Details of the Drug

General Information of Drug (ID: DMT6M5E)

Drug Name

CD-160130

Synonyms

PDE-4 inhibitor (oral, B-CLL), Curacyte Discovery; PDE-4 inhibitor (oral, B-cell chronic lymphocytic leukemia), Curacyte Discovery

Indication

Disease Entry	ICD 11	Status	REF
Chronic lymphocytic leukaemia	2A82.0	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

374.4

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C21H22N6O
IUPAC Name: 4-ethoxy-2-piperazin-1-yl-7-pyridin-4-yl-5H-pyrimido[5,4-b]indole
Canonical SMILES: CCOC1=NC(=NC2=C1NC3=C2C=CC(=C3)C4=CC=NC=C4)N5CCNCC5
InChI: InChI=1S/C21H22N6O/c1-2-28-20-19-18(25-21(26-20)27-11-9-23-10-12-27)16-4-3-15(13-17(16)24-19)14-5-7-22-8-6-14/h3-8,13,23-24H,2,9-12H2,1H3
InChIKey: HFGHRUCCKVYFKL-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 4A (PDE4A)	TTZ97H5	PDE4A_HUMAN	Inhibitor	[1]
Phosphodiesterase 4B (PDE4B)	TTVIAT9	PDE4B_HUMAN	Inhibitor	[2]
Phosphodiesterase 4D (PDE4D)	TTSKMI8	PDE4D_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Chronic lymphocytic leukaemia

ICD Disease Classification

2A82.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Phosphodiesterase 4A (PDE4A)	DTT	PDE4A	9.26E-01	-3.01E-03	-0.01
Phosphodiesterase 4B (PDE4B)	DTT	PDE4B	2.75E-01	-0.13	-0.3

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

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. (Target id: 1300).
2	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. (Target id: 1301).
3	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. (Target id: 1303).