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Compound Detail

CHEMBL2368263

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CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CCN4C(=O)CNC4=O)cc32)C1

Basic Information

ChEMBL ID CHEMBL2368263
Phase Preclinical
Structure Type MOL
InChI Key IVCKFRGASBXHSD-HDJSIYSDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
2.07
ALogP
3
HBA
2
HBD
68.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N4O2
MW 340.43
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.67

Activity Summary

Kd 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
Kd 5.72 5.72 1905.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus Kd = 1905.46 nM 5.72 Relative binding affinity in rabbit saphenous vein functional assay compared to ... 11262079

Literature References

PubMed DOI Target Context # Activities
11262079 10.1021/jm000956k 5-hydroxytryptamine receptor 1B 1
11262079 10.1021/jm000956k 5-hydroxytryptamine receptor 1D 1
11262079 10.1021/jm000956k Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine