lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2c(NCc3ccccc3)cccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: WTPLIJMXPIILJW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 382.43, ALogP 3.23, HBA 7, HBD 2, PSA 90.24, QED 0.5
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2cccc(C(c3c(O)oc4c(c3=O)CCCCCC4)C3CC3)c2)c1
InChIKey: RNQTYSLFZPWCAS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 504.61, ALogP 5.22, HBA 6, HBD 2, PSA 120.4, QED 0.47
Compound (SMILES): O=c1c2c(oc(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cccc4cccnc34)c1)C1CC1)CCCCCC2
InChIKey: JUAWRCUWVAJJIT-AREMUKBSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 530.65, ALogP 5.9, HBA 6, HBD 2, PSA 109.5, QED 0.32
Compound (SMILES): Nc1nc2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12
InChIKey: NIZXSXMPQDEUGH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 295.28, ALogP 1.75, HBA 6, HBD 1, PSA 78.21, QED 0.58
Compound (SMILES): Cc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: MMPATMDCBUZKKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.31, ALogP 1.92, HBA 6, HBD 1, PSA 78.21, QED 0.58
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1
InChIKey: WBZOUMUPXZAPEF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 537.63, ALogP 5.13, HBA 7, HBD 2, PSA 122.91, QED 0.4
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: NOYADQYONLFGMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 507.65, ALogP 5.91, HBA 5, HBD 2, PSA 96.61, QED 0.41
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)OCCCc1c[nH]cn1
InChIKey: KGXJHUVXYVKIPB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 327.31, ALogP 3.29, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): Nc1ccc(CNC(=O)OCCCc2c[nH]cn2)cc1
InChIKey: YLWSHUHEOAKOBV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 274.32, ALogP 1.85, HBA 4, HBD 3, PSA 93.03, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1OC
InChIKey: DXPPSGZWDKIKAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 539.65, ALogP 5.36, HBA 7, HBD 2, PSA 115.07, QED 0.4
Compound (SMILES): C#CCn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21
InChIKey: YAVYHPKGKNQGSW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 316.32, ALogP 1.43, HBA 6, HBD 0, PSA 61.3, QED 0.53
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(C(F)(F)F)c(C(F)(F)F)c3)c1)C1CC1)CCCCCC2
InChIKey: GCJOKTSHIPTQAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 615.59, ALogP 7.38, HBA 5, HBD 2, PSA 96.61, QED 0.28
Compound (SMILES): CC(=O)c1c(O)n(O)c2cc(NC(=O)Nc3cccc(C(=O)O)c3)ccc12
InChIKey: AWEOKSFHCOKLMC-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.33, ALogP 3.13, HBA 6, HBD 5, PSA 140.89, QED 0.35
Compound (SMILES): CC(C)C(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: LKWOENQGRXKRQP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 532.66, ALogP 6.14, HBA 6, HBD 2, PSA 109.5, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: YKIRCJJHYFQESU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.53, ALogP 3.92, HBA 5, HBD 2, PSA 96.61, QED 0.77
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCOC(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: JUCMXSKRJAYSAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 613.18, ALogP 8.05, HBA 6, HBD 1, PSA 73.58, QED 0.16
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(=O)N(C)C(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: KJERMCGZUOOLBP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 640.21, ALogP 7.49, HBA 6, HBD 1, PSA 84.66, QED 0.17
Compound (SMILES): CC(=O)N(CCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(C)C(=O)O
InChIKey: SFXQZNSONSORHP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 654.23, ALogP 7.88, HBA 6, HBD 1, PSA 84.66, QED 0.16
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCNC(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: GSRYYWPJQBXTMV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 612.2, ALogP 7.63, HBA 6, HBD 2, PSA 76.38, QED 0.16
Compound (SMILES): O=C(Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1)c1ccc2ccccc2c1
InChIKey: LGNVQIXVQWIJPW-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.44, ALogP 5.22, HBA 5, HBD 3, PSA 91.56, QED 0.27
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: TYICRGMXQPUREK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 551.71, ALogP 6.53, HBA 6, HBD 2, PSA 105.84, QED 0.28
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c1)C1CC1)CCCCCC2
InChIKey: VKFZRZZTZMBOEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 547.6, ALogP 6.37, HBA 5, HBD 2, PSA 96.61, QED 0.37
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: RHGFMQZQYHOZGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 515.72, ALogP 6.65, HBA 5, HBD 2, PSA 96.61, QED 0.31
Compound (SMILES): CCC(=O)c1c(O)n(O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc12
InChIKey: PIQRROMZTHZMAK-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 373.8, ALogP 4.47, HBA 5, HBD 4, PSA 103.59, QED 0.4
Compound (SMILES): C=CCNC(=O)N[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: DWUAIAOAUXYSMK-IHRKKFBRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.54, ALogP 3.79, HBA 3, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): CCC(OCCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)O
InChIKey: JCBSPQXPBDDSEZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 627.21, ALogP 8.44, HBA 6, HBD 1, PSA 73.58, QED 0.15
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2
InChIKey: IMGYHMWKXPOZTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.6, ALogP 5.35, HBA 5, HBD 2, PSA 96.61, QED 0.5
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: XOQCYHGKRNQGKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.58, ALogP 4.7, HBA 5, HBD 2, PSA 96.61, QED 0.64
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3c(Cl)cccc3Cl)c1)C1CC1)CCCCCC2
InChIKey: OFWXUBNZTUCUEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 548.49, ALogP 6.65, HBA 5, HBD 2, PSA 96.61, QED 0.36
Compound (SMILES): CCCCS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: YPBVXEUYUQNYLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 459.61, ALogP 5.09, HBA 5, HBD 2, PSA 96.61, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1
InChIKey: IOBXTEVGZJYPFM-JLHYYAGUSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 432.86, ALogP 5.12, HBA 5, HBD 3, PSA 91.56, QED 0.23
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(=O)SC)CC1
InChIKey: ZYFFPUYDMLLXMK-QRTMHTFLSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.56, ALogP 4.38, HBA 4, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): CC(C)CC(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: YQNOXGAZMZYQEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 513.63, ALogP 6.12, HBA 5, HBD 2, PSA 96.61, QED 0.4
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c1)C1CC1)CCCCCC2
InChIKey: XYRNKEFATYPVTG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 548.49, ALogP 6.65, HBA 5, HBD 2, PSA 96.61, QED 0.36
Compound (SMILES): O=C(O)C(=O)/C=C(\O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIKey: VQORVIRHFMXBSL-STZFKDTASA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza virus RNP
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 413.9, ALogP 4.26, HBA 4, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1)c1cccs1
InChIKey: ISEQZVPUNKCSSM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.41, ALogP 4.13, HBA 6, HBD 3, PSA 91.56, QED 0.37
Compound (SMILES): CCCCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: UZZNRAUXEFSJJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 520.65, ALogP 6, HBA 6, HBD 2, PSA 120.4, QED 0.38
Compound (SMILES): CCC(=O)c1c(O)n(O)c2cc(NC(=O)Nc3ccccc3Cl)ccc12
InChIKey: OFLBQMCGPJXXAT-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.8, ALogP 4.47, HBA 5, HBD 4, PSA 103.59, QED 0.4
Compound (SMILES): CCC(=O)c1c(O)n(O)c2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc12
InChIKey: OAJQELHUMNKOCX-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 393.23, ALogP 4.74, HBA 5, HBD 3, PSA 91.56, QED 0.44
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1
InChIKey: QVKWVFCKHMNJEQ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 431.4, ALogP 4.16, HBA 6, HBD 5, PSA 140.89, QED 0.24
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(COCCC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: KDRQFLWYPGUXGP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 599.15, ALogP 8.01, HBA 6, HBD 1, PSA 73.58, QED 0.16
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CSCCC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: COZPYVWTDTZGTN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 615.22, ALogP 8.73, HBA 6, HBD 1, PSA 64.35, QED 0.15
Compound (SMILES): CCC(OCCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)NS(C)(=O)=O
InChIKey: GIGUYVMODSMFQE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 704.31, ALogP 7.43, HBA 8, HBD 1, PSA 99.52, QED 0.14
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cccs3)c1)C1CC1)CCCCCC2
InChIKey: SKQQROOTXODLMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 485.63, ALogP 5.41, HBA 6, HBD 2, PSA 96.61, QED 0.49
Compound (SMILES): C=CCOC(=O)N[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: JVCNBEKOOOPXNX-IHRKKFBRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 422.53, ALogP 4.22, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: FHAHURNGIVLDQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 509.62, ALogP 5.36, HBA 6, HBD 2, PSA 105.84, QED 0.44
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(C(c2c(O)oc3c(c2=O)CCCCCC3)C2CC2)c1
InChIKey: OJOGFYKVHCUTBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 429.54, ALogP 4.43, HBA 5, HBD 2, PSA 96.61, QED 0.71
Compound (SMILES): O=c1c2c(oc(O)c1[C@H](c1cccc(NS(=O)(=O)c3cccc4cccnc34)c1)C1CC1)CCCCCC2
InChIKey: JUAWRCUWVAJJIT-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 530.65, ALogP 5.9, HBA 6, HBD 2, PSA 109.5, QED 0.32
Compound (SMILES): CC(C)CC1=N/C(=C\c2ccc(F)cc2)C(=O)N(O)C1=O
InChIKey: RWESAIHPWZKTLT-JYRVWZFOSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 290.29, ALogP 2.41, HBA 4, HBD 1, PSA 69.97, QED 0.53
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c1)C1CC1)CCCCCC2
InChIKey: QOQHQOWCJPWZGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 547.6, ALogP 6.37, HBA 5, HBD 2, PSA 96.61, QED 0.37
Compound (SMILES): O=C(NCC1CC1)OCCCc1c[nH]cn1
InChIKey: HBCRJEMVQISNEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 223.28, ALogP 1.48, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): O=C(O)C(=O)CCc1ccccc1
InChIKey: PPKAIMDMNWBOKN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 178.19, ALogP 1.27, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](OC(=O)NCCO)CC1
InChIKey: KRMMNVYQRZEFBH-DQMBHMMVSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 426.51, ALogP 3.02, HBA 5, HBD 3, PSA 96.89, QED 0.6
Compound (SMILES): CC(C)C(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: FDBMQZFGLNMCLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.6, ALogP 5.73, HBA 5, HBD 2, PSA 96.61, QED 0.45
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
InChIKey: NZOONKHCNQFYCI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: The compound was tested for the inhibition of binding of [125I]- L- 691,831 binding to 5-lipoxygenase activating protein
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): O=C(Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1)c1cnc2ccccc2n1
InChIKey: DGGWPOLBNNKTSF-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 424.42, ALogP 4.01, HBA 7, HBD 3, PSA 117.34, QED 0.3
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c1)C1CC1)CCCCCC2
InChIKey: OKJAQAXBTWOCKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 547.6, ALogP 6.37, HBA 5, HBD 2, PSA 96.61, QED 0.37
Compound (SMILES): CN(Cc1ccccc1)C(=O)OCCCc1c[nH]cn1
InChIKey: XWJGYIXBAWQEBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 273.34, ALogP 2.61, HBA 3, HBD 1, PSA 58.22, QED 0.82
Compound (SMILES): CCCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: RKKXLJSFTPRDSM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 506.62, ALogP 5.61, HBA 6, HBD 2, PSA 120.4, QED 0.43
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc4ccccc4c3)c1)C1CC1)CCCCCC2
InChIKey: QJAJQLXUTPRZBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 529.66, ALogP 6.5, HBA 5, HBD 2, PSA 96.61, QED 0.3
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(C(=O)c4ccccc4)c(O)n(O)c3c2)no1
InChIKey: SUZYZAUFEBEJFW-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 377.36, ALogP 3.36, HBA 7, HBD 3, PSA 117.59, QED 0.37
Compound (SMILES): O=C(Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1)c1ccccc1
InChIKey: DTEXPTGYCIEZRU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.38, ALogP 4.07, HBA 5, HBD 3, PSA 91.56, QED 0.37
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NCC(c3ccccc3)c3ccccc3)nc3ccccc3n12
InChIKey: DGGBTTQRSUZHEO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane using [3H]-CHA at 20 uM
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 457.54, ALogP 5.28, HBA 6, HBD 1, PSA 64.22, QED 0.37
Compound (SMILES): CCC(=O)c1c(O)n(O)c2cc(NC(=O)c3cccs3)ccc12
InChIKey: MZDQVIJXPPQZEP-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 330.37, ALogP 3.49, HBA 6, HBD 3, PSA 91.56, QED 0.5
Compound (SMILES): CCCC(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: UJHPSSIRIQYFHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 532.66, ALogP 6.29, HBA 6, HBD 2, PSA 109.5, QED 0.29
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCOC(C)c2nn[nH]n2)n3Cc2ccc(Cl)cc2)S1
InChIKey: GKQYYVGEGDRSBE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Tested against 5-lipoxygenase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 637.21, ALogP 7.85, HBA 8, HBD 1, PSA 90.74, QED 0.15
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCOC(C)C(=O)NS(C)(=O)=O)n3Cc2ccc(Cl)cc2)S1
InChIKey: MGWWCJFAOCCNPW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 690.29, ALogP 7.04, HBA 8, HBD 1, PSA 99.52, QED 0.15
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccccc3Cl)c1)C1CC1)CCCCCC2
InChIKey: LUTAJSYBJQSAQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 514.04, ALogP 6, HBA 5, HBD 2, PSA 96.61, QED 0.42
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCOCCC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: ANAOOXHMVINFDW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 613.18, ALogP 8.05, HBA 6, HBD 1, PSA 73.58, QED 0.14
Compound (SMILES): CC[C@H](CSCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)O
InChIKey: CSMUMGBDUUSWKP-XSWBTSGESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 643.27, ALogP 9.36, HBA 6, HBD 1, PSA 64.35, QED 0.15
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1
InChIKey: CSUKPQVMRKQBSB-JOCHJYFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 483.59, ALogP 4.08, HBA 7, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cccc(Cl)c3Cl)c1)C1CC1)CCCCCC2
InChIKey: CCMZLKVWROOPMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 548.49, ALogP 6.65, HBA 5, HBD 2, PSA 96.61, QED 0.36
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c1)C1CC1)CCCCCC2
InChIKey: IRWZLCPCRDRYIO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 524.6, ALogP 5.26, HBA 7, HBD 2, PSA 139.75, QED 0.32
Compound (SMILES): CCCCC(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: WINNFDUWGPPOBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 513.63, ALogP 6.27, HBA 5, HBD 2, PSA 96.61, QED 0.37
Compound (SMILES): CC(=O)c1c(O)n(O)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc12
InChIKey: IDLFAZPSQXUXFF-RMKNXTFCSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 370.79, ALogP 4.09, HBA 5, HBD 3, PSA 91.56, QED 0.37
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1
InChIKey: CSUKPQVMRKQBSB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 483.59, ALogP 4.08, HBA 7, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): [N-]=[N+]=Nc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)oc4c(c3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: CTTJBBZLQWEHRM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 520.61, ALogP 6.29, HBA 6, HBD 2, PSA 145.37, QED 0.21
Compound (SMILES): CCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: ULRNZWUMNJXISM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 492.6, ALogP 5.22, HBA 6, HBD 2, PSA 120.4, QED 0.49
Compound (SMILES): CC(C)C(c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: MSPKBDSHENZXSJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.06, ALogP 6.25, HBA 5, HBD 2, PSA 96.61, QED 0.4
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(Br)cc3)c1)C1CC1)CCCCCC2
InChIKey: KIFVSTUVPPTSPG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 558.49, ALogP 6.11, HBA 5, HBD 2, PSA 96.61, QED 0.38
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: AYZGBDUXVJCUNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.63, ALogP 5.66, HBA 5, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: CDWYOPDREJTKQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 494.61, ALogP 4.93, HBA 6, HBD 3, PSA 122.63, QED 0.42
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cccc4ccccc34)c1)C1CC1)CCCCCC2
InChIKey: JOGQYYSSUJZTPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 529.66, ALogP 6.5, HBA 5, HBD 2, PSA 96.61, QED 0.3
Compound (SMILES): CC(C)CC(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: NFHZJXYEEPTVBN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 546.69, ALogP 6.53, HBA 6, HBD 2, PSA 109.5, QED 0.27
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)C3CCCCC3)c1)C1CC1)CCCCCC2
InChIKey: PZBIYZSZFJEYLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 485.65, ALogP 5.62, HBA 5, HBD 2, PSA 96.61, QED 0.55
Compound (SMILES): CC(C)CC(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: HABWGFQXGJRKQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 499.63, ALogP 4.72, HBA 7, HBD 2, PSA 114.43, QED 0.49
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccccc3F)c1)C1CC1)CCCCCC2
InChIKey: GAMIYCLEAZWQAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 497.59, ALogP 5.49, HBA 5, HBD 2, PSA 96.61, QED 0.47
Compound (SMILES): CCC(=O)c1c(O)n(O)c2cc(NC(=O)c3cnc4ccccc4n3)ccc12
InChIKey: SVLXVMIWXRYLMT-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.37, ALogP 3.37, HBA 7, HBD 3, PSA 117.34, QED 0.37
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(F)cc3F)c1)C1CC1)CCCCCC2
InChIKey: VRNDIPGFILKTTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 515.58, ALogP 5.63, HBA 5, HBD 2, PSA 96.61, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCC3)C2CC2)c1
InChIKey: RODMNTVWOFGHQY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.5, ALogP 3.53, HBA 5, HBD 2, PSA 96.61, QED 0.74
Compound (SMILES): CCCC(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: LLMTYJLMNZMATO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 499.6, ALogP 5.88, HBA 5, HBD 2, PSA 96.61, QED 0.42
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3Cl)c1)C1CC1)CCCCCC2
InChIKey: ZHDQDBCUXNMPJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 582.93, ALogP 7.31, HBA 5, HBD 2, PSA 96.61, QED 0.3
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: FKUHCZHJZWOCRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 522.67, ALogP 5.41, HBA 6, HBD 2, PSA 99.85, QED 0.43
Compound (SMILES): O=C(c1ccccc1)c1c(O)n(O)c2cc(NS(=O)(=O)c3cccs3)ccc12
InChIKey: UYVIMBKKSYDOGA-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 414.46, ALogP 3.68, HBA 7, HBD 3, PSA 108.63, QED 0.34
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)c1)C1CC1)CCCCCC2
InChIKey: NNNRJAWTWJSDSJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 548.49, ALogP 6.65, HBA 5, HBD 2, PSA 96.61, QED 0.36
Compound (SMILES): CCCC(c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: QMJIUGVUFJPDBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.06, ALogP 6.39, HBA 5, HBD 2, PSA 96.61, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1)c1ccc(Cl)cc1Cl
InChIKey: TZNARLVBTOCKBQ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 441.27, ALogP 5.37, HBA 5, HBD 3, PSA 91.56, QED 0.29
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(Cl)cc3)c1)C1CC1)CCCCCC2
InChIKey: XHHYDBYLJJOWLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 514.04, ALogP 6, HBA 5, HBD 2, PSA 96.61, QED 0.42
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2
InChIKey: CJHRPARPKUPGLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 480.59, ALogP 4.74, HBA 6, HBD 2, PSA 109.5, QED 0.53
Compound (SMILES): CCC(=O)c1c(O)n(O)c2cc(NC(=O)Nc3ccccc3)ccc12
InChIKey: ORFUKKLWBBRHAW-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.35, ALogP 3.82, HBA 5, HBD 4, PSA 103.59, QED 0.43
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ncccn3)c1)C1CC1)CCCCCC2
InChIKey: LMGJQNVWIRQLDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 481.57, ALogP 4.14, HBA 7, HBD 2, PSA 122.39, QED 0.51
Compound (SMILES): O=C(c1ccccc1)c1c(O)n(O)c2cc(NC(=O)C3CCCCC3)ccc12
InChIKey: KTBZMJNRBAMQEU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 378.43, ALogP 4.33, HBA 5, HBD 3, PSA 91.56, QED 0.47
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(C2CCCCC2)cc1
InChIKey: JVAZYWSCAFIAMM-UVTDQMKNSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza virus RNP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.32, ALogP 3.29, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccccc1
InChIKey: QXZSEJLYYQDPRN-VURMDHGXSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza virus RNP
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 192.17, ALogP 1.24, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): Cc1cccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)c1
InChIKey: WBWXHIDWORQIJS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 292.3, ALogP 1.64, HBA 5, HBD 1, PSA 72.16, QED 0.58
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: UUODQJJEITZOBY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 278.27, ALogP 1.33, HBA 5, HBD 1, PSA 72.16, QED 0.57
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCCCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O
InChIKey: PENRQVQQEGPKSY-YSTUSHMSSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibitory concentration against VLA-4 receptor using human VCAM-VLA-4 binding assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 502.61, ALogP 1.35, HBA 6, HBD 6, PSA 170.85, QED 0.35
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: AQDZSPFFMWBAMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.61, ALogP 5.05, HBA 6, HBD 3, PSA 133.91, QED 0.39
Compound (SMILES): COc1ccccc1C(=O)N(C)CC1(c2ccccc2)CCC(=O)CC1
InChIKey: KEMPAKJLWYEOFS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.45, ALogP 3.85, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N/C1=C/CCCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O
InChIKey: BCLDOKZEBZCGAU-XQVDWLNNSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibitory concentration against VLA-4 receptor using human VCAM-VLA-4 binding assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 500.6, ALogP 1.47, HBA 6, HBD 6, PSA 170.85, QED 0.36
Compound (SMILES): CC(C)C(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: IEBXGLCCSIIGCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 506.62, ALogP 5.46, HBA 6, HBD 2, PSA 120.4, QED 0.46
Compound (SMILES): O=c1n(-c2cccc(F)c2)nc2c(NC3CCCCC3)nc3ccccc3n12
InChIKey: PXJDBNRVKHKYTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 377.42, ALogP 3.92, HBA 6, HBD 1, PSA 64.22, QED 0.59
Compound (SMILES): Cc1cccc(-n2nc3c(NC4CCCCC4)nc4ccccc4n3c2=O)c1
InChIKey: AMXKVGAJMUQALJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.46, ALogP 4.09, HBA 6, HBD 1, PSA 64.22, QED 0.59
Compound (SMILES): CCC(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: IJEXPAQIPFKTDH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 333.35, ALogP 2.38, HBA 6, HBD 1, PSA 81.29, QED 0.62
Compound (SMILES): C=CCN(C)C(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: SOVOWIUCIZMLCR-PGCGBBBBSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 436.55, ALogP 4.56, HBA 4, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: OUTNWGHCZPJTNS-IHRKKFBRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.53, ALogP 4.22, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cscn3)c1)C1CC1)CCCCCC2
InChIKey: KJFZULZFKVDUOW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 486.62, ALogP 4.8, HBA 7, HBD 2, PSA 109.5, QED 0.52