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Compound Detail

CHEMBL345309

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NC1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL345309
Phase Preclinical
Structure Type MOL
InChI Key XKOSPMBTYLWIKX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
3.76
ALogP
4
HBA
1
HBD
52.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36Cl2N4O
MW 479.50
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.55

Activity Summary

Kd 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Kd 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Kd = 1.995 nM 8.7 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
12431064 10.1021/jm0209331 Homo sapiens 1

Data from ChEMBL 36 via Core Engine