Details of the Drug

General Information of Drug (ID: DMEJ107)

• Drug Name: PMID26924192-Compound-102
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 367.4
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C22H25NO4
  IUPAC Name: [3-[hydroxy(phenyl)methyl]-5-[methyl(prop-2-enoyl)amino]phenyl] 2,2-dimethylpropanoate
  Canonical SMILES: CC(C)(C)C(=O)OC1=CC(=CC(=C1)N(C)C(=O)C=C)C(C2=CC=CC=C2)O
  InChI: InChI=1S/C22H25NO4/c1-6-19(24)23(5)17-12-16(20(25)15-10-8-7-9-11-15)13-18(14-17)27-21(26)22(2,3)4/h6-14,20,25H,1H2,2-5H3
  InChIKey: ZPLXDAHNNDDTEM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 102004282
  TTD ID: D03RPJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bromodomain testis-specific protein (BRDT)	TT7CPI5	BRDT_HUMAN	Inhibitor	[1]
Bromodomain-containing protein 2 (BRD2)	TTDP48B	BRD2_HUMAN	Inhibitor	[1]
Bromodomain-containing protein 3 (BRD3)	TTHE657	BRD3_HUMAN	Inhibitor	[1]
Bromodomain-containing protein 4 (BRD4)	TTRA6BO	BRD4_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Bromodomain-containing protein 4 (BRD4)	DTT	BRD4	3.27E-01	0.02	0.04
Bromodomain-containing protein 3 (BRD3)	DTT	BRD3	8.51E-01	-0.03	-0.13
Bromodomain-containing protein 2 (BRD2)	DTT	BRD2	6.53E-02	-0.05	-0.13
Bromodomain testis-specific protein (BRDT)	DTT	BRDT	2.39E-01	0.02	0.14

References

• [1] BET inhibitors in cancer therapeutics: a patent review.Expert Opin Ther Pat. 2016;26(4):505-22.