iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1784

Identifiers

  • Canonical SMILES: 
    COC(=O)c1ccc(N)cc1Cl
  • IUPAC name: 
    methyl 4-amino-2-chlorobenzoate
  • InChi: 
    InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,10H2,1H3
  • InChiKey: 
    DSHBGNPOIBSIOQ-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Wang Na, Li Fudong, Bao Hongyu, Li Jie, Wu Jihui, Ruan Ke. . NMR Fragment Screening Hit Induces Plasticity of BRD7/9 Bromodomains ChemBioChem. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.22 hepatocellular clear cell carcinoma , non-small cell lung carcinoma (disease) Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 185.02 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 1.75
TPSA 52.32
RB 2
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
10.1002/cbic.201600184 2 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 4.22
Ta Structure Name Drugbank ID
0.7391 Chloroprocaine DB01161
0.7037 Benzocaine DB01086
0.6471 Aminobenzoic acid DB02362
0.6102 Tricaine DB11552
0.6032 Butamben DB11148
0.5926 p-Chlorobenzoic acid DB03728
0.5882 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID DB04598
0.5790 4-(Dimethylamino)benzoic acid DB08748
0.5741 Anthranilic acid DB04166
0.5694 4,5,6,7-Tetrachloro-3h-Isobenzofuran-1-One DB03302
0.5694 Tolfenamic acid DB09216
0.5636 Gabaculine DB02054
0.5588 Procaine DB00721
0.5517 Dimethylphthalate DB13336
0.5454 Benzyl benzoate DB00676