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Compound Detail

CHEMBL149690

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Cc1ccccc1CN1CC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CCC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149690
Phase Preclinical
Structure Type MOL
InChI Key IUTJVYXENVBOEH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

516.5
MW (Da)
4.77
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.53
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 C28H35Cl2N3O2
MW 516.51
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.73

Activity Summary

Kd 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Kd 9.3 9.3 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Kd = 0.5012 nM 9.3 Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary arter... 12431064

Literature References

PubMed DOI Target Context # Activities
12431064 10.1021/jm0209331 Substance-P receptor 1

Data from ChEMBL 36 via Core Engine