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Compound Detail

CHEMBL5904995

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CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2c(CCCO)nn(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5904995
Phase Preclinical
Structure Type MOL
InChI Key XQMDINHLDGZEMH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
3.87
ALogP
7
HBA
4
HBD
117.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23Cl2N7O2
MW 452.35
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 2 IC50 = 5.0 nM 8.3 In Vitro Binding Assay: I. Master Stock SolutionUnless specified otherwise, the ... -

Data from ChEMBL 36 via Core Engine