Details of the Drug

General Information of Drug (ID: DMZ2VYG)

Drug Name

burimamide

Synonyms

1-[4-(1H-indazol-4-yl)butyl]-3-methylthiourea; AC1NSKDK; GTPL1229

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

212.32

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C9H16N4S
IUPAC Name: 1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea
Canonical SMILES: CNC(=S)NCCCCC1=CN=CN1
InChI: InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)
InChIKey: HXRBAVXGYZUSED-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H2 receptor (H2R)	TTQHJ1K	HRH2_HUMAN	Agonist	[2]
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_HUMAN	Antagonist	[3]
Histamine H4 receptor (H4R)	TTXJ178	HRH4_HUMAN	Antagonist	[4]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histamine H3 receptor (H3R)	DTT	HRH3	3.62E-02	-0.09	-0.22

Molecular Expression Atlas (MEA)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1229).
2	Constitutive activity and structural instability of the wild-type human H2 receptor. J Neurochem. 1998 Aug;71(2):799-807.
3	Cloning and pharmacological characterization of a fourth histamine receptor (H(4)) expressed in bone marrow. Mol Pharmacol. 2001 Mar;59(3):420-6.
4	Comparison of human, mouse, rat, and guinea pig histamine H4 receptors reveals substantial pharmacological species variation. J Pharmacol Exp Ther. 2001 Oct;299(1):121-30.