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Compound Detail

CHEMBL4280697

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CCC/N=C1\S/C(=C\c2ccc(C(=O)OC)c(Cl)c2)C(=O)N1c1ccccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280697
Phase Preclinical
Structure Type MOL
InChI Key HSBGPNRFYSJAEP-ZZSQQICMSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
5.32
ALogP
5
HBA
0
HBD
59.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN2O3S
MW 428.94
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 8.6 8.6 2.5 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 2.512 nM 8.6 Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by b... 30143424

Literature References

PubMed DOI Target Context # Activities
30143424 10.1016/j.bmcl.2018.07.044 No relevant target 2
30143424 10.1016/j.bmcl.2018.07.044 Sphingosine 1-phosphate receptor 1 1
30143424 10.1016/j.bmcl.2018.07.044 ADMET 1

Data from ChEMBL 36 via Core Engine