Details of the Drug-Related molecule(s) Interaction Atlas

General Information of Drug (ID: DMIRSA5)

• Drug Name: 10Z-Hymenialdisine Drug Info
• Synonyms: Hymenialdisine; (Z)-Hymenialdisine; CHEMBL361708; 95569-43-0; 82005-12-7; (4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one; Hymenialdisine, 1; 4-(2-Amino-4-oxo-2-imidazolidin-5-ylidene)-2-bromo-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one; AC1MHZEP; SCHEMBL155899; STO156; BDBM7491; SCHEMBL15426167; MolPort-006-394-608; 4-(2-Amino-5-oxo-3,5-dihydro-imidazol-4-ylidene)-2-bromo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one; NSC607173

Indication

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

• Cross-matching ID:
  PubChem CID: 135413546
  CAS Number: CAS 82005-12-7
  TTD Drug ID: DMIRSA5

Molecule-Related Drug Atlas

Drug(s) Targeting Cyclin-dependent kinase 5 (CDK5)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
KENPAULLONE	DMAGVXW	Discovery agent	N.A.	Patented	[3]
Roscovitine derivative 1	DMD1G3Z	N. A.	N. A.	Patented	[4]
Tricyclic benzimidazole derivative 1	DM5SD9E	N. A.	N. A.	Patented	[4]
4-(thiazol-5-yl)-pyrimidine derivative 2	DMMQFCN	N. A.	N. A.	Patented	[4]
Pyrazolo[1,5-a]-1,3,5-triazine derivative 1	DMOK7CW	N. A.	N. A.	Patented	[4]
Naphthyridine and isoquinoline derivative 1	DMTGIP7	N. A.	N. A.	Patented	[4]
PMID26161698-Compound-18	DM6JVR5	N. A.	N. A.	Patented	[4]
Flavonoid derivative 7	DM6A9UR	N. A.	N. A.	Patented	[4]
L-751250	DMOERXK	Obesity	5B81	Preclinical	[2]
Olomoucine	DMNAFG1	N. A.	N. A.	Terminated	[2]

Drug(s) Targeting Cyclin-dependent kinase 1 (CDK1)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
R-roscovitine	DMSH108	Non-small-cell lung cancer	2C25.Y	Phase 2	[5]
Ro 31-7453	DM83QCL	Solid tumour/cancer	2A00-2F9Z	Phase 2	[6]
P276-00	DM9DJL2	Mantle cell lymphoma	2A85.5	Phase 2	[5]
P-276	DMMJUHD	Breast cancer	2C60-2C65	Phase 2	[7]
RGB-286638	DMEGOQP	Haematological malignancy	2B33.Y	Phase 1	[8]
AG-024322	DMY4WVK	Solid tumour/cancer	2A00-2F9Z	Phase 1	[5]
PHA-793887	DM2Y4FG	Solid tumour/cancer	2A00-2F9Z	Phase 1	[9]
Oxazolyl methylthiothiazole derivative 1	DMZM6FW	N. A.	N. A.	Patented	[4]
PMID25991433-Compound-A1	DM89LF0	N. A.	N. A.	Patented	[10]
KENPAULLONE	DMAGVXW	Discovery agent	N.A.	Patented	[11]

Drug(s) Targeting Cyclin-dependent kinase 2 (CDK2)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
R-roscovitine	DMSH108	Non-small-cell lung cancer	2C25.Y	Phase 2	[5]
Ro 31-7453	DM83QCL	Solid tumour/cancer	2A00-2F9Z	Phase 2	[6]
PHA848125	DMS2Q9G	Thymic cancer	2C27	Phase 2	[12]
TG02	DMZFIGQ	Anaplastic astrocytoma	2A00.0	Phase 1/2	[13]
NUV-422	DMQJQNT	Malignant glioma	2A00.0	Phase 1/2	[14]
RGB-286638	DMEGOQP	Haematological malignancy	2B33.Y	Phase 1	[8]
FN-1501	DM7BMD6	Solid tumour/cancer	2A00-2F9Z	Phase 1	[15]
AG-024322	DMY4WVK	Solid tumour/cancer	2A00-2F9Z	Phase 1	[5]
PHA-793887	DM2Y4FG	Solid tumour/cancer	2A00-2F9Z	Phase 1	[9]
SNS-032	DMEITAS	Solid tumour/cancer	2A00-2F9Z	Phase 1	[16]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 1 (CDK1)	TTH6V3D	CDK1_HUMAN	Binder	[1]
Cyclin-dependent kinase 2 (CDK2)	TT7HF4W	CDK2_HUMAN	Inhibitor	[2]
Cyclin-dependent kinase 5 (CDK5)	TTL4Q97	CDK5_HUMAN	Inhibitor	[2]

References

• [1] DrugBank: a knowledgebase for drugs, drug actions and drug targets. Nucleic Acids Res. 2008 Jan;36(Database issue):D901-6.
• [2] Pharmacological inhibitors of cyclin-dependent kinases. Trends Pharmacol Sci. 2002 Sep;23(9):417-25.
• [3] 1-Azakenpaullone is a selective inhibitor of glycogen synthase kinase-3 beta. Bioorg Med Chem Lett. 2004 Jan 19;14(2):413-6.
• [4] Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.
• [5] Cell cycle kinases as therapeutic targets for cancer. Nat Rev Drug Discov. 2009 Jul;8(7):547-66.
• [6] A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.
• [7] P276-00, a novel cyclin-dependent inhibitor induces G1-G2 arrest, shows antitumor activity on cisplatin-resistant cells and significant in vivo efficacy in tumor models. Mol Cancer Ther. 2007 Mar;6(3):926-34.
• [8] Small-molecule multi-targeted kinase inhibitor RGB-286638 triggers P53-dependent and -independent anti-multiple myeloma activity through inhibition of transcriptional CDKs. Leukemia. 2013 Dec;27(12):2366-75.
• [9] A first in man, phase I dose-escalation study of PHA-793887, an inhibitor of multiple cyclin-dependent kinases (CDK2, 1 and 4) reveals unexpected h... Cell Cycle. 2011 Mar 15;10(6):963-70.
• [10] c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.
• [11] Discovery of novel CDK1 inhibitors by combining pharmacophore modeling, QSAR analysis and in silico screening followed by in vitro bioassay. Eur J Med Chem. 2010 Sep;45(9):4316-30.
• [12] Identification of N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (PHA-848125), a potent, orally available cyclin dependent kinase inhibitor. J Med Chem. 2009 Aug 27;52(16):5152-63.
• [13] Preclinical metabolism and pharmacokinetics of SB1317 (TG02), a potent CDK/JAK2/FLT3 inhibitor. Drug Metab Lett. 2012 Mar;6(1):33-42.
• [14] ClinicalTrials.gov (NCT04541225) Phase 1/2 Dose Escalation, Safety, Pharmacokinetics, and Efficacy Study of NUV-422 in Adults With Recurrent or Refractory High-grade Gliomas and Solid Tumors. U.S.National Institutes of Health.
• [15] Discovery of 4-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-1H-pyrazole-3-carboxamide (FN-1501), an FLT3- and CDK-Kinase Inhibitor with Potentially High Efficiency against Acute Myelocytic Leukemia. J Med Chem. 2018 Feb 22;61(4):1499-1518.
• [16] Mechanism of action of SNS-032, a novel cyclin-dependent kinase inhibitor, in chronic lymphocytic leukemia. Blood. 2009 May 7;113(19):4637-45.