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Compound Detail

CHEMBL2043434

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COc1ccc(NC(=O)N[C@@H]2CCN(C)[C@@H](c3nc4ccccc4[nH]3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043434
Phase Preclinical
Structure Type MOL
InChI Key WAMGMBQXLMDUCU-DNVCBOLYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.53
ALogP
4
HBA
3
HBD
82.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O2
MW 379.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein smoothened
CHEMBL6080
 IC50 7.46 7.46 35.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.0239 mL.min-1.kg-1 Homo sapiens
CL 0.0179 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein smoothened IC50 = 35.0 nM 7.46 Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed ... 24900436

Literature References

PubMed DOI Target Context # Activities
24900436 10.1021/ml2002423 Protein smoothened 2
24900436 10.1021/ml2002423 Liver microsomes 2

Data from ChEMBL 36 via Core Engine