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Compound Detail

CHEMBL3967100

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CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCc3cncs3)no2)cc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3967100
Phase Preclinical
Structure Type MOL
InChI Key DALBQDVGZBDVIO-QFIPXVFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
5.30
ALogP
8
HBA
1
HBD
96.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N5O2S
MW 457.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.40

Activity Summary

EC50 1 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 10.3 10.3 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.05 nM 10.3 Agonist activity at human S1P1 expressed in CRE-bla CHOK1 cells assessed as inhi... -

Data from ChEMBL 36 via Core Engine