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Compound Detail

CHEMBL5847175

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COCCOc1cc(NC(=O)NN(CCO)c2cc(C(C)C)c3c(C)nn(C)c3n2)cc(Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5847175
Phase Preclinical
Structure Type MOL
InChI Key FLILCBQWUGACRQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

492.0
MW (Da)
3.01
ALogP
9
HBA
3
HBD
126.7
PSA (Ų)
0.22
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30ClN7O4
MW 491.98
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 2 IC50 = 160.0 nM 6.8 In Vitro Binding Assay: I. Master Stock SolutionUnless specified otherwise, the ... -

Data from ChEMBL 36 via Core Engine