norvegicus
Fu 0.005 - Rattus norvegicus
Fu 0.0053 - Rattus norvegicus
Fu 8.2 nM Rattus norvegicus
Fu 27.6 nM Rattus norvegicus
Fu 5.7 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP1 subtype Ki = 2.512 nM 8.6 Displacement of [3H]PGE2 from EP1 receptor 19036582
Prostaglandin E2 receptor EP1 subtype IC50 = 12.6 nM 7.9 Binding affinity to rat EP1 receptor 19036582
Prostaglandin E2 receptor EP1 subtype IC50 = 15.85 nM 7.8 Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells 19332369
Prostaglandin E2 receptor EP1 subtype IC50 = 16.0 nM 7.8 Binding affinity to human EP1 receptor 19036582
Prostaglandin E2 receptor EP1 subtype IC50 = 15.85 nM 7.8 Binding affinity to EP1 receptor 19036582
Thromboxane A2 receptor Ki = 316.23 nM 6.5 Binding affinity to TP receptor 19036582
Thromboxane A2 receptor IC50 = 1584.89 nM 5.8 Activity at TP receptor by FLIPR method 19036582
Prostaglandin E2 receptor EP3 subtype Ki = 1995.26 nM 5.7 Activity at EP3 receptor by FLIPR method 19036582
Peroxisome proliferator-activated receptor gamma EC50 = 3981.07 nM 5.4 Activity at PPARgamma 19036582
Peroxisome proliferator-activated receptor gamma Ki = 12589.25 nM 4.9 Binding affinity to PPARgamma 19036582

Literature References

PubMed DOI Target Context # Activities
19036582 10.1016/j.bmcl.2008.11.032 Blood 24
19036582 10.1016/j.bmcl.2008.11.032 Brain 18
19036582 10.1016/j.bmcl.2008.11.032 ADMET 14
19036582 10.1016/j.bmcl.2008.11.032 No relevant target 9
19036582 10.1016/j.bmcl.2008.11.032 Rattus norvegicus 6
19036582 10.1016/j.bmcl.2008.11.032 Prostaglandin E2 receptor EP1 subtype 4
19036582 10.1016/j.bmcl.2008.11.032 Cynomolgus monkey 4
19036582 10.1016/j.bmcl.2008.11.032 Thromboxane A2 receptor 2
19036582 10.1016/j.bmcl.2008.11.032 Peroxisome proliferator-activated receptor alpha 2
19036582 10.1016/j.bmcl.2008.11.032 Peroxisome proliferator-activated receptor delta 2
19036582 10.1016/j.bmcl.2008.11.032 Peroxisome proliferator-activated receptor gamma 2
19036582 10.1016/j.bmcl.2008.11.032 Liver microsomes 2
19036582 10.1016/j.bmcl.2008.11.032 Prostaglandin F2-alpha receptor 1
19036582 10.1016/j.bmcl.2008.11.032 Unchecked 1
19036582 10.1016/j.bmcl.2008.11.032 Prostaglandin E2 receptor EP3 subtype 1
19036582 10.1016/j.bmcl.2008.11.032 Voltage-gated inwardly rectifying potassium channel KCNH2 1
19332369 10.1016/j.bmcl.2009.02.112 Prostaglandin E2 receptor EP1 subtype 1

Data from ChEMBL 36 via Core Engine