lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCc1ccccc1)Cn1c(=O)oc2ccc(Cl)cc21
InChIKey: CUULXWVGBFRPFD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.79, ALogP 3.38, HBA 4, HBD 0, PSA 38.38, QED 0.72
Compound (SMILES): COc1cc(Oc2ccc(S(=O)(=O)CC(C)C(=O)NO)cc2)cc(OC)c1OC
InChIKey: LUOBAMXDTNOZAD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 425.46, ALogP 2.42, HBA 8, HBD 2, PSA 120.39, QED 0.46
Compound (SMILES): COc1cc(Oc2ccc(SCC(C)C(=O)NO)cc2)cc(OC)c1OC
InChIKey: TZTMRGAOGRZNKP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 393.46, ALogP 3.74, HBA 7, HBD 2, PSA 86.25, QED 0.38
Compound (SMILES): OC(CNCCOc1ccc(-n2ccnc2)cc1)COc1ccccc1
InChIKey: XMLOXOFMPHIHFN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for beta1-receptor selectivity in canine cardiac tissue in anesthetized dogs
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.42, ALogP 2.28, HBA 6, HBD 2, PSA 68.54, QED 0.55
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCN(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: DYYJCAJRBQEMSD-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.52, ALogP 1.45, HBA 6, HBD 3, PSA 127.76, QED 0.53
Compound (SMILES): Nc1cccc2ncccc12
InChIKey: XMIAFAKRAAMSGX-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc(F)c(N2CCOCC2)c1
InChIKey: GJTBBHPPJLHWKQ-ULYATVDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 5 minutes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 372.42, ALogP 3.69, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COc1ccc(C(CN2CCCCC2)C2(O)CCCCC2)cc1
InChIKey: QMPGDOLJAMJNBP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.47, ALogP 3.96, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): COc1ccc(C(CN2CCOCC2)C2(O)CCCCC2)cc1
InChIKey: ITBUJYMQUWPXTP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 2.81, HBA 4, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1Br
InChIKey: CDSKYZNOPRUMAE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 356.3, ALogP 3.8, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1ccc2c(c1)OCO2
InChIKey: DRZSFOQHHTVBQV-APWZRJJASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for alphaIIb-beta3 integrin
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 493.52, ALogP 1.86, HBA 8, HBD 4, PSA 141.59, QED 0.46
Compound (SMILES): COC(=O)[C@@H](CCC(=O)N(C)C)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O
InChIKey: WRWZDARNHNBMDM-CMBIZLRMSA-N
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibitory concentration required against protein phosphatase 1 using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 543.71, ALogP 3.05, HBA 6, HBD 2, PSA 114.04, QED 0.26
Compound (SMILES): CC(=O)N[C@H](CS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: JCNVJZXOHPISSM-XGRSQTKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 704.93, ALogP 4, HBA 7, HBD 4, PSA 144.91, QED 0.22
Compound (SMILES): C[C@H]1O[C@@H](n2cc(I)c3c(Nc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YFCCHDRSKFPGSX-ADOTYWSXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.25, ALogP 2.12, HBA 8, HBD 4, PSA 112.66, QED 0.34
Compound (SMILES): C[C@H]1O[C@@H](n2cc(I)c3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ARJFWOWPNOLBMA-ADOTYWSXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 470.24, ALogP 2.56, HBA 7, HBD 3, PSA 92.43, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(I)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DSQICYOZULDGHA-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.25, ALogP 1.39, HBA 8, HBD 4, PSA 112.66, QED 0.43
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccnc1)[C@@H](O)C(C)(C)O2
InChIKey: DVTDRMLUZGAGDK-DLBZAZTESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 340.38, ALogP 2.29, HBA 5, HBD 2, PSA 88.52, QED 0.84
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1c(Cl)cccc1Cl)[C@@H](O)C(C)(C)O2
InChIKey: YSYJGFABOFVTIV-ZWKOTPCHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.28, ALogP 4.2, HBA 4, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): CN(C)CC(c1ccccc1Br)C1(O)CCCCC1
InChIKey: RXLTXBKNARFTEK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 326.28, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCCCC2)cc1
InChIKey: AVKJVFWDPNCBFB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.46, ALogP 3.82, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CN(C)CC(c1ccccc1Cl)C1(O)CCCCC1
InChIKey: OVSAXOVRTVDPOU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QUTCTTBGQRFQRQ-ZDXOVATRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 418.45, ALogP 2.45, HBA 8, HBD 4, PSA 112.66, QED 0.39
Compound (SMILES): C[C@@H]1C[C@@H](O)[C@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)O1
InChIKey: VVKDQEPLGJTRKZ-NFHUAXAMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 386.45, ALogP 4.51, HBA 6, HBD 2, PSA 72.2, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NS(C)(=O)=O
InChIKey: VGJJGVNGFKVNSV-NUHKNMDZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 708.92, ALogP 2.4, HBA 8, HBD 4, PSA 161.98, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: VJTDBRLHPYYFBZ-XLIONFOSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 451.53, ALogP 1.95, HBA 6, HBD 3, PSA 124.52, QED 0.53
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(C#N)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YHLVLAWEFCIZES-VPWKFZTBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.46, ALogP 3.35, HBA 8, HBD 3, PSA 116.22, QED 0.46
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CWAQUMZWZGTFON-HYYMDVBZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 436.9, ALogP 4.13, HBA 7, HBD 3, PSA 92.43, QED 0.45
Compound (SMILES): C[C@H]1O[C@@H](n2cc(I)c3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RJXAUUWXSBQABZ-KRQFVHPKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.3, ALogP 2.42, HBA 7, HBD 3, PSA 92.43, QED 0.61
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccc(F)c1
InChIKey: GRQOJSITCKHWEP-YKSBVNFPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for alphaIIb-beta3 integrin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 518.55, ALogP 3.83, HBA 4, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): O=C(c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(C(=O)NCCS(=O)(=O)O)c2cc(-c3ccc(F)cc3)ccc12
InChIKey: XGVRPEQTMRKHMA-MUUNZHRXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 590.66, ALogP 5.11, HBA 8, HBD 2, PSA 123.29, QED 0.2
Compound (SMILES): CCOC(=O)ON(C(=O)OCC)S(C)(=O)=O
InChIKey: MOWYJRBIQFEGEZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51647
Assay: Inhibitory activity against yeast aldehyde dehydrogenase (AIDH)
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.25, ALogP 0.49, HBA 7, HBD 0, PSA 99.21, QED 0.53
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)C[C@@H]1O
InChIKey: AGCJLQXQEHSKOS-UIAACRFSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.45, ALogP 4.51, HBA 6, HBD 2, PSA 72.2, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)C[C@@H]1O
InChIKey: NZLOCSLRXZVNNI-XUVXKRRUSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.45, ALogP 3.48, HBA 7, HBD 3, PSA 92.43, QED 0.47
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(Nc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OQEKDSGMUGBCGP-KEHKFPQLSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 471.34, ALogP 4.79, HBA 7, HBD 3, PSA 92.43, QED 0.4
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccc(F)cc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DXAYCJYCAHGALN-KEHKFPQLSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 438.43, ALogP 3.76, HBA 7, HBD 3, PSA 92.43, QED 0.45
Compound (SMILES): COC(=O)C1=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2C1=O.COC(=O)C1=C(c2ccccc2)c2ccc([N+](=O)[O-])cc2C1=O
InChIKey: PLTPSSHZJWHUKN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 618.55
Compound (SMILES): CC(C)C[C@H](CC[S+]([O-])c1ccc2ccccc2c1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: HBIOASKCQSACJZ-SIPOYVIUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity using recombinant human Calpain 1 with Suc-Leu-Tyr-MNA as substrate.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.6, ALogP 4.73, HBA 3, HBD 1, PSA 69.23, QED 0.43
Compound (SMILES): CC(C)C[C@@H](CCS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: ZIHDCWGBLPZTRG-YADHBBJMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity using recombinant human Calpain 1 with Suc-Leu-Tyr-MNA as substrate.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.6, ALogP 4.4, HBA 4, HBD 1, PSA 80.31, QED 0.54
Compound (SMILES): O=C(c1ccn2c1CSC2c1cccnc1)c1c[nH]c2cc(-c3ccc(F)cc3)ccc12
InChIKey: QQKLVMOIVVXRGA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 439.52, ALogP 6.2, HBA 4, HBD 1, PSA 50.68, QED 0.34
Compound (SMILES): C=C1CCC(C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)N(O)C=O)CC1
InChIKey: GZISYEQJJGPWOA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 494.61, ALogP 4.86, HBA 6, HBD 1, PSA 96.8, QED 0.2
Compound (SMILES): NC(=O)C1=C(c2ccccc2)c2ccccc2C1=O
InChIKey: NFMADGYJLRYPSL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 249.27, ALogP 2.17, HBA 2, HBD 1, PSA 60.16, QED 0.83
Compound (SMILES): CC(C)C[C@H](CCSc1ccc2ccccc2c1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: WUCMINQNTKBQNK-VXKWHMMOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity using recombinant human Calpain 1 with Suc-Leu-Tyr-MNA as substrate.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 399.6, ALogP 5.71, HBA 3, HBD 1, PSA 46.17, QED 0.39
Compound (SMILES): Nc1ccc2ncccc2c1
InChIKey: RJSRSRITMWVIQT-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): CN(C)CC(c1ccccc1O)C1(O)CCCCC1
InChIKey: RLHCJXZDGMECCF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 2.73, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3cccnc3)cc21
InChIKey: GGQQMRWVKMAVEO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.59, ALogP 5.45, HBA 7, HBD 0, PSA 73.02, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)N(CC1CCCCC1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: LDOHVDYPFKGCAF-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 644.82, ALogP 3.69, HBA 6, HBD 5, PSA 166.75, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)N(CC1CCCCC1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: IJBPAVCQGVFAKL-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 623.8, ALogP 3.64, HBA 6, HBD 5, PSA 163.09, QED 0.22
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C
InChIKey: OOOXXPKYELPWCH-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 618.78, ALogP 3.15, HBA 6, HBD 5, PSA 166.75, QED 0.19
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C
InChIKey: KDWKDCOYYOJJPC-GMQQYTKMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 597.76, ALogP 3.1, HBA 6, HBD 5, PSA 163.09, QED 0.21
Compound (SMILES): C(#Cc1ccccc1)CSc1nsnc1[C@@H]1CN2CC[C@H]1C2
InChIKey: WEDQUQGOGGNBGS-LSDHHAIUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositide hydrolysis in A9L cells expressing human m1 receptor
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 327.48, ALogP 3.1, HBA 5, HBD 0, PSA 29.02, QED 0.64
Compound (SMILES): C(#Cc1ccccc1)CSc1nsnc1[C@@H]1CN2CCC[C@H]1C2
InChIKey: HCABSDMEPTYQBN-JKSUJKDBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositide hydrolysis in A9L cells expressing human m1 receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 341.51, ALogP 3.49, HBA 5, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): Nc1cccc2cccnc12
InChIKey: WREVVZMUNPAPOV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: Enzymatic Assay: Enzymatic activity is measured by contacting the enzyme with a suitable substrate, such as fructose 1,6-bisphosphate, and measuring formation of a product such as dihydroxyacetone phosphate (DHAP) or glyceraldehyde 3-phosphate (GAP). If the activity is measurably lower in the presence of the candidate compound than in its absence, then the compound has FBA inhibitory activity and is a candidate antibiotic and antiparasitic compound. The compound may also be screened with recombinant or isolated Class I FBA (for example, of human or mammalian origin) to determine cross-inhibition.
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): Cc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1
InChIKey: LVWPNNVLRVHGRO-FKLNCEEKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 416.48, ALogP 3.79, HBA 7, HBD 3, PSA 92.43, QED 0.47
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1[C@@H]1CN2CCC[C@H]1C2
InChIKey: LQHGTGMQNZDTCG-JKSUJKDBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositide hydrolysis in A9L cells expressing human m1 receptor
Measurement: EC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 325.44, ALogP 2.78, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1[C@H]1CN2CCC[C@H]1C2
InChIKey: LQHGTGMQNZDTCG-HOTGVXAUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositide hydrolysis in A9L cells expressing human m1 receptor
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 325.44, ALogP 2.78, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1ccc2c(c1)OCO2
InChIKey: DRZSFOQHHTVBQV-VQIMIIECSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for alphaIIb-beta3 integrin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 493.52, ALogP 1.86, HBA 8, HBD 4, PSA 141.59, QED 0.46
Compound (SMILES): NC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BWNFRRROBVAMGH-ZDXOVATRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 417.47, ALogP 2.42, HBA 8, HBD 4, PSA 118.45, QED 0.39
Compound (SMILES): [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MQQQFNSCNYGQRJ-ZDXOVATRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 443.47, ALogP 3.77, HBA 8, HBD 3, PSA 141.19, QED 0.24
Compound (SMILES): O=C1Cc2c([nH]c3c(Br)cccc23)-c2ccccc2N1
InChIKey: YKGKBQYSHBGZQB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): COc1cc(Oc2ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)NO)cc2)cc(OC)c1OC
InChIKey: DCDJWNFOPNVBIM-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin)
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 512.61, ALogP 2.89, HBA 9, HBD 2, PSA 123.63, QED 0.41
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(OC)ccc2OC)C(=O)N1
InChIKey: LBQUSUPCYKIDFL-DSITVLBTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin)
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 541.65, ALogP 2.8, HBA 7, HBD 4, PSA 135.22, QED 0.3
Compound (SMILES): CCOc1ccc(CCC[C@H]2C(=O)N[C@H](C(=O)NC)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc1
InChIKey: HFKQCTSECBMUHK-ZNZIZOMTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 525.65, ALogP 3.18, HBA 6, HBD 4, PSA 125.99, QED 0.31
Compound (SMILES): CCCS(=O)(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1
InChIKey: QBBCJCXKSNFWBV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 444, ALogP 4.85, HBA 5, HBD 1, PSA 80.31, QED 0.59
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1C1CN2CCC1CC2
InChIKey: SNSMIIQEKVYNOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositide hydrolysis in A9L cells expressing human m1 receptor
Measurement: EC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.44, ALogP 2.78, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): C(#Cc1ccccc1)CSc1nsnc1[C@H]1CN2CCC[C@H]1C2
InChIKey: HCABSDMEPTYQBN-HOTGVXAUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositide hydrolysis in A9L cells expressing human m1 receptor
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 341.51, ALogP 3.49, HBA 5, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LJEYLEOLOKYAQZ-HYYMDVBZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 436.9, ALogP 4.13, HBA 7, HBD 3, PSA 92.43, QED 0.45
Compound (SMILES): COC(=O)C1=C(c2ccccc2)c2cc(C)ccc2C1=O.COC(=O)C1=C(c2ccccc2)c2ccc(C)cc2C1=O
InChIKey: FMTKVFMCJBIQLL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 556.61
Compound (SMILES): O=C(O)CCSC1=CC(=O)c2ccccc2C1=O
InChIKey: FSELXDDMIGSPLC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Binding affinity to MKK7 (unknown origin) expressed in HEK293 cells assessed as dissociation constant by kinomescan method
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 262.29, ALogP 2.16, HBA 4, HBD 1, PSA 71.44, QED 0.9
Compound (SMILES): C[C@H]1O[C@@H](n2c(Br)c(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OJEMOWQMXDBASS-XZVZJOHJSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.35, ALogP 4.24, HBA 7, HBD 3, PSA 92.43, QED 0.4
Compound (SMILES): Cc1nc(Nc2ccccc2)c2c(-c3ccccc3)cn([C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)c2n1
InChIKey: QTALEPUVMQMVON-VPWKFZTBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 416.48, ALogP 3.79, HBA 7, HBD 3, PSA 92.43, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccco4)CC3)[C@@H]1CO2
InChIKey: SYULCMQGHBLEEJ-GOANZFJNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 453.54, ALogP 3.13, HBA 8, HBD 0, PSA 68.9, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BOYZSDZEODWABV-VMUDFCTBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.36, ALogP 0.79, HBA 8, HBD 4, PSA 112.66, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1
InChIKey: PKDBEAMJXHHICQ-VPWKFZTBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.48, ALogP 3.49, HBA 8, HBD 3, PSA 101.66, QED 0.44
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ATLPXCNQNMEEGX-FKLNCEEKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.48, ALogP 3.35, HBA 7, HBD 3, PSA 92.43, QED 0.46
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DGKCPYKOIYENCQ-DVHMWJAFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.5, ALogP 3.48, HBA 7, HBD 3, PSA 92.43, QED 0.61
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2ccc(Cl)cc2)C(=O)N1
InChIKey: NMAKKNGSMZZSBP-SGNDLWITSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 516.04, ALogP 3.44, HBA 5, HBD 4, PSA 116.76, QED 0.35
Compound (SMILES): COc1ccc(C2=C(C(N)=O)C(=O)c3ccccc32)cc1
InChIKey: IMLUVBRWDDJIOV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.3, ALogP 2.18, HBA 3, HBD 1, PSA 69.39, QED 0.88
Compound (SMILES): COC(=O)C1=C(c2ccccc2)c2c(OC)cccc2C1=O
InChIKey: QWWAGFSYBAFLFG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 294.31, ALogP 2.87, HBA 4, HBD 0, PSA 52.6, QED 0.64
Compound (SMILES): CNC(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: HWJFDGDXWNQBFR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 496.57, ALogP 5.86, HBA 6, HBD 1, PSA 68.92, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc(Br)c2-c2ccc(F)cc2)cc1
InChIKey: FJVLFULBBXMDBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.32, ALogP 5.39, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): O=C(c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(Cn2ncnn2)c2cc(-c3ccc(F)cc3)ccc12
InChIKey: OUZOZXURBJKSNR-MUUNZHRXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 521.58, ALogP 5.16, HBA 9, HBD 0, PSA 83.42, QED 0.28
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(OC)c(OC)c(OC)c2)C(=O)N1
InChIKey: XSFCSVRJCFLQJI-SGNDLWITSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 571.67, ALogP 2.81, HBA 8, HBD 4, PSA 144.45, QED 0.27
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2ccc(OC)c(OC)c2)C(=O)N1
InChIKey: WFARRRAQEGQWNJ-SGNDLWITSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 541.65, ALogP 2.8, HBA 7, HBD 4, PSA 135.22, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCSCC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: KQXZHGMAVQYCLA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.65, ALogP 4.57, HBA 7, HBD 1, PSA 96.8, QED 0.19
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1
InChIKey: IXAIGCQWYVKFMN-SGNDLWITSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 617.59, ALogP 4.82, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YPWISWJHVQIXIL-DVHMWJAFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 402.45, ALogP 3.48, HBA 7, HBD 3, PSA 92.43, QED 0.48
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GECRFNXDRVRYGJ-HYYMDVBZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.45, ALogP 3.19, HBA 8, HBD 4, PSA 112.66, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC4(CC3)OCCO4)N(O)C=O)cc2)c2ccccc2n1
InChIKey: IDKUTWZTCGVYET-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 540.64, ALogP 4.05, HBA 8, HBD 1, PSA 115.26, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: HAKDXLDJTCFTIE-HFTWOUSFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.6, ALogP 4.13, HBA 8, HBD 2, PSA 129.39, QED 0.19
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: WIPFEYGPVCRXNS-ZVAACIFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibitory activity of dopamine transporter using [3H]WIN-35428 as radioligand was determined
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 658.49, ALogP 7.25, HBA 5, HBD 0, PSA 87.53, QED 0.08
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccccc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: PJJUVVQHQLAPRY-LWCGHFMUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter using [3H]citalopram as radioligand was determined
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 491.58, ALogP 5.71, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: XOAKRYSSJJAKLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 278.31, ALogP 3.34, HBA 2, HBD 2, PSA 54.12, QED 0.72
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: ODPDWLUYVWCNHO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 551.71, ALogP 4.79, HBA 7, HBD 1, PSA 100.04, QED 0.16
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1Cl)[C@@H](O)C(C)(C)O2
InChIKey: HSNXWBWNKQWFON-ZWKOTPCHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 408.28, ALogP 4.2, HBA 4, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2ccccc2)c2ccccc2C1=O
InChIKey: FXQIHDKTUNWVRH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGF-mediated tyrosine phosphorylation
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 264.28, ALogP 2.86, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cc(Cl)cc(Cl)c1Cl)[C@@H](O)C(C)(C)O2
InChIKey: HWEIFQGXMQNOJP-ZWKOTPCHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 442.73, ALogP 4.85, HBA 4, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: YFYQFPIGOKJLFD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 510.61, ALogP 4.26, HBA 7, HBD 1, PSA 113.87, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC4(CC3)OCCO4)N(O)C=O)cc2)c2ccccc2n1
InChIKey: KBRVEWFSDCONMH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 554.67, ALogP 4.44, HBA 8, HBD 1, PSA 115.26, QED 0.22
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: QBIHWFSRXVWUDN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.59, ALogP 3.87, HBA 7, HBD 1, PSA 113.87, QED 0.27
Compound (SMILES): NCCNc1ccnc2ccccc12
InChIKey: VFWKJZJCYMNIRF-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 = 448000 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 187.25, ALogP 1.61, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O
InChIKey: RDLNLWFRLNSNIR-CVTZZJHUSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.64, ALogP 3.69, HBA 5, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): O=C(C[C@@H](O)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: OFKDXERWJCPSAE-SECBINFHSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 263.08, ALogP 2.01, HBA 3, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): C/C(=C\C(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: QJGKRECKVHPZFV-GQCTYLIASA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.09, ALogP 3.21, HBA 2, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): O=C(O)/C=C/C(=O)c1ccc(F)c(F)c1
InChIKey: VXEIUAVCQAVVOW-ONEGZZNKSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: compound was evaluated for inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 212.15, ALogP 1.79, HBA 2, HBD 1, PSA 54.37, QED 0.61
Compound (SMILES): CC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: LFVIGPLSBDXHSL-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 261.1, ALogP 3.29, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N[C@@H](C)C(=O)O
InChIKey: JTOZWTDCDPQQIV-QIBNFDNFSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using phosphorylase-a assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 444.57, ALogP 3.11, HBA 4, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): COC(=O)C1=C(c2ccccc2)c2ccncc2C1=O
InChIKey: OCRSZPAAGGFWFA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 265.27, ALogP 2.25, HBA 4, HBD 0, PSA 56.26, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NS(C)(=O)=O
InChIKey: LYXPKYLWOJGHAC-CMMBNUEMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 712.93, ALogP 1.72, HBA 9, HBD 4, PSA 161.98, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: BVQJLICESKJIJB-IADYIPOJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.63, ALogP 4.52, HBA 8, HBD 2, PSA 129.39, QED 0.17
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: VDOSRWCTGZRCFD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 508.6, ALogP 4.18, HBA 7, HBD 1, PSA 113.87, QED 0.2
Compound (SMILES): CNc1ccc2ccccc2n1
InChIKey: POVSMFKXVSNGSU-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 1370000 nM (pChEMBL 2.859999895095825)
Descriptors: MW 158.2, ALogP 2.28, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): C=C(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: LOELHYSRDJEZMA-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 259.09, ALogP 3.21, HBA 2, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)CC1
InChIKey: DPOIZQRENSINPW-QHHAFSJGSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(40-60)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.5, ALogP 4.96, HBA 5, HBD 1, PSA 76.07, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4cccs4)CC3)[C@@H]1CO2
InChIKey: JBOWHEDUACRXHK-KJMIXQDXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 469.61, ALogP 3.6, HBA 8, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): O=C1C[C@H](Cc2ccccc2)N1C(=O)NCc1ccncc1
InChIKey: WTDJHUWWBPOBQV-HNNXBMFYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 295.34, ALogP 2.13, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CN(C)CCNc1ccnc2cc(Cl)ccc12
InChIKey: YFSUTRPECZEFJM-UHFFFAOYSA-N
Target: Fermitin family homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQL6
Assay: Inhibition of His6-tagged KIND1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 249.75, ALogP 2.86, HBA 3, HBD 1, PSA 28.16, QED 0.9