Details of the Drug

General Information of Drug (ID: DMH1BVG)

Drug Name

NCL-1

Synonyms

NCL-1; GTPL7024; ZINC94568752

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

443.5

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C27H29N3O3
IUPAC Name: N-[(2R)-4-[3-[(1S,2R)-2-aminocyclopropyl]phenoxy]-1-(benzylamino)-1-oxobutan-2-yl]benzamide
Canonical SMILES: C1[C@H]([C@@H]1N)C2=CC(=CC=C2)OCC[C@H](C(=O)NCC3=CC=CC=C3)NC(=O)C4=CC=CC=C4
InChI: InChI=1S/C27H29N3O3/c28-24-17-23(24)21-12-7-13-22(16-21)33-15-14-25(30-26(31)20-10-5-2-6-11-20)27(32)29-18-19-8-3-1-4-9-19/h1-13,16,23-25H,14-15,17-18,28H2,(H,29,32)(H,30,31)/t23-,24+,25+/m0/s1
InChIKey: DTPSXFMGMQOVTG-ISJGIBHGSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Lysine-specific histone demethylase 1 (LSD)	TTNR0UQ	KDM1A_HUMAN	Inhibitor	[2]

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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
Lysine-specific histone demethylase 1 (LSD)	DTT	KDM1A	1.51E-76	0.51	1.91

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Lysine-specific demethylase 1 is strongly expressed in poorly differentiated neuroblastoma: implications for therapy. Cancer Res. 2009 Mar 1;69(5):2065-71.
2	Synthesis and biological activity of optically active NCL-1, a lysine-specific demethylase 1 selective inhibitor. Bioorg Med Chem. 2011 Jun 15;19(12):3702-8.