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Compound Detail

CHEMBL234940

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O=C(O)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL234940
Phase Preclinical
Structure Type MOL
InChI Key PFODPHDNBFSMOX-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

441.9
MW (Da)
6.39
ALogP
3
HBA
1
HBD
59.4
PSA (Ų)
0.48
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 C24H18ClF2NO3
MW 441.86
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.94

Activity Summary

IC50 7 meas. best 8.6
Kd 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 Kd 9.1 9.1 0.8 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 IC50 8.6 8.6 2.5 3
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.85 4.725 14000.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.21 4.21 62000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.05 4.05 89000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.9 mL.min-1.kg-1 Rattus norvegicus
CL 7.0 mL.min-1.kg-1 Rattus norvegicus
F 54.0 % Rattus norvegicus
F 53.0 % Canis lupus familiaris
T1/2 2.2 hr Rattus norvegicus
T1/2 2.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP1 subtype Kd = 0.7943 nM 9.1 Antagonist activity at human EP1 receptor 17084082
Prostaglandin E2 receptor EP1 subtype IC50 = 2.512 nM 8.6 Inhibition of human EP1 receptor 17084082
Prostaglandin E2 receptor EP1 subtype IC50 = 2.512 nM 8.6 Displacement of [3H]PGE2 from EP1 receptor 18262416
Prostaglandin E2 receptor EP1 subtype IC50 = 2.512 nM 8.6 Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells 19332369
Cytochrome P450 2C9 IC50 = 14000.0 nM 4.85 Inhibition of human CYP2C9 17084082
Cytochrome P450 2C9 IC50 = 25000.0 nM 4.6 Inhibition of CYP2C9 19036582
Cytochrome P450 2C19 IC50 = 62000.0 nM 4.21 Inhibition of CYP2C19 19036582
Cytochrome P450 3A4 IC50 = 89000.0 nM 4.05 Inhibition of CYP3A4 19036582

Literature References

PubMed DOI Target Context # Activities
17084082 10.1016/j.bmcl.2006.10.041 Rattus norvegicus 5
17084082 10.1016/j.bmcl.2006.10.041 Unchecked 3
17084082 10.1016/j.bmcl.2006.10.041 Canis familiaris 2
17084082 10.1016/j.bmcl.2006.10.041 Prostaglandin E2 receptor EP1 subtype 2
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5308504 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5303304 U2OS 1
- 10.6019/CHEMBL5303304 HEK-293T 1
19036582 10.1016/j.bmcl.2008.11.032 Cytochrome P450 1A2 1
19036582 10.1016/j.bmcl.2008.11.032 Cytochrome P450 2C19 1
19036582 10.1016/j.bmcl.2008.11.032 Cytochrome P450 2C9 1
19036582 10.1016/j.bmcl.2008.11.032 Cytochrome P450 2D6 1
19036582 10.1016/j.bmcl.2008.11.032 Cytochrome P450 3A4 1
19036582 10.1016/j.bmcl.2008.11.032 Rattus norvegicus 1
19332369 10.1016/j.bmcl.2009.02.112 Unchecked 1
19332369 10.1016/j.bmcl.2009.02.112 Prostaglandin E2 receptor EP1 subtype 1
18262416 10.1016/j.bmcl.2008.01.071 No relevant target 1
18262416 10.1016/j.bmcl.2008.01.071 Prostaglandin E2 receptor EP1 subtype 1
17084082 10.1016/j.bmcl.2006.10.041 No relevant target 1
17084082 10.1016/j.bmcl.2006.10.041 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine