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Compound Detail

CHEMBL4086990

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C[C@@H]1CN(c2ccc(N3Cc4c(cccc4-c4cccnc4)C3=O)cn2)C[C@H](C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086990
Phase Preclinical
Structure Type MOL
InChI Key QQMYLOXRXJROIM-CALCHBBNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.92
ALogP
5
HBA
0
HBD
58.6
PSA (Ų)
0.67
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 C24H24N4O2
MW 400.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.11 5.11 7692.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7692.0 nM 5.11 Inhibition of hedgehog signaling pathway in mouse NIH/3T3 cells measured after 2... 27810591

Literature References

PubMed DOI Target Context # Activities
27810591 10.1016/j.ejmech.2016.10.040 NIH3T3 1
27810591 10.1016/j.ejmech.2016.10.040 Unchecked 1

Data from ChEMBL 36 via Core Engine