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Compound Detail

CHEMBL107172

7-METHYL-8-OXO-5-P-TOLYL-7,8-DIHYDRO-[1,7]NAPHTHYRIDINE-6-CARBOXYLIC ACID (3,5-BIS-TRIFLUOROMETHYL-BENZYL)-METHYL-AMIDE (STRUCTURAL MIX)
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Cc1ccc(-c2c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c3ncccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107172
Name 7-METHYL-8-OXO-5-P-TOLYL-7,8-DIHYDRO-[1,7]NAPHTHYRIDINE-6-CARBOXYLIC ACID (3,5-BIS-TRIFLUOROMETHYL-BENZYL)-METHYL-AMIDE (STRUCTURAL MIX)
Phase Preclinical
Structure Type MOL
InChI Key GIAQQXUCTFYCHO-UHFFFAOYSA-N
1
Targets
13
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

533.5
MW (Da)
6.22
ALogP
4
HBA
0
HBD
55.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21F6N3O2
MW 533.47
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.09

Activity Summary

IC50 13 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 9.62 9.0923 0.2 13

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 0.24 nM 9.62 Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP bi... 10508446
Substance-P receptor IC50 = 0.24 nM 9.62 Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [1... 9784098
Substance-P receptor IC50 = 0.24 nM 9.62 Antagonist activity at NK1 receptor 18829330
Substance-P receptor IC50 = 0.34 nM 9.47 Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP bi... 10508446
Substance-P receptor IC50 = 0.34 nM 9.47 Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM... 7543579
Substance-P receptor IC50 = 0.34 nM 9.47 Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [1... 9784098
Substance-P receptor IC50 = 0.34 nM 9.47 Antagonist activity at NK1 receptor 18829330
Substance-P receptor IC50 = 1.4 nM 8.85 Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP bi... 10508446
Substance-P receptor IC50 = 1.4 nM 8.85 Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [1... 9784098
Substance-P receptor IC50 = 1.4 nM 8.85 Antagonist activity at NK1 receptor 18829330
Substance-P receptor IC50 = 4.2 nM 8.38 Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP bi... 10508446
Substance-P receptor IC50 = 4.2 nM 8.38 Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [1... 9784098
Substance-P receptor IC50 = 7.0 nM 8.15 Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM... 7543579

Literature References

PubMed DOI Target Context # Activities
10508446 10.1021/jm990220r Cavia porcellus 11
9784098 10.1021/jm980042m Cavia porcellus 5
10508446 10.1021/jm990220r Substance-P receptor 4
9784098 10.1021/jm980042m Substance-P receptor 4
7543579 10.1021/jm00016a014 Cavia porcellus 3
18829330 10.1016/j.bmc.2008.09.037 Substance-P receptor 3
7543579 10.1021/jm00016a014 Substance-P receptor 2

Data from ChEMBL 36 via Core Engine