Details of the Drug

General Information of Drug (ID: DM1HMJ5)

• Drug Name: PROSTRATIN

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 390.5
  Logarithm of the Partition Coefficient (xlogp); 0.7
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C22H30O6
  IUPAC Name: [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
  Canonical SMILES: C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C
  InChI: InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1
  InChIKey: BOJKFRKNLSCGHY-HXGSDTCMSA-N
• Cross-matching ID:
  PubChem CID: 454217
  ChEBI ID: CHEBI:69818
  CAS Number: 60857-08-1
  TTD ID: D04JNZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PKC-delta messenger RNA (PRKCD mRNA)	TT7A1BO	KPCD_HUMAN	Inhibitor	[1]
PKC-epsilon messenger RNA (PRKCE mRNA)	TT57MT2	KPCE_HUMAN	Inhibitor	[1]
PKC-eta messenger RNA (PRKCH mRNA)	TTONI0R	KPCL_HUMAN	Inhibitor	[1]
PKC-theta messenger RNA (PRKCQ mRNA)	TT1MS7X	KPCT_HUMAN	Inhibitor	[1]
Protein kinase C alpha (PRKCA)	TTFJ8Q1	KPCA_HUMAN	Inhibitor	[1]
Protein kinase C beta (PRKCB)	TTYPXQF	KPCB_HUMAN	Inhibitor	[1]
Protein kinase C delta (PRKCD)	TT9WJ8U	KPCD_HUMAN	Inhibitor	[1]
Protein kinase C gamma (PRKCG)	TTRFOXJ	KPCG_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Early activation antigen CD69 (CD69)	OTGJHSVP	CD69_HUMAN	Gene/Protein Processing	[2]
Interleukin-2 receptor subunit alpha (IL2RA)	OT0MWCHG	IL2RA_HUMAN	Gene/Protein Processing	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Human immunodeficiency virus infection
• ICD Disease Classification: 1C62

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Protein kinase C gamma (PRKCG)	DTT	PRKCG	5.25E-10	-0.07	-0.35
Protein kinase C delta (PRKCD)	DTT	PRKCD	1.25E-22	0.59	0.82

References

• [1] A nonpromoting phorbol from the samoan medicinal plant Homalanthus nutans inhibits cell killing by HIV-1. J Med Chem. 1992 May 29;35(11):1978-86.
• [2] The BET inhibitor OTX015 reactivates latent HIV-1 through P-TEFb. Sci Rep. 2016 Apr 12;6:24100. doi: 10.1038/srep24100.