Compound Detail

CHEMBL130834

7-(3,5-BIS-TRIFLUOROMETHYL-BENZYL)-5-P-TOLYL-8,9,10,11-TETRAHYDRO-7H-1,7,11A-TRIAZA-CYCLOOCTA[B]NAPHTHALENE-6,12-DIONE (ATROPISOMERIC MIX)

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Cc1ccc(-c2c3n(c(=O)c4ncccc24)CCCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL130834
Name	7-(3,5-BIS-TRIFLUOROMETHYL-BENZYL)-5-P-TOLYL-8,9,10,11-TETRAHYDRO-7H-1,7,11A-TRIAZA-CYCLOOCTA[B]NAPHTHALENE-6,12-DIONE (ATROPISOMERIC MIX)
Phase	Preclinical
Structure Type	MOL
InChI Key	YWTNGZUIJQQAKN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

559.5

MW (Da)

6.85

ALogP

HBA

HBD

55.2

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-P receptor CHEMBL249	IC50	9.42	8.9133	0.4	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-P receptor	IC50	=	0.38	nM	9.42	Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP bi...	10508446
Substance-P receptor	IC50	=	0.68	nM	9.17	Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP bi...	10508446
Substance-P receptor	IC50	=	7.1	nM	8.15	Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP bi...	10508446

PubMed	DOI	Target Context	# Activities
10508446	10.1021/jm990220r	Cavia porcellus	8
10508446	10.1021/jm990220r	Substance-P receptor	3

Data from ChEMBL 36 via Core Engine