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Compound Detail

CHEMBL121852

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Cc1cc(C)cc(C(=O)N2CC[C@H](NCCc3ccccc3)C[C@H]2Cc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121852
Phase Preclinical
Structure Type MOL
InChI Key LRRZHSQFXGWYEI-WUFINQPMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
5.35
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.55
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 C29H34N2O
MW 426.60
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 7.82 7.82 15.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 15.14 nM 7.82 Binding affinity was measured against the Tachykinin receptor 1 in bovine retina... 9733486

Literature References

PubMed DOI Target Context # Activities
9733486 10.1021/jm9700171 Substance-P receptor 1

Data from ChEMBL 36 via Core Engine