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Compound Detail

CHEMBL5895138

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Cc1sc(NC(=O)NN(CCO)c2cc(C(C)C)c3c(C)nn(C)c3n2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5895138
Phase Preclinical
Structure Type MOL
InChI Key XGPKKQMUFRNXGS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

437.0
MW (Da)
3.96
ALogP
7
HBA
3
HBD
95.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25ClN6O2S
MW 436.97
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.46

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 2 IC50 = 360.0 nM 6.44 In Vitro Binding Assay: I. Master Stock SolutionUnless specified otherwise, the ... -

Data from ChEMBL 36 via Core Engine