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Compound Detail

CHEMBL52330

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O=c1[nH]nc(CN2CCO[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccccc2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52330
Phase Preclinical
Structure Type MOL
InChI Key OYKIXMQKLMUJEK-RBUKOAKNSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

502.4
MW (Da)
4.25
ALogP
5
HBA
2
HBD
83.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F6N4O3
MW 502.42
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.82

Activity Summary

IC50 9 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 10.05 10.05 0.1 5
Substance-K receptor
CHEMBL2327
 IC50 8.15 8.15 7.0 1
Neuromedin-K receptor
CHEMBL4429
 IC50 6.82 6.82 150.0 1
Unchecked
CHEMBL612545
 IC50 4.96 4.94 11000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 0.09 nM 10.05 Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed... 9804700
Substance-P receptor IC50 = 0.09 nM 10.05 Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in ... 8627597
Substance-P receptor IC50 = 0.09 nM 10.05 Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells 16824752
Substance-P receptor IC50 = 0.09 nM 10.05 Inhibition of NK1 receptor 18570365
Substance-P receptor IC50 = 0.09 nM 10.05 Displacement of [125I]-labeled SP from human NK-1 receptor expressed in CHO cell... 34213340
Substance-K receptor IC50 = 7.0 nM 8.15 Displacement of [125I]-labeled SP from the human Tachykinin receptor 2 expressed... 8627597
Neuromedin-K receptor IC50 = 150.0 nM 6.82 Displacement of [125I]-labeled SP from the human Tachykinin receptor 3 expressed... 8627597
Unchecked IC50 = 11000.0 nM 4.96 Inhibition of [3H]diltiazem binding to L-type [Ca2+] channel in rabbit skeletal ... 8627597
Unchecked IC50 = 12000.0 nM 4.92 Inhibition of Calcium channel (unknown origin) 34213340

Literature References

PubMed DOI Target Context # Activities
9804700 10.1021/jm980299k Gerbillinae 3
9804700 10.1021/jm980299k Cavia porcellus 2
16824752 10.1016/j.bmcl.2006.06.035 No relevant target 2
8627597 10.1021/jm950654w Substance-P receptor 1
8627597 10.1021/jm950654w Unchecked 1
8627597 10.1021/jm950654w Cavia porcellus 1
8627597 10.1021/jm950654w Substance-K receptor 1
8627597 10.1021/jm950654w Neuromedin-K receptor 1
8627597 10.1021/jm950654w ADMET 1
9804700 10.1021/jm980299k Substance-P receptor 1
16824752 10.1016/j.bmcl.2006.06.035 Substance-P receptor 1
18570365 10.1021/jm800219f Substance-P receptor 1
18570365 10.1021/jm800219f Cavia porcellus 1
18570365 10.1021/jm800219f Meriones unguiculatus 1
34213340 10.1021/acs.jmedchem.1c00790 Substance-P receptor 1
34213340 10.1021/acs.jmedchem.1c00790 No relevant target 1
34213340 10.1021/acs.jmedchem.1c00790 Unchecked 1
34213340 10.1021/acs.jmedchem.1c00790 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine