lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCOc2ccc(S(=O)(=O)Nc3ccc4c(c3)/C(=N/NC(=N)N)CC4)cc21.Cl
InChIKey: LGGLSNCFUCVRQM-YHLMHSEJSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 414.49, ALogP 1.45, HBA 6, HBD 4, PSA 132.9, QED 0.34
Compound (SMILES): C/C(=N\NC(=N)N)c1c[nH]c2ccc(NS(=O)(=O)c3ccccc3)cc12
InChIKey: WANVPEYYQBHQTO-SRZZPIQSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 370.44, ALogP 2.18, HBA 4, HBD 5, PSA 136.22, QED 0.27
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1c(Oc2ccc(Cl)c(Cl)c2)ccc(Cl)c1S(=O)(=O)O
InChIKey: QRHIXNFPZKMURE-UHFFFAOYSA-N
Target: Penicillin-binding protein 2x (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P14677
Assay: Inhibition of penicillin-resistant Streptococcus pneumoniae 5204 PBP2X preincubated for 4 hrs before addition of substrate (R)-[2-(benzoylamino)propionylsulfanyl]acetic acid
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 555.75, ALogP 7.35, HBA 4, HBD 3, PSA 104.73, QED 0.29
Compound (SMILES): CN1CCOc2ccc(S(=O)(=O)Nc3ccc4c(c3)/C(=N\NC3=NCCN3)CC4)cc21
InChIKey: LPULTYDZZMPHIN-MOHJPFBDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 440.53, ALogP 1.52, HBA 8, HBD 3, PSA 107.42, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3[nH]cc(/C(C)=N/NC(=N)N)c3c2)cc1
InChIKey: OZKBVYPIEALQCH-SSDVNMTOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 400.46, ALogP 2.18, HBA 5, HBD 5, PSA 145.45, QED 0.24
Compound (SMILES): C/C(=N\NC(=N)N)c1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
InChIKey: DREHREYVGWNGON-SRZZPIQSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki <= 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 370.44, ALogP 1.67, HBA 6, HBD 4, PSA 139.35, QED 0.24
Compound (SMILES): COc1ccc(-n2cc3nc[nH]c(=O)c3n2)cc1
InChIKey: GRMLZRHWTXSOLS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 242.24, ALogP 1.12, HBA 5, HBD 1, PSA 72.8, QED 0.73
Compound (SMILES): COc1ccc(-n2cc3nc(C)[nH]c(=O)c3n2)cc1
InChIKey: BURSTMOEAKWKJZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 256.26, ALogP 1.43, HBA 5, HBD 1, PSA 72.8, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCCCC5)ccc34)cc2)no1
InChIKey: HRTFJSPOQWWRIM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MV4-11 cells
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 558.71, ALogP 7.01, HBA 8, HBD 2, PSA 96.93, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCCN5CCOCC5)ccc34)cc2)no1
InChIKey: XTYUOUZSHKXIKJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MV4-11 cells
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 574.71, ALogP 6.25, HBA 9, HBD 2, PSA 106.16, QED 0.21
Compound (SMILES): CN1CCN(CCCOc2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIKey: DTOKHNAODOAINH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain expressed in HEK293 cells by competitive binding assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 587.75, ALogP 6.16, HBA 9, HBD 2, PSA 100.17, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCCN5CCN(S(C)(=O)=O)CC5)ccc34)cc2)no1
InChIKey: OHUFQEWUUDFDSC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain expressed in HEK293 cells by competitive binding assay
Measurement: Kd = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 651.82, ALogP 5.49, HBA 10, HBD 2, PSA 134.31, QED 0.2
Compound (SMILES): C/C(=N\NC(=N)N)c1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12
InChIKey: BBJNWLIJBDDETJ-ZVBGSRNCSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki <= 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 435.92, ALogP 2.45, HBA 8, HBD 3, PSA 130.63, QED 0.26
Compound (SMILES): CCc1nc2cn(-c3ccc(OC)cc3)nc2c(=O)[nH]1
InChIKey: CRUKQOMSGCWEGE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 270.29, ALogP 1.68, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): CC(NC(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F
InChIKey: XDVSFEDQGJALFS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.22, ALogP 3.15, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): COc1ccc(-n2cc3nc(Cc4ccccc4)[nH]c(=O)c3n2)cc1
InChIKey: JCYWQANRSXLBBP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.36, ALogP 2.71, HBA 5, HBD 1, PSA 72.8, QED 0.62
Compound (SMILES): Cl.N=C(N)N/N=C1\CCc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21
InChIKey: RMECWUFHGCJKPR-DOELHFPHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 423.91, ALogP 1.98, HBA 7, HBD 4, PSA 137.73, QED 0.29
Compound (SMILES): CCC(NC(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F
InChIKey: RMGXEAWYXGCDFG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.25, ALogP 3.54, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): CC1Cc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc2/C1=N/NC(=N)N.Cl
InChIKey: SUNSKOAZJKDHEO-BFVDCFMLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 437.94, ALogP 2.23, HBA 7, HBD 4, PSA 137.73, QED 0.28
Compound (SMILES): Cl.N=C(N)N/N=C1\CCc2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc21
InChIKey: QHURDLNPFQFNIA-DOELHFPHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 423.91, ALogP 1.98, HBA 7, HBD 4, PSA 137.73, QED 0.29
Compound (SMILES): COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1
InChIKey: GMGMDWSPSKXMJH-OAQYLSRUSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 543.72, ALogP 3.94, HBA 8, HBD 1, PSA 104.73, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cn4c(n3)sc3ccccc34)cc2)no1
InChIKey: OEUMLQMTMOCCGW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 474.55, ALogP 5.73, HBA 7, HBD 3, PSA 113.56, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cccc(OCCN5CCOCC5)c34)cc2)no1
InChIKey: YMPLGYCVVGOFAQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain expressed in HEK293 cells by competitive binding assay
Measurement: Kd = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): Cc1ccc(-n2cc3nc(C)[nH]c(=O)c3n2)cc1
InChIKey: OAGNBKWJJYOKMX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 240.27, ALogP 1.73, HBA 4, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)no1
InChIKey: IWPSRKCWTYJWAS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain expressed in HEK293 cells by competitive binding assay
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 431.52, ALogP 6.15, HBA 6, HBD 2, PSA 84.46, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(O)ccc34)cc2)no1
InChIKey: GREBSQQIJHEOEL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain expressed in HEK293 cells by competitive binding assay
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 447.52, ALogP 5.85, HBA 7, HBD 3, PSA 104.69, QED 0.32
Compound (SMILES): CN1CCC(C2=CCc3ccc(NS(=O)(=O)c4c(Cl)nc5sccn45)cc32)C1
InChIKey: WWOYOTWDYWUFHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.97, ALogP 3.74, HBA 6, HBD 1, PSA 66.71, QED 0.68
Compound (SMILES): Cc1cccc(-n2cc3nc(C)[nH]c(=O)c3n2)c1
InChIKey: AHVDFDGMOOCNRJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 240.27, ALogP 1.73, HBA 4, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): CC1(C)C/C(=N\NC(=N)N)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc21.Cl
InChIKey: UWUHWESFQAUGMF-RSRKELGKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 451.97, ALogP 2.72, HBA 7, HBD 4, PSA 137.73, QED 0.27
Compound (SMILES): CN(c1ccc2c(c1)/C(=N/NC(=N)N)CC2)S(=O)(=O)c1c(Cl)nc2sccn12.Cl
InChIKey: DOGRJCWJIDMQQB-BFVDCFMLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 437.94, ALogP 2.01, HBA 7, HBD 3, PSA 128.94, QED 0.33
Compound (SMILES): C/C(=N\NC(=N)N)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RCNQAYLQXHSAOM-YAXRCOADSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 278.67, ALogP 2.57, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): Cc1ccccc1-c1ccc(/C=N/NC(=N)N)o1
InChIKey: COOWUUOZBOYBLG-LZYBPNLTSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 242.28, ALogP 2.07, HBA 3, HBD 3, PSA 87.4, QED 0.44
Compound (SMILES): CC(C)c1ccccc1-c1ccc(/C=N/NC(=N)N)o1
InChIKey: BEBUIPLXSYFAAX-GIJQJNRQSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 270.34, ALogP 2.89, HBA 3, HBD 3, PSA 87.4, QED 0.45
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c(C(F)(F)F)oc2cc(O)ccc12
InChIKey: ANVUHQNOKVPVAA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 324.23, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): NC(=O)[C@H](CO)Nc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: QOPOGAULTUZVEO-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 388.81, ALogP 2.28, HBA 6, HBD 3, PSA 114.79, QED 0.53
Compound (SMILES): CCCCNC(=O)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: NTNYXHSVWAFNNB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.87, ALogP 4.48, HBA 4, HBD 1, PSA 68.54, QED 0.45
Compound (SMILES): O=c1cc(CNCc2ccccc2)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: GQELICDQBZZTOT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 405.88, ALogP 5.32, HBA 4, HBD 1, PSA 51.47, QED 0.42
Compound (SMILES): CN(C)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: KQWMJCCXROGSBD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 309.37, ALogP 3.43, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): CN(C)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: ODVRBPMLOHMDEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.81, ALogP 4.09, HBA 4, HBD 0, PSA 42.68, QED 0.65
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc2c1sc1ccccc12
InChIKey: NGSARUJAKPRRDR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTPN1
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 308.34, ALogP 3.28, HBA 5, HBD 2, PSA 83.83, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(=O)O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VSLXJVGPFKJKMJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 1369 nM (pChEMBL 5.860000133514404)
Descriptors: MW 485.63, ALogP 5.67, HBA 4, HBD 1, PSA 64.09, QED 0.42
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2C(N)=O)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: GXTDUMFWGMMKCR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.64, ALogP 5.07, HBA 4, HBD 1, PSA 69.88, QED 0.46
Compound (SMILES): N=C(N)N/N=C/c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: AXOCIGYZRMDORC-FBCYGCLPSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.25, ALogP 2.78, HBA 3, HBD 3, PSA 87.4, QED 0.46
Compound (SMILES): N=C(N)N/N=C/c1ccc(-c2ccccc2C(F)(F)F)s1
InChIKey: MLOCCWNJKSVVTQ-FBCYGCLPSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 312.32, ALogP 3.25, HBA 3, HBD 3, PSA 74.26, QED 0.46
Compound (SMILES): Cn1c(/C=N/NC(=N)N)ccc1-c1ccccc1C(F)(F)F
InChIKey: HKEJLKAGICIRCY-DNTJNYDQSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 309.3, ALogP 2.53, HBA 3, HBD 3, PSA 79.19, QED 0.46
Compound (SMILES): C[C@H](NCc1cc(=O)oc2cc(OCc3ccccc3)ccc12)C(N)=O
InChIKey: UNDHQFQFCPVSTB-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 352.39, ALogP 2.34, HBA 5, HBD 2, PSA 94.56, QED 0.64
Compound (SMILES): NC(=O)[C@@H]1CCCN1Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: DXJFDXSNQHSZNE-IBGZPJMESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 378.43, ALogP 2.82, HBA 5, HBD 1, PSA 85.77, QED 0.67
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12)NCc1ccccc1
InChIKey: RCUXXKKYRUQYRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.89, ALogP 4.88, HBA 4, HBD 1, PSA 68.54, QED 0.42
Compound (SMILES): CN(C)C(=O)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: ROAIVCUOJBAAAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.38, ALogP 3, HBA 4, HBD 0, PSA 59.75, QED 0.67
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCO[C@H]2COC1=NS(=O)(=O)c2ccccc21
InChIKey: MDYIGSPVMWSFEZ-JTQLQIEISA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 466.45, ALogP 1.25, HBA 8, HBD 3, PSA 168.66, QED 0.56
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(=O)OC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KFKUBCFGBPRMGS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 5543 nM (pChEMBL 5.260000228881836)
Descriptors: MW 499.66, ALogP 5.76, HBA 5, HBD 0, PSA 53.09, QED 0.35
Compound (SMILES): CCCCC/N=C(\N)NN/C=C1\C=Nc2ccc(CO)cc21
InChIKey: URPUECXJHQGUDU-JLHYYAGUSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 human PRMT5 using Biotinylated H4 derived peptide and [3H]-SAM as substrate by radioactive methylation assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 301.39, ALogP 1.83, HBA 4, HBD 4, PSA 95.03, QED 0.27
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cccc12
InChIKey: BBGOBIHEYSBBEM-ONTIZHBOSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity towards NPFF receptor was measured by the displacement of [125I]-YLFQPQRF-NH2
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 631.76, ALogP -0.96, HBA 8, HBD 7, PSA 246.9, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KBFNUKJAFUQQIV-RSZDUZASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1451.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QIGHGVUANWJYTQ-BGNWEKIWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1465.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IQXCSYDWAVSEGS-LDLDISLLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1409.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KBFNUKJAFUQQIV-NRCLYKANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1451.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SJMANCOTQXHTCN-KMHMISEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1423.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QIGHGVUANWJYTQ-RRJDIAIRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1465.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IQXCSYDWAVSEGS-FACHEWBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1409.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: GGWOHSUCAITXKE-YINMJOQFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1322.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CNC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JBGJWBFTTFREQQ-BRAJORNXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1381.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(-c3cn(Cc4ccc(-c5ccc(Cn6cc(-c7cccc(C(=O)NCCCCN8CCN(c9ccccc9OC)CC8)c7)nn6)cc5)cc4)nn3)c2)CC1
InChIKey: DQCAQRKXBHDRGF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1047.32
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cn(Cc4ccc(-c5ccc(Cn6cc(-c7ccc(C(=O)NCCCCN8CCN(c9ccccc9OC)CC8)cc7)nn6)cc5)cc4)nn3)cc2)CC1
InChIKey: KEOJOHYWCQCCER-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1047.32
Compound (SMILES): CN(C)Cc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12
InChIKey: ONFSOQGBCJODIS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 327.36, ALogP 3.57, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): NC(=O)[C@@H]1CCCN1Cc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12
InChIKey: SRLMYQWBLKPDRC-IBGZPJMESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 396.42, ALogP 2.96, HBA 5, HBD 1, PSA 85.77, QED 0.65
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(N)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: YCKPFIZUVGRVLD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 484.64, ALogP 5.07, HBA 4, HBD 1, PSA 69.88, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(=O)NC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: BZWWVIRBGPPRQF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.67, ALogP 5.33, HBA 4, HBD 1, PSA 55.89, QED 0.43
Compound (SMILES): COc1cccc(-c2coc3cc(O)ccc3c2=O)c1
InChIKey: SVIVXHGAPCFWCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma assessed as luciferase activity by transactivation assay
Measurement: EC50 = 22290 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): NNC(=O)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: PJSYGKQEHALGAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.34, ALogP 1.9, HBA 5, HBD 2, PSA 94.56, QED 0.32
Compound (SMILES): NNC(=O)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: ZRUPQGROZUIXAB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.78, ALogP 2.56, HBA 5, HBD 2, PSA 94.56, QED 0.32
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(=O)N(C)C)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: DLFHYNBGSVLXDR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 512.7, ALogP 5.67, HBA 4, HBD 0, PSA 47.1, QED 0.37
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccc(O)cc1O
InChIKey: ODLVGCCGMXGMGZ-RMKNXTFCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC
InChIKey: LTSJJOKAWSCMBC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: drug resistance (vincristine) in AML-2/D100 cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): COc1ccccc1-c1coc2cc(O)ccc2c1=O
InChIKey: AHLHZSCENKUUSF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): NCCNC(=O)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: IRLYTHFEAAIEGX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.84, ALogP 2.64, HBA 5, HBD 2, PSA 94.56, QED 0.61
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: XAUATGLGKLEUAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.32, ALogP 2.4, HBA 4, HBD 1, PSA 82.53, QED 0.73
Compound (SMILES): CN(C)C(=O)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: OUHPLYFBOFCGTB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.82, ALogP 3.66, HBA 4, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: VGECHHJNXOGESZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.91, ALogP 5.66, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(N)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KVPYTQSFSGJMNO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 4249 nM (pChEMBL 5.369999885559082)
Descriptors: MW 456.63, ALogP 5.55, HBA 4, HBD 1, PSA 52.81, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccc(C(N)=O)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: QQYYWTHLPOCWAB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 6176 nM (pChEMBL 5.210000038146973)
Descriptors: MW 484.64, ALogP 5.07, HBA 4, HBD 1, PSA 69.88, QED 0.46
Compound (SMILES): N=C(N)N/N=C/c1ccc(Cl)c(Cl)c1
InChIKey: QITKCQWRUKVTKJ-YIXHJXPBSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 231.09, ALogP 1.81, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): N=C(N)N/N=C/c1ccc(Br)c(Br)c1
InChIKey: VMYFCUKMGMFQNH-YIXHJXPBSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.99, ALogP 2.03, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(O)cc2O)c1
InChIKey: AACDPQIFRBEZFP-VMPITWQZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1OC
InChIKey: ZMMIEHPFMMRMMN-XVNBXDOJSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCNC(=O)CCCCC2CCSS2)=CC1=O)Cc1ccccc1OC
InChIKey: DMQUTDCZMKIKEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 673, ALogP 6.57, HBA 9, HBD 3, PSA 99.77, QED 0.06
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCNC(=O)CCCCC2CCSS2)=CC1=O)Cc1ccccc1OC
InChIKey: WUQZNYSVERYXKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 630.92, ALogP 5.4, HBA 9, HBD 3, PSA 99.77, QED 0.09
Compound (SMILES): CCN(CCCNC1=CC(=O)C(NCCCCCCNC(=O)CCCCC2CCSS2)=CC1=O)Cc1ccccc1OC
InChIKey: BLZFNCXLVXSHTJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 630.92, ALogP 5.4, HBA 9, HBD 3, PSA 99.77, QED 0.09
Compound (SMILES): N=C(N)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SYKKEBRXRXCNEC-AYSLTRBKSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 264.64, ALogP 2.18, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): CCCCN(C)C(=O)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: JQJZBTMMOWWNFL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.9, ALogP 4.83, HBA 4, HBD 0, PSA 59.75, QED 0.5
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: QSHXQGAJRMZAEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 343.77, ALogP 3.05, HBA 4, HBD 1, PSA 82.53, QED 0.72
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12
InChIKey: FQBGLDUQGLULLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.31, ALogP 2.54, HBA 4, HBD 1, PSA 82.53, QED 0.73
Compound (SMILES): CC(C(N)=O)c1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: HPAQWUDVEQKAIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 323.35, ALogP 2.96, HBA 4, HBD 1, PSA 82.53, QED 0.73
Compound (SMILES): CC(C(N)=O)c1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12
InChIKey: HTGIWQCIJZXTPR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 341.34, ALogP 3.1, HBA 4, HBD 1, PSA 82.53, QED 0.72
Compound (SMILES): NCc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: XCWHFSADYQMGEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 281.31, ALogP 2.83, HBA 4, HBD 1, PSA 65.46, QED 0.75
Compound (SMILES): NCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: CZGCSAUHHSTCBV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 315.76, ALogP 3.48, HBA 4, HBD 1, PSA 65.46, QED 0.75
Compound (SMILES): Cl.NCCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: LHJLJEHTGOAEPF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.78, ALogP 3.53, HBA 4, HBD 1, PSA 65.46, QED 0.73
Compound (SMILES): CCN(CCCNC1=CC(=O)C(NCCCNC(=O)CCCCC2CCSS2)=CC1=O)Cc1ccccc1OC
InChIKey: YZOGNKSLEXJYLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 588.84, ALogP 4.23, HBA 9, HBD 3, PSA 99.77, QED 0.12
Compound (SMILES): O=c1c(-c2ccc(F)cc2)coc2cc(O)ccc12
InChIKey: QSPKURPSCTYUBO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): C[C@H](Nc1cc(=O)oc2cc(OCc3ccccc3)ccc12)C(N)=O
InChIKey: OIFORSBJXPMZAX-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 338.36, ALogP 2.66, HBA 5, HBD 2, PSA 94.56, QED 0.67
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3cccc(O)c3)ccc12
InChIKey: DPWLNJLKZUDWPZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.32, ALogP 2.11, HBA 5, HBD 2, PSA 102.76, QED 0.7
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: ULGCVCJWEFBDKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 295.34, ALogP 3.09, HBA 4, HBD 1, PSA 51.47, QED 0.73
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12.CS(=O)(=O)O
InChIKey: ZNILTQJFNAYPDD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 329.78, ALogP 3.74, HBA 4, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): COc1cc(OC)cc(-c2coc3cc(O)ccc3c2=O)c1
InChIKey: WSSNVJXVWRIBQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HEK293 cells cotransfected with PPREx4-TK-luc assessed as activation of luciferase activity measured after 48 hrs by transactivation assay
Measurement: EC50 = 17170 nM (pChEMBL 4.760000228881836)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1
InChIKey: PCCZMNIBWCKFBC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.28, ALogP 3.2, HBA 5, HBD 0, PSA 57.9, QED 0.73
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12.CS(=O)(=O)O
InChIKey: WPAGBOLSRCOQAY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 313.33, ALogP 3.23, HBA 4, HBD 1, PSA 51.47, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(NC(=O)OC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UEUNIDSAYSDNGK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 514.67, ALogP 6.15, HBA 5, HBD 1, PSA 65.12, QED 0.37
Compound (SMILES): C/C(=N\N=C(N)N)c1ccc(Cl)c(Cl)c1
InChIKey: WSAFOSLUYCQLSH-LHHJGKSTSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 245.11, ALogP 1.99, HBA 2, HBD 2, PSA 76.76, QED 0.47
Compound (SMILES): N=C(N)N/N=C(\c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: VFGBIVIJQQKAFH-CPNJWEJPSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.18, ALogP 3.23, HBA 2, HBD 3, PSA 74.26, QED 0.46
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3cccnc3)ccc12
InChIKey: AIUTXEVMOYTOEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.31, ALogP 1.79, HBA 5, HBD 1, PSA 95.42, QED 0.72
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3ccncc3)ccc12
InChIKey: QQXSDAGYIQYIPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.31, ALogP 1.79, HBA 5, HBD 1, PSA 95.42, QED 0.72
Compound (SMILES): CNCCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: OOLOFDOIHIHOPL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.81, ALogP 3.79, HBA 4, HBD 1, PSA 51.47, QED 0.69
Compound (SMILES): O=C(O)C(=O)Nc1cc2ccccc2cc1C(O)O
InChIKey: SZHNOCGHSINJTD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 261.23, ALogP 0.85, HBA 4, HBD 4, PSA 106.86, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(NS(C)(=O)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZBPAXTBKDMNFAU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 3556 nM (pChEMBL 5.449999809265137)
Descriptors: MW 534.73, ALogP 5.34, HBA 5, HBD 1, PSA 72.96, QED 0.38