Details of the Drug

General Information of Drug (ID: DMDSR1X)

• Drug Name: PD-157695

Indication

Disease Entry	ICD 11	Status	REF
Schizophrenia	6A20	Preclinical	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 352.14
  Topological Polar Surface Area (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C13H10BrN3O4
  IUPAC Name: 1-(2-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea
  Canonical SMILES: C1=CC=C(C(=C1)NC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])O)Br
  InChI: InChI=1S/C13H10BrN3O4/c14-9-3-1-2-4-10(9)15-13(19)16-11-6-5-8(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)
  InChIKey: MQBZVUNNWUIPMK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3854666
  ChEBI ID: CHEBI:93074
  CAS Number: 182498-32-4
  TTD ID: D0F6WV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Hydroxymethyl-dihydropterin pyrophosphokinase (Bact folK)	TT38ECI	HPPK_ECOLI	Inhibitor	[2]
C-X-C chemokine receptor type 2 (CXCR2)	TT30C9G	CXCR2_HUMAN	Antagonist	[3]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Antagonist	[1]
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Antagonist	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Schizophrenia
• ICD Disease Classification: 6A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

References

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