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Compound Detail

CHEMBL151317

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O=C1CCC(CCN2CC(N3CCSCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151317
Phase Preclinical
Structure Type MOL
InChI Key HUERSZSCUMQRFY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

518.5
MW (Da)
5.18
ALogP
4
HBA
0
HBD
26.8
PSA (Ų)
0.51
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33Cl2N3OS
MW 518.55
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.77

Activity Summary

Kd 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Kd 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Kd = 1.0 nM 9.0 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