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Compound Detail

CHEMBL1778639

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CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1778639
Phase Preclinical
Structure Type MOL
InChI Key KDOSMMYSHYZFQE-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
13
PK Parameters
17
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.94
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17F3O5S
MW 402.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.29

Activity Summary

IC50 5 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 9.05 8.295 0.9 2
Prostaglandin D2 receptor 2
CHEMBL2291
 IC50 9.0 9.0 1.0 1
Prostaglandin D2 receptor 2
CHEMBL1075112
 IC50 8.89 8.89 1.3 1
Chemoattractant receptor-homologous molecule expressed on Th2 cells
CHEMBL1075058
 IC50 7.2 7.2 63.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 mL.min-1.g-1 Homo sapiens
CL 4.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 4.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 3.0 uL.min-1.(10^6cells)-1 Homo sapiens
CL 3.0 mL.min-1.g-1 Homo sapiens
F 46.0 % Canis lupus familiaris
F 42.0 % Rattus norvegicus
Fu 0.026 - Macaca fascicularis
Fu 0.03 - Canis lupus familiaris
Fu 0.056 - Rattus norvegicus
Fu 0.046 - Homo sapiens
T1/2 9.8 hr Canis lupus familiaris
T1/2 1.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 0.9 nM 9.05 Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay 21592791
Prostaglandin D2 receptor 2 IC50 = 1.0 nM 9.0 Binding affinity to mouse CRTh2 receptor 21592791
Prostaglandin D2 receptor 2 IC50 = 1.3 nM 8.89 Binding affinity to rat CRTh2 receptor 21592791
Prostaglandin D2 receptor 2 IC50 = 29.0 nM 7.54 Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as i... 21592791
Chemoattractant receptor-homologous molecule expressed on Th2 cells IC50 = 63.0 nM 7.2 Binding affinity to guinea pig CRTh2 receptor 21592791

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 ADMET 8
21592791 10.1016/j.bmcl.2011.04.101 Prostaglandin D2 receptor 2 5
21592791 10.1016/j.bmcl.2011.04.101 Plasma 4
21592791 10.1016/j.bmcl.2011.04.101 Unchecked 3
21592791 10.1016/j.bmcl.2011.04.101 Canis familiaris 2
- 10.6019/CHEMBL3301361 No relevant target 2
21592791 10.1016/j.bmcl.2011.04.101 Rattus norvegicus 2
21592791 10.1016/j.bmcl.2011.04.101 Cytochrome P450 3A4 1
21592791 10.1016/j.bmcl.2011.04.101 Cytochrome P450 1A2 1
21592791 10.1016/j.bmcl.2011.04.101 Cytochrome P450 2C9 1
21592791 10.1016/j.bmcl.2011.04.101 Liver microsomes 1
21592791 10.1016/j.bmcl.2011.04.101 Hepatocyte 1
21592791 10.1016/j.bmcl.2011.04.101 Mus musculus 1
21592791 10.1016/j.bmcl.2011.04.101 No relevant target 1
21592791 10.1016/j.bmcl.2011.04.101 Cytochrome P450 2C19 1
21592791 10.1016/j.bmcl.2011.04.101 Cytochrome P450 2D6 1
21592791 10.1016/j.bmcl.2011.04.101 Chemoattractant receptor-homologous molecule expressed on Th2 cells 1

Data from ChEMBL 36 via Core Engine