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Compound Detail

CHEMBL1823841

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O=C(NC1CCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1823841
Phase Preclinical
Structure Type MOL
InChI Key QLCGDDRWUOCRBA-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.51
ALogP
5
HBA
1
HBD
84.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N5O2
MW 405.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.76

Activity Summary

IC50 3 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Shh Light II
CHEMBL3430862
 IC50 7.24 7.24 57.0 1
Protein smoothened
CHEMBL5971
 IC50 6.55 6.175 280.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 300.0 mL.min-1.g-1 Rattus norvegicus
Fu 0.005 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Shh Light II IC50 = 57.0 nM 7.24 Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly l... 21803580
Protein smoothened IC50 = 280.0 nM 6.55 Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in... 21803580
Protein smoothened IC50 = 1600.0 nM 5.8 Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 c... 21803580

Literature References

PubMed DOI Target Context # Activities
21803580 10.1016/j.bmcl.2011.07.031 Protein smoothened 2
21803580 10.1016/j.bmcl.2011.07.031 Shh Light II 1
21803580 10.1016/j.bmcl.2011.07.031 Liver microsomes 1
21803580 10.1016/j.bmcl.2011.07.031 Plasma 1

Data from ChEMBL 36 via Core Engine