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Compound Detail

CHEMBL422931

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FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422931
Phase Preclinical
Structure Type MOL
InChI Key GZAMCYJCPQMIHJ-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
5.56
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F6NO
MW 417.39
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.24

Activity Summary

IC50 8 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 9.02 9.0133 0.9 6
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 IC50 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 IC50 = 0.95 nM 9.02 Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 12067554
Substance-P receptor IC50 = 0.95 nM 9.02 Antagonistic activity against human Tachykinin receptor 1 7731011
Substance-P receptor IC50 = 0.95 nM 9.02 Binding affinity at human tachykinin receptor 1 by measuring its ability to disp... 9804702
Substance-P receptor IC50 = 0.955 nM 9.02 Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed... 9733486
Substance-P receptor IC50 = 1.0 nM 9.0 Inhibition of substance P binding to Tachykinin receptor 1 in Chinese hamster ov... 15481976
Sodium-dependent serotonin transporter IC50 = 1.0 nM 9.0 Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cel... 23477943
Substance-P receptor IC50 = 1.0 nM 9.0 Displacement of [125I]substance P from human recombinant NK1 receptor expressed ... 23477943
Unchecked IC50 = 2.0 nM 8.7 Binding affinity to gerbil NK1 receptor 23477943

Literature References

PubMed DOI Target Context # Activities
23477943 10.1016/j.bmc.2013.02.010 ADMET 12
23477943 10.1016/j.bmc.2013.02.010 Nucleic Acid 6
23477943 10.1016/j.bmc.2013.02.010 Gerbillinae 4
23477943 10.1016/j.bmc.2013.02.010 Unchecked 3
23477943 10.1016/j.bmc.2013.02.010 Sodium-dependent dopamine transporter 2
23477943 10.1016/j.bmc.2013.02.010 Sodium-dependent noradrenaline transporter 2
23477943 10.1016/j.bmc.2013.02.010 5-hydroxytryptamine receptor 2B 2
23477943 10.1016/j.bmc.2013.02.010 Substance-K receptor 1
23477943 10.1016/j.bmc.2013.02.010 Substance-P receptor 1
23477943 10.1016/j.bmc.2013.02.010 Histamine H1 receptor 1
23477943 10.1016/j.bmc.2013.02.010 Histamine H2 receptor 1
23477943 10.1016/j.bmc.2013.02.010 5-hydroxytryptamine receptor 1A 1
23477943 10.1016/j.bmc.2013.02.010 5-hydroxytryptamine receptor 1B 1
23477943 10.1016/j.bmc.2013.02.010 5-hydroxytryptamine receptor 2A 1
23477943 10.1016/j.bmc.2013.02.010 5-hydroxytryptamine receptor 2C 1
12067554 10.1016/s0960-894x(02)00249-4 Substance-P receptor 1
23477943 10.1016/j.bmc.2013.02.010 Neuromedin-K receptor 1
15481976 10.1021/jm0311487 Substance-P receptor 1
9733486 10.1021/jm9700171 Substance-P receptor 1
9804702 10.1021/jm980376b Substance-P receptor 1

Data from ChEMBL 36 via Core Engine