iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2319

Identifiers

  • Common name: MS31
  • Canonical SMILES: 
    COc1c(CN)cc(CN)cc1OCCCN1Cc2ccccc2C1
  • IUPAC name: 
    1-[3-(aminomethyl)-5-[3-(2,3-dihydro-1H-isoindol-2-yl)propoxy]-4-methoxyphenyl]methanamine
  • InChi: 
    InChI=1S/C20H27N3O2/c1-24-20-18(12-22)9-15(11-21)10-19(20)25-8-4-7-23-13-16-5-2-3-6-17(16)14-23/h2-3,5-6,9-10H,4,7-8,11-14,21-22H2,1H3
  • InChiKey: 
    XQQZNYFJATXWON-UHFFFAOYSA-N

External links


138455182
CHEMBL4552020
JC5

External search

Bibliography (1)

Publication Name
Xiong Yan, Greschik Holger, Johansson Catrine, Seifert Ludwig, Bacher Johannes, Park Kwang-su, Babault Nicolas, Martini Michael, Fagan Vincent, Li Fengling, Chau Irene, Christott Thomas, Dilworth David, Barsyte-Lovejoy Dalia, Vedadi Masoud, Arrowsmith Cheryl H., Brennan Paul, Fedorov Oleg, Jung Manfred, Farnie Gillian, Liu Jing, Oppermann Udo, Schüle Roland, Jin Jian. . Discovery of a Potent and Selective Fragment-like Inhibitor of Methyllysine Reader Protein Spindlin 1 (SPIN1) Journal of Medicinal Chemistry. 3

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
6 1 0 3

Targets

PPI family Best activity Diseases MMoA
SPIN1 / H3 7.11 ovarian cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 341.21 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 1.46
TPSA 78.18
RB 8
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 6 1 0 3
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.9b00522 3 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay AlphaLISA pIC50 (half maximal inhibitory concentration, -log10) 7.11
10.1021/acs.jmedchem.9b00522 3 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.61
10.1021/acs.jmedchem.9b00522 3 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 7.04
10.1021/acs.jmedchem.9b00522 3 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry SPIN2B pKd (dissociation constant, -log10) 6.21
10.1021/acs.jmedchem.9b00522 3 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry SPIN3 pKd (dissociation constant, -log10) 5.78
10.1021/acs.jmedchem.9b00522 3 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Biochemical assay Isothermal Titration Calorimetry SPIN4 pKd (dissociation constant, -log10) 6.77
10.1021/acs.jmedchem.9b00522 3 SPIN1
Q9Y657 		Q5TEC6
Q5TEC6 		Cellular assay NanoBRET U2OS pIC50 (half maximal inhibitory concentration, -log10) 5.49
Cytotoxicity data
Bibliography Name Assay name Cell line Compound concentration (μM) Toxicity
10.1021/acs.jmedchem.9b00522 3 Cell viable assay C2C12 C2C12 30.000 no
10.1021/acs.jmedchem.9b00522 3 Cell viable assay 293T 293T 30.000 no
10.1021/acs.jmedchem.9b00522 3 Cell viable assay HFF-1 HFF-1 30.000 no
Ta Structure Name Drugbank ID
0.5494 Trimetazidine DB09069
0.5397 Florbenazine F-18 DB14945
0.5318 CDC-801 DB15640
0.5281 Dapoxetine DB04884
0.5268 Tetrahydropalmatine DB12093
0.5204 Itopride DB04924
0.5182 Roxatidine acetate DB08806
0.5102 Bevantolol DB01295
0.5056 Etamivan DB08989
0.5000 Nonivamide DB11324
0.5000 ISO-1 F-18 DB14900
0.5000 Trimethobenzamide DB00662
0.5000 Oxprenolol DB01580
0.4957 N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE DB07929
0.4950 Bunamidine DB11501