iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1751

Identifiers

  • Canonical SMILES: 
    O[C@@](C1CCCC1)(C1CCN(CCCOc2ccc(cc2)C#N)CC1)c1nccs1
  • IUPAC name: 
    4-(3-{4-[cyclopentyl(hydroxy)1,3-thiazol-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile
  • InChi: 
    InChI=1S/C24H31N3O2S/c25-18-19-6-8-22(9-7-19)29-16-3-13-27-14-10-21(11-15-27)24(28,20-4-1-2-5-20)23-26-12-17-30-23/h6-9,12,17,20-21,28H,1-5,10-11,13-16H2/t24-/m0/s1
  • InChiKey: 
    INLKZOGWBUSMOY-DEOSSOPVSA-N

External links


168317748
CHEMBL3126192

External search

Bibliography (1)

Publication Name
He S, Senter TJ, Pollock J, Han C, Upadhyay SK, Purohit T, Gogliotti RD, Lindsley CW, Cierpicki T, Stauffer SR, Grembecka J. . High-affinity small-molecule inhibitors of the menin-mixed lineage leukemia (MLL) interaction closely mimic a natural protein-protein interaction. Journal of medicinal chemistry. 17

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
MENIN / MLL 6.62 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 425.21 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 3.94
TPSA 69.38
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
24472025 17 MEN1
O00255
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.62
Ta Structure Name Drugbank ID
0.4559 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID DB07199
0.4474 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Benzothiazole DB03250
0.4452 (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL DB08160
0.4244 RWJ-56423 DB02812
0.4204 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine DB08624
0.4167 RWJ-51084 DB03251
0.4142 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE DB07299
0.4124 Dianicline DB12125
0.4085 SCH-486757 DB12782
0.4049 Dolastatin 10 DB12730
0.4048 MBX-2982 DB12345
0.4031 Tiazofurine DB13243
0.3989 Oliceridine DB14881
0.3885 Duloxetine DB00476
0.3883 JNJ-41443532 DB12632