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]
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
ChEBI ID
CHEMBL129198
CAS Number
459168-41-3
TTD ID
D0E9SR
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 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) 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.