Details of the Drug

General Information of Drug (ID: DMQBEYX)

• Drug Name: PHENCYCLIDINE
• Synonyms: 1-(1-Phenylcyclohexyl)piperidine; Angel dust; Dust; PCP (Anesthetic); Fenciclidina; Phencyclidinum; Supergrass; Cadillac; Surfer; Crystal; Tranks; Whack; Zombie dust; Magic mist; Busy bee; Piperidine, 1-(1-phenylcyclohexyl)-; Elephant tranquilizer; 1977/10/1; Superweed; Superjoint; Cycline; Sherman; Cyclones; Scuffle; Snorts; Cl-395; Sheets; Selma; Peace; Aurora borealis; Embalming fluid; Pits; Goon; Mist; Crystal joints; Wobble weed; Rocket fuel; Horse tracks; Whacky weed; Monkey dust; Killer weed; Peace weed; Peace pill

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 243.4
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 1
• ADMET Property:
  BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [2]
  Bioavailability: 72% of drug becomes completely available to its intended biological destination(s) [3]
  Clearance: The drug present in the plasma can be removed from the body at the rate of 5.1 mL/min/kg [4]
  Half-life: The concentration or amount of drug in body reduced by one-half in 16 hours [4]
  Unbound Fraction: The unbound fraction of drug in plasma is 0.35% [4]
  Vd: Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 6.9 L/kg [4]
• Chemical Identifiers:
  Formula: C17H25N
  IUPAC Name: 1-(1-phenylcyclohexyl)piperidine
  Canonical SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3
  InChI: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
  InChIKey: JTJMJGYZQZDUJJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 6468
  ChEBI ID: CHEBI:8058
  CAS Number: 77-10-1
  DrugBank ID: DB03575
  TTD ID: D0Q5PC
  VARIDT ID: DR00661

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor ionotropic NMDA 1 (NMDAR1)	TTLD29N	NMDZ1_HUMAN	Inhibitor	[5]
Glutamate receptor ionotropic NMDA 2A (NMDAR2A)	TTKJEMQ	NMDE1_HUMAN	Inhibitor	[5]
Glutamate receptor ionotropic NMDA 2B (NMDAR2B)	TTN9D8E	NMDE2_HUMAN	Inhibitor	[5]

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Organic cation transporter 1 (SLC22A1)	DTT79CX	S22A1_HUMAN	Substrate	[6]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2 (PLCB2)	OTPAHDGO	PLCB2_HUMAN	Gene/Protein Processing	[7]
10 kDa heat shock protein, mitochondrial (HSPE1)	OT7JSZLB	CH10_HUMAN	Gene/Protein Processing	[8]
5'-nucleotidase (NT5E)	OT7J5LT6	5NTD_HUMAN	Gene/Protein Processing	[7]
60 kDa heat shock protein, mitochondrial (HSPD1)	OTTO1Y11	CH60_HUMAN	Gene/Protein Processing	[8]
72 kDa type IV collagenase (MMP2)	OT5NIWA2	MMP2_HUMAN	Protein Interaction/Cellular Processes	[9]
Acetyl-CoA acetyltransferase, mitochondrial (ACAT1)	OTJC60Q7	THIL_HUMAN	Gene/Protein Processing	[8]
Activin receptor type-1B (ACVR1B)	OT778HIQ	ACV1B_HUMAN	Gene/Protein Processing	[8]
ADAM DEC1 (ADAMDEC1)	OTMT7ZMG	ADEC1_HUMAN	Gene/Protein Processing	[8]
ADP-ribosylation factor 1 (ARF1)	OT5C4C3L	ARF1_HUMAN	Gene/Protein Processing	[8]
Aldehyde dehydrogenase, mitochondrial (ALDH2)	OTKJ9I3N	ALDH2_HUMAN	Gene/Protein Processing	[8]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Organic cation transporter 1 (SLC22A1)	DTP	SLC22A1	5.44E-01	1.29E-01	3.80E-01

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: 4282).
• [2] BDDCS predictions, self-correcting aspects of BDDCS assignments, BDDCS assignment corrections, and classification for more than 175 additional drugs
• [3] Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
• [4] Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
• [5] Synthesis and biological activity of conformationally restricted analogs of milnacipran: (1S,2R)-1-phenyl-2-[(S)-1-aminopropyl]-N,N-diethylcyclopro... J Med Chem. 1996 Nov 22;39(24):4844-52.
• [6] Drug transporters of platinum-based anticancer agents and their clinical significance. Drug Resist Updat. 2011 Feb;14(1):22-34.
• [7] Microarray Analysis of Gene Expression Alteration in Human Middle Ear Epithelial Cells Induced by Asian Sand Dust. Clin Exp Otorhinolaryngol. 2015 Dec;8(4):345-53. doi: 10.3342/ceo.2015.8.4.345. Epub 2015 Nov 10.
• [8] Differential response of Mono Mac 6, BEAS-2B, and Jurkat cells to indoor dust. Environ Health Perspect. 2007 Sep;115(9):1325-32.
• [9] Effects of Agricultural Organic Dusts on Human Lung-Resident Mesenchymal Stem (Stromal) Cell Function. Toxicol Sci. 2018 Apr 1;162(2):635-644. doi: 10.1093/toxsci/kfx286.