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Compound Detail

CHEMBL4877928

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Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc(-c2cnn(C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4877928
Phase Preclinical
Structure Type MOL
InChI Key FODKFQLREONTAR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

392.2
MW (Da)
3.64
ALogP
6
HBA
3
HBD
96.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15Cl2N7O
MW 392.25
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.14

Activity Summary

IC50 1 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 8.51 8.51 3.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 2 IC50 = 3.1 nM 8.51 Antagonist activity at recombinant human S1P2 receptor expressed in human CHO ce... 33939425

Literature References

PubMed DOI Target Context # Activities
33939425 10.1021/acs.jmedchem.1c00138 Sphingosine 1-phosphate receptor 2 3

Data from ChEMBL 36 via Core Engine