Details of the Drug

General Information of Drug (ID: DMNW12R)

Drug Name

Cdk1 inhibitor

Synonyms

cdk1 inhibitor; 3-(2-Chloro-3-indolylmethylene)-1,3-dihydroindol-2-one; CHEMBL261425; 220749-41-7; K00028; AC1NV88J; SCHEMBL1394886; GTPL5944; CHEBI:113538; HMS3229C12; NSC720148; BDBM50375670; HSCI1_000249; CCG-206822; NSC-720148; RT-011955; J-014469; BRD-K81836716-001-01-7; 3-[(2-Chloro-1H-indole-3-yl)methylene]-1H-indole-2(3H)-one; (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

294.7

Topological Polar Surface Area (xlogp)

4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C17H11ClN2O
IUPAC Name: (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one
Canonical SMILES: C1=CC=C2C(=C1)/C(=C\\C3=C(NC4=CC=CC=C43)Cl)/C(=O)N2
InChI: InChI=1S/C17H11ClN2O/c18-16-12(10-5-1-3-7-14(10)19-16)9-13-11-6-2-4-8-15(11)20-17(13)21/h1-9,19H,(H,20,21)/b13-9+
InChIKey: QJKBRWSJWQVKLY-UKTHLTGXSA-N

Cross-matching ID

PubChem CID: 5472558
ChEBI ID: CHEBI:113538
TTD ID: D03YVL

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	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
Cyclin-dependent kinase 1 (CDK1)	DTT	CDK1	5.27E-108	1.97	3.12

Molecular Expression Atlas (MEA)

MEA Detail

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. (Ligand id: 5944).
2	A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases. Proc Natl Acad Sci U S A. 2007 Dec 18;104(51):20523-8.
3	Cell cycle kinases as therapeutic targets for cancer. Nat Rev Drug Discov. 2009 Jul;8(7):547-66.
4	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.
5	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.
6	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.
7	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.
8	Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.
9	c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.
10	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.