Details of the Drug

General Information of Drug (ID: DMZT8UD)

Drug Name

[3H]JNJ 7777120

Synonyms

1-[(5-Chloro-1H-indol-2-yl)carbonyl]-4-methylpiperazine; JNJ-7777120; 459168-41-3; JNJ7777120; JNJ 7777120; UNII-4H1AU2V37X; HUQJRYMLJBBEDO-UHFFFAOYSA-N; 1-[(5-chloro-1H-indol-2-yl)carbonyl]-4-methylpiperazine; 4H1AU2V37X; CHEMBL129198; 1-[(5-CHLORO-1H-INDOL-2-YL)CARBONYL]-4-METHYL-PIPERAZINE; 1-((5-chloro-1H-indol-2-yl)carbonyl)-4-methylpiperazine; (5-chloro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone; (5-chloro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone; METHANONE, (5-CHLORO-1H-INDOL-2-YL)(4-METHYL-1-PIPERAZINYL)-; STK175446; [3H]-JNJ7777120; [3H]-JNJ7777120

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

277.75

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H16ClN3O
IUPAC Name: (5-chloro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
Canonical SMILES: CN1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)Cl
InChI: InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4908365
CAS Number: 459168-41-3
TTD ID: D0E9SR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H4 receptor (H4R)	TTXJ178	HRH4_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Inflammation

ICD Disease Classification

1A00-CA43.1

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histamine H4 receptor (H4R)	DTT	HRH4	1.32E-01	0.1	0.9

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1278).
2	A potent and selective histamine H4 receptor antagonist with anti-inflammatory properties. J Pharmacol Exp Ther. 2004 Apr;309(1):404-13.