Details of the Drug

General Information of Drug (ID: DMG1SXD)

• Drug Name: CXCL8
• Synonyms: Interleukin-8; CHEMBL411250; interleukin-8; IL-8

Indication

Disease Entry	ICD 11	Status	REF
Psoriasis vulgaris	EA90	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 2504.7
  Logarithm of the Partition Coefficient (xlogp); -5
  Rotatable Bond Count (rotbonds); 72
  Hydrogen Bond Donor Count (hbonddonor); 30
  Hydrogen Bond Acceptor Count (hbondacc); 40
• Chemical Identifiers:
  Formula: C112H150N24O38S2
  IUPAC Name: 4-[[2-[2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-5-[[1-[[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
  Canonical SMILES: CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCSC)C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CO)C(=O)N5CCCC5C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC(=O)O)NC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)C(CCSC)NC(=O)C
  InChI: InChI=1S/C112H150N24O38S2/c1-55(2)41-69(122-103(165)77(49-89(149)150)131-106(168)79(51-91(153)154)129-98(160)70(42-59-19-10-8-11-20-59)123-105(167)78(50-90(151)152)130-100(162)73(45-62-52-115-65-24-15-14-23-64(62)65)126-96(158)67(34-39-175-6)118-58(5)139)97(159)127-74(46-84(113)141)101(163)125-72(43-60-21-12-9-13-22-60)107(169)133-92(57(4)138)109(171)116-53-85(142)119-68(35-40-176-7)110(172)136-38-18-27-83(136)112(174)135-37-17-26-82(135)108(170)117-56(3)94(156)121-75(47-87(145)146)102(164)120-66(32-33-86(143)144)95(157)128-76(48-88(147)148)104(166)124-71(44-61-28-30-63(140)31-29-61)99(161)132-80(54-137)111(173)134-36-16-25-81(134)93(114)155/h8-15,19-24,28-31,52,55-57,66-83,92,115,137-138,140H,16-18,25-27,32-51,53-54H2,1-7H3,(H2,113,141)(H2,114,155)(H,116,171)(H,117,170)(H,118,139)(H,119,142)(H,120,164)(H,121,156)(H,122,165)(H,123,167)(H,124,166)(H,125,163)(H,126,158)(H,127,159)(H,128,157)(H,129,160)(H,130,162)(H,131,168)(H,132,161)(H,133,169)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)
  InChIKey: XKTZWUACRZHVAN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 74974005
  TTD ID: D07PHS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-X-C chemokine receptor type 2 (CXCR2)	TT30C9G	CXCR2_HUMAN	Agonist	[2]
C-X-C chemokine receptor type 4 (CXCR4)	TTBID49	CXCR4_HUMAN	Agonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Psoriasis vulgaris
• ICD Disease Classification: EA90

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
C-X-C chemokine receptor type 4 (CXCR4)	DTT	CXCR4	7.10E-15	-0.4	-0.69

References

• [1] The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.
• [2] Noncompetitive allosteric inhibitors of the inflammatory chemokine receptors CXCR1 and CXCR2: prevention of reperfusion injury. Proc Natl Acad Sci U S A. 2004 Aug 10;101(32):11791-6.