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Compound Detail

CHEMBL1917584

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CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1917584
Phase Preclinical
Structure Type MOL
InChI Key QFQUBMNSUVCILE-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
11
PK Parameters
10
Publications
0
Known Names

Molecular Properties

406.9
MW (Da)
3.70
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.74
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 C20H19ClO5S
MW 406.89
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.19

Activity Summary

IC50 5 meas. best 8.15
Ki 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 Ki 8.7 8.7 2.0 1
Prostaglandin D2 receptor 2
CHEMBL2291
 Ki 8.62 8.62 2.4 1
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 8.15 7.58 7.0 3
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 6.76 6.76 172.0 1
Prostaglandin D2 receptor
CHEMBL4427
 Ki 5.8 5.8 1580.0 1
Prostaglandin D2 receptor
CHEMBL4427
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3685.0 ng.hr.mL-1 Mus musculus
AUC 3730.0 ng.hr.mL-1 Mus musculus
CL 16.67 mL.min-1.kg-1 Mus musculus
CL 10.0 mL.min-1.g-1 Homo sapiens
CL 10.0 mL.min-1.g-1 Rattus norvegicus
F 80.0 % Mus musculus
Fu 0.004 - Homo sapiens
Fu 0.004 - Rattus norvegicus
Fu 0.008 - Mus musculus
T1/2 1.7 hr Mus musculus
T1/2 3.9 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 Ki = 2.0 nM 8.7 Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells... 21916510
Prostaglandin D2 receptor 2 Ki = 2.4 nM 8.62 Displacement of [3H]PGD2 from mouse CRTH2 expressed in human HEK cells by liquid... 21916510
Prostaglandin D2 receptor 2 IC50 = 7.0 nM 8.15 Antagonist activity human CRTH2 expressed in chinese hamster CHO cells assessed ... 21916510
Prostaglandin D2 receptor 2 IC50 = 32.0 nM 7.5 Antagonist activity at human CRTH2 expressed in human CHO cells by cellular diel... 21916510
Prostaglandin D2 receptor 2 IC50 = 81.0 nM 7.09 Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2... 21916510
Aldo-keto reductase family 1 member B1 IC50 = 172.0 nM 6.76 Antagonist activity at AR 21916510
Prostaglandin D2 receptor Ki = 1580.0 nM 5.8 Binding affinity to DP1 21916510
Prostaglandin D2 receptor IC50 = 10000.0 nM 5.0 Antagonist activity at DP1 by cAMP functional assay 21916510

Literature References

PubMed DOI Target Context # Activities
21916510 10.1021/jm200866y Mus musculus 12
21916510 10.1021/jm200866y Prostaglandin D2 receptor 2 5
21916510 10.1021/jm200866y Plasma 3
21916510 10.1021/jm200866y Liver microsomes 2
21916510 10.1021/jm200866y No relevant target 2
21916510 10.1021/jm200866y Prostaglandin D2 receptor 2
21916510 10.1021/jm200866y Unchecked 2
21916510 10.1021/jm200866y Caco-2 1
21916510 10.1021/jm200866y Prostaglandin E2 receptor EP2 subtype 1
21916510 10.1021/jm200866y Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine