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Compound Detail

CHEMBL22194

L-709210
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FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22194
Name L-709210
Phase Preclinical
Structure Type MOL
InChI Key NNQQINUYFDRYPI-SVBPBHIXSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

519.5
MW (Da)
7.54
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27F6NO
MW 519.53
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.04

Activity Summary

IC50 8 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 9.7 8.495 0.2 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 0.2 nM 9.7 Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykin... 7490729
Substance-P receptor IC50 = 0.2 nM 9.7 Antagonist activity at NK1 receptor (unknown origin) 24075145
Substance-P receptor IC50 = 1.3 nM 8.89 Tested for binding affinity by measuring displacement of [125I]SP from human NK-... -
Substance-P receptor IC50 = 1.288 nM 8.89 Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed... 9733486
Substance-P receptor IC50 = 1.3 nM 8.89 Inhibition of substance P binding to Tachykinin receptor 1 in Chinese hamster ov... 15481976
Substance-P receptor IC50 = 2.0 nM 8.7 Binding affinity towards wild type human Wild-type tachykinin receptor 1 express... -
Substance-P receptor IC50 = 194.98 nM 6.71 Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed... 9733486
Substance-P receptor IC50 = 330.0 nM 6.48 Binding affinity towards human mutant NK-1 receptor in which His-197 has been re... -

Literature References

PubMed DOI Target Context # Activities
7490729 10.1021/jm00024a007 Cavia porcellus 5
- 10.1016/0960-894X(95)00205-8 Substance-P receptor 2
9733486 10.1021/jm9700171 Substance-P receptor 2
7490729 10.1021/jm00024a007 Substance-P receptor 1
- 10.1016/S0960-894X(00)80046-3 Substance-P receptor 1
15481976 10.1021/jm0311487 Substance-P receptor 1
24075145 10.1016/j.bmc.2013.09.001 Substance-P receptor 1

Data from ChEMBL 36 via Core Engine