Details of the Drug

General Information of Drug (ID: DMP1873)

• Drug Name: TAK-063

Indication

Disease Entry	ICD 11	Status	REF
Schizophrenia	6A20	Phase 2	[1]

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 428.4
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C23H17FN6O2
  IUPAC Name: 1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
  Canonical SMILES: COC1=CN(N=C(C1=O)C2=CC=NN2C3=CC=CC=C3)C4=C(C=C(C=C4)N5C=CC=N5)F
  InChI: InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3
  InChIKey: KVHRYLNQDWXAGI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46848915
  CAS Number: 1238697-26-1
  TTD ID: D09UZL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 10A (PDE10)	TTJW4LU	PDE10_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• ICD Disease Classification: 06 Mental, behavioural or neurodevelopmental disorder
• Disease Class: ICD-11: 6A20 Schizophrenia
• The Studied Tissue: Pre-frontal cortex
• The Studied Disease: Schizophrenia [ICD-11:6A20]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Phosphodiesterase 10A (PDE10)	DTT	PDE10A	1.99E-01	-0.07	-0.21
Phosphodiesterase 10A (PDE10)	DTT	PDE10A	4.51E-01	-0.05	-0.32

References

• [1] ClinicalTrials.gov (NCT02477020) A Phase 2 Efficacy and Safety Study of TAK-063 in Participants With an Acute Exacerbation of Schizophrenia.
• [2] Characterization of Binding and Inhibitory Properties of TAK-063, a Novel Phosphodiesterase 10A Inhibitor. PLoS One. 2015; 10(3): e0122197.