lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)CCCCC1
InChIKey: SENALJXYBWJQJJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 489.66, ALogP 6.73, HBA 3, HBD 3, PSA 95.08, QED 0.4
Compound (SMILES): c1cc2c(c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)c1)CCCO2
InChIKey: VESYQRNECIQPBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 375.52, ALogP 4.25, HBA 3, HBD 1, PSA 31.5, QED 0.72
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: RXFQZLXGIXTYMP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 469.59, ALogP 6.09, HBA 3, HBD 3, PSA 95.08, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2[nH]c(C3(C)CCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIKey: PZLNPXKYCTZVAW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 503.69, ALogP 7.04, HBA 3, HBD 3, PSA 95.08, QED 0.38
Compound (SMILES): c1cc2c(c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)c1)CCCN2
InChIKey: IJQNDNMGXIXMSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 374.53, ALogP 4.28, HBA 3, HBD 2, PSA 34.3, QED 0.7
Compound (SMILES): CN1CCCc2c1cccc2N1CCN(CCCc2c[nH]c3ccccc23)CC1
InChIKey: MVCKFMYJPCUEDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.56, ALogP 4.31, HBA 3, HBD 1, PSA 25.51, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]c(-c3ccccc3C)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: YLZZONBASATAGJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 453.63, ALogP 7.09, HBA 2, HBD 2, PSA 57.78, QED 0.42
Compound (SMILES): CC1CNc2cccc(N3CCN(CCCc4c[nH]c5ccccc45)CC3)c2C1
InChIKey: PEAYDJLRNGKNSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 388.56, ALogP 4.53, HBA 3, HBD 2, PSA 34.3, QED 0.67
Compound (SMILES): O=C1CCc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)N1
InChIKey: GYEZZFVNEZKQSN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 388.51, ALogP 3.81, HBA 3, HBD 2, PSA 51.37, QED 0.7
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2[nH]c(-c3ccccc3C)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: MMYPNFIVQCPGLC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 497.64, ALogP 6.57, HBA 4, HBD 2, PSA 84.08, QED 0.36
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C34CCC(CC3)CC4)nc2COC23CC4CC(CC(C4)C2)C3)c1
InChIKey: KLDWQAKTWGNFLF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 503.64, ALogP 6.07, HBA 4, HBD 3, PSA 104.31, QED 0.43
Compound (SMILES): Cc1cc(C)c(-c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(COC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIKey: XVPUHDXGAHGMAZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 513.64, ALogP 6.44, HBA 4, HBD 3, PSA 104.31, QED 0.34
Compound (SMILES): O=C1COc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)N1
InChIKey: MKNKEMCPBIDCMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 390.49, ALogP 3.25, HBA 4, HBD 2, PSA 60.6, QED 0.7
Compound (SMILES): CC1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)NC1=O
InChIKey: DXVUFDJAEHWWRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 404.51, ALogP 3.64, HBA 4, HBD 2, PSA 60.6, QED 0.68
Compound (SMILES): CNc1cccc(NC(=O)c2[nH]c(-c3ccccc3C)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ADSZJIOMJZXYGA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.65, ALogP 6.83, HBA 3, HBD 3, PSA 69.81, QED 0.36
Compound (SMILES): c1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1
InChIKey: BMJUSKUKEOQRFS-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 31570 nM (pChEMBL 4.5)
Descriptors: MW 254.36, ALogP 3.94, HBA 3, HBD 0, PSA 17.3, QED 0.64
Compound (SMILES): CC1(C)Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)NC1=O
InChIKey: NXIWXBJHNOSEDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 418.54, ALogP 4.03, HBA 4, HBD 2, PSA 60.6, QED 0.66
Compound (SMILES): CC1Oc2c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)cccc2N(C)C1=O
InChIKey: YEOWMZRSKXXMFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 418.54, ALogP 3.67, HBA 4, HBD 1, PSA 51.81, QED 0.69
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(CC(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: UAUAYXKIQBNMBX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 497.64, ALogP 6.41, HBA 3, HBD 3, PSA 95.08, QED 0.33
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(CCC(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: DWIACYULJQEKIS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 511.67, ALogP 6.8, HBA 3, HBD 3, PSA 95.08, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)nc3)[nH]c2n(CCC)c1=O
InChIKey: CXRWFKXQEADNHT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human Adenosine A2b receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 480.5, ALogP 2.92, HBA 8, HBD 2, PSA 123.9, QED 0.38
Compound (SMILES): c1cc2c(c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)c1)OCCN2
InChIKey: DQMYTOLIZBNFND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 376.5, ALogP 3.73, HBA 4, HBD 2, PSA 43.53, QED 0.71
Compound (SMILES): C[C@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)NC1=O
InChIKey: DXVUFDJAEHWWRG-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 404.51, ALogP 3.64, HBA 4, HBD 2, PSA 60.6, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2[nH]c(-c3ccccc3C)nc2CCC23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIKey: PDKVMFCONNRTTK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 497.64, ALogP 6.79, HBA 3, HBD 3, PSA 95.08, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(O)nc3)[nH]c2n(CCC)c1=O
InChIKey: LYXWZAGDXBXKMK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human Adenosine A2b receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 329.36, ALogP 1.47, HBA 7, HBD 2, PSA 105.8, QED 0.74
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: FJFHOUORJSHHRE-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 401.82, ALogP 4.51, HBA 5, HBD 1, PSA 68.53, QED 0.29
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(OC)cc12
InChIKey: YHOHWUVBNQQPKE-NDENLUEZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.41, ALogP 3.73, HBA 6, HBD 1, PSA 77.76, QED 0.29
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(S(C)(=O)=O)cc1
InChIKey: WHZOYUVTLFMYFT-TWJOJJKGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 539.7, ALogP 2.81, HBA 5, HBD 2, PSA 112.65, QED 0.54
Compound (SMILES): C=CCN1C(=O)[C@@H](CC(C)C)N([C@@H](C(=O)NC(C)C)c2ccccc2)C(=O)[C@H]1C1Cc2ccccc2C1
InChIKey: BCIHGEOQOWIYMY-JCYYIGJDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 501.67, ALogP 4.31, HBA 3, HBD 1, PSA 69.72, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1CN[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccccc1
InChIKey: KGOZGZSRPNRJNO-TWJOJJKGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 447.62, ALogP 3.88, HBA 3, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(OC)cc12
InChIKey: NASKVUDQYPPIKL-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 397.4, ALogP 3.87, HBA 6, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(C(N)=O)cc1
InChIKey: PSTYCKJZBHYGPY-UBFVSLLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 504.63, ALogP 2.51, HBA 4, HBD 3, PSA 121.6, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1F
InChIKey: QGSYCKKZFPLTMQ-UBFVSLLYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]oxytocin from human V1a vasopressin receptor
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497.59, ALogP 3.69, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): COc1cc(Cc2ccccc2)cc(/C(O)=C/C(=O)C(=O)O)c1
InChIKey: MYUPTNOZGMJYKP-WJDWOHSUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.32, ALogP 2.84, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(Cc2cccc(F)c2)c1
InChIKey: QEQBDJOPQAFQSS-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.29, ALogP 2.97, HBA 3, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: XEPABNKDQLQPER-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 339.32, ALogP 3.38, HBA 4, HBD 2, PSA 79.53, QED 0.42
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIKey: CIKCJNMFQABJAS-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.78, ALogP 3.9, HBA 4, HBD 2, PSA 79.53, QED 0.41
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccccc1
InChIKey: WOPLFMUOZAFJHP-UBFVSLLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.63, ALogP 3.8, HBA 3, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: RLZOCCDYGUIPOU-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.77, ALogP 4.03, HBA 4, HBD 2, PSA 79.53, QED 0.4
Compound (SMILES): COc1ccc2c(c1)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccccc1
InChIKey: WIVHNZHOGMVTJH-ZDLGFXPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 351.36, ALogP 3.25, HBA 5, HBD 2, PSA 88.76, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccc(Cl)cc1
InChIKey: NBLNEUUINRCKEN-UBFVSLLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 510.08, ALogP 4.45, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): COc1ccccc1-n1c(-c2ccc(S(N)(=O)=O)cc2)nc2ccccc21
InChIKey: XXHASIAFOCJRSL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against COX-2 upon incubation for 15 minutes at 37 degree C
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.44, ALogP 3.35, HBA 5, HBD 1, PSA 87.21, QED 0.59
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccccc1
InChIKey: DHTSLDPANDNYNQ-SJNZOZTPSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibitory concentration required for antiviral activity against SARS-CoV 3CLpro protease
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 580.68, ALogP 2.69, HBA 8, HBD 3, PSA 156.7, QED 0.21
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIKey: CSNQHKJCKPMZCY-YFUAOJPXSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibitory concentration required for antiviral activity against SARS-CoV 3CLpro protease
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 558.68, ALogP 2.8, HBA 8, HBD 3, PSA 156.7, QED 0.17
Compound (SMILES): COc1ccc([C@H](C(=O)NC(C)(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cc1
InChIKey: CSWCVLDQIJQHMC-TWJOJJKGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 505.66, ALogP 3.81, HBA 4, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccc(OC(F)(F)F)cc1
InChIKey: VCVFVIZWQTUREE-UBFVSLLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 559.63, ALogP 4.7, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc([C@H](C(=O)NC(C)(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cc1
InChIKey: AUWMENUQFJRYPU-ZONZVBGPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.69, ALogP 3.76, HBA 4, HBD 3, PSA 107.61, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc([C@H](C(=O)NC(C)(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)c1
InChIKey: WLEDVOLFACDWHE-ZONZVBGPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 532.69, ALogP 3.76, HBA 4, HBD 3, PSA 107.61, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccc(N2CCN(C)CC2)cc1
InChIKey: ZHVLUANHYSPVLM-IDZRBWSNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 573.78, ALogP 3.55, HBA 5, HBD 2, PSA 84.99, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1cccc(N2CCN(C)CC2)c1
InChIKey: FRIVMVVGIHXEKK-IDZRBWSNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 573.78, ALogP 3.55, HBA 5, HBD 2, PSA 84.99, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3ccccc3n2-c2ccc(Cl)cc2)cc1
InChIKey: CMEXTGCHGVNYOB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against COX-2 upon incubation for 15 minutes at 37 degree C
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.86, ALogP 3.99, HBA 4, HBD 1, PSA 77.98, QED 0.58
Compound (SMILES): CCC(=O)C(=O)/C=C(\O)c1c[nH]c2ccc(Cl)cc12
InChIKey: SEAYECANNVOXNO-MLPAPPSSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 277.71, ALogP 3.27, HBA 3, HBD 2, PSA 70.16, QED 0.51
Compound (SMILES): c1ccc2c(c1)CNCO2
InChIKey: WTAVYBAEMMFITK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 135.17, ALogP 1.13, HBA 2, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc([C@@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cc1
InChIKey: ATGORNGJKHFGTD-PFBJBMPXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 518.66, ALogP 3.37, HBA 4, HBD 3, PSA 107.61, QED 0.5
Compound (SMILES): CC(C)OC(=O)C(=O)/C=C(\O)c1cccn1Cc1ccc(F)cc1
InChIKey: FPWXTBDMKQRXOR-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.34, ALogP 3.1, HBA 5, HBD 1, PSA 68.53, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: VKWUJEVRYSCSRN-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 369.35, ALogP 3.39, HBA 5, HBD 2, PSA 88.76, QED 0.39
Compound (SMILES): Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1
InChIKey: IMUKUMUNZJILCG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1133 nM (pChEMBL 5.949999809265137)
Descriptors: MW 268.38, ALogP 4.25, HBA 3, HBD 0, PSA 17.3, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@H](C(=O)NC(C)C)c1ccccc1
InChIKey: KFNGTMYAUXOSRF-SDHSZQHLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.61, ALogP 3.41, HBA 3, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@H](C(=O)NC(C)C)c1ccc(F)cc1
InChIKey: DNJSBDNZKQDHAG-SDHSZQHLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 479.6, ALogP 3.55, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): CCCCOC(=O)C(=O)/C=C(\O)c1cccn1Cc1ccc(F)cc1
InChIKey: XSSDKRLYQSVZEE-ATVHPVEESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 345.37, ALogP 3.49, HBA 5, HBD 1, PSA 68.53, QED 0.26
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(Cc2ccccc2)c1
InChIKey: QGCIARGIIYMTGU-PTNGSMBKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 282.3, ALogP 2.83, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: AWEFNCACPBKWGG-ZEQRLZLVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Apparent inhibitory constant against human cathepsin L
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 536.65, ALogP 2.92, HBA 6, HBD 2, PSA 125.54, QED 0.46
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cc2ccccc2o1
InChIKey: VGIWPEJPLFVKSL-GOTSBHOMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Apparent inhibitory constant against human cathepsin L
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 560.63, ALogP 2.71, HBA 7, HBD 2, PSA 138.68, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cc2ccccc2o1
InChIKey: BBECUGKQKLZBOE-SVBPBHIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Apparent inhibitory constant against human cathepsin L
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 610.69, ALogP 3.86, HBA 7, HBD 2, PSA 138.68, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cccc2ccccc12
InChIKey: BLJKFTVYZPTNBP-CONSDPRKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Apparent inhibitory constant against human cathepsin L
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 620.73, ALogP 4.27, HBA 6, HBD 2, PSA 125.54, QED 0.27
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@H](C(=O)NC(C)C)c1ccc(C(F)(F)F)cc1
InChIKey: SMGGYLWFKYYAHG-SDHSZQHLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 529.6, ALogP 4.43, HBA 3, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): NC(=O)C(=O)Nc1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: QJACBTDXVCSQNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.34, ALogP 0.83, HBA 6, HBD 4, PSA 147.3, QED 0.49
Compound (SMILES): Cc1ccc([C@@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cc1
InChIKey: ISAYVWZUNKTFRK-CYXNTTPDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.63, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): COc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1
InChIKey: RQGHLASMYPXWEW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.38, ALogP 3.95, HBA 4, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): COc1ccc(Cc2ccccc2)cc1/C(O)=C/C(=O)C(=O)O
InChIKey: OHVMLJWQVFZODW-PTNGSMBKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.32, ALogP 2.84, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1cc2ccccc2[nH]1
InChIKey: LBJZOWAHNPGWGP-CZOSNNJRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Apparent inhibitory constant against human cathepsin L
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 491.61, ALogP 3.94, HBA 4, HBD 3, PSA 108.13, QED 0.29
Compound (SMILES): C/C=C1\C(=O)CC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-XCTJHIRPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@H](C(=O)NC(C)C)c1ccc(N(C)C)cc1
InChIKey: LGSQMQXVZATRBF-PFBJBMPXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.68, ALogP 3.48, HBA 4, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): COc1ccc(/C(O)=C/C(=O)C(=O)O)cc1Cc1ccccc1
InChIKey: SVPPAYLMMZOAGF-PTNGSMBKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.32, ALogP 2.84, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccsc1Cc1ccccc1
InChIKey: DBIANNLPDPYNQD-XFXZXTDPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 288.32, ALogP 2.89, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccn1Cc1ccccc1
InChIKey: LKRMJZDWDPMTPZ-LCYFTJDESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 271.27, ALogP 2.09, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc([C@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cc1
InChIKey: ATGORNGJKHFGTD-ZONZVBGPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 518.66, ALogP 3.37, HBA 4, HBD 3, PSA 107.61, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@H](C(=O)NC(C)C)c1ccc(S(C)(=O)=O)cc1
InChIKey: WHZOYUVTLFMYFT-CYXNTTPDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 539.7, ALogP 2.81, HBA 5, HBD 2, PSA 112.65, QED 0.54
Compound (SMILES): CN[C@@H](CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1
InChIKey: BGGBDKDNDXWHQP-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 373.41, ALogP 3.38, HBA 6, HBD 1, PSA 93.94, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccccc1
InChIKey: KFNGTMYAUXOSRF-UBFVSLLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.61, ALogP 3.41, HBA 3, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@H](C(=O)NC(C)C)c1ccc(C(N)=O)cc1
InChIKey: PSTYCKJZBHYGPY-SDHSZQHLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.63, ALogP 2.51, HBA 4, HBD 3, PSA 121.6, QED 0.51
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)oc12
InChIKey: OVCZXWAILUTIOQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 476.4, ALogP 5.08, HBA 5, HBD 1, PSA 57.95, QED 0.46
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(Cc2ccccc2)s1
InChIKey: MGLBIDLNQICQHL-XFXZXTDPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 288.32, ALogP 2.89, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1
InChIKey: DNJSBDNZKQDHAG-UBFVSLLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.6, ALogP 3.55, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@H](C(=O)NC(C)(C)C)c1ccccc1
InChIKey: WOPLFMUOZAFJHP-SDHSZQHLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.63, ALogP 3.8, HBA 3, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(C(F)(F)F)cc1
InChIKey: SMGGYLWFKYYAHG-UBFVSLLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 529.6, ALogP 4.43, HBA 3, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@H](C(=O)NC(C)(C)C)c1ccc(Cl)cc1
InChIKey: NBLNEUUINRCKEN-SDHSZQHLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.08, ALogP 4.45, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)ccc1C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PKIBZPJHFBDBAY-UHFFFAOYSA-H
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Inhibitory concentration against P2Y purinoceptor 11 expressed in 1321N1 astrocytoma cells; n=3
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1059.06
Compound (SMILES): O=C(/C=C(\O)c1c[nH]c2ccc(Cl)cc12)c1nc[nH]n1
InChIKey: CHXHCOOCJYALBS-WCIBSUBMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.69, ALogP 2.72, HBA 4, HBD 3, PSA 94.66, QED 0.39
Compound (SMILES): Cc1ccc([C@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cc1
InChIKey: ISAYVWZUNKTFRK-TWJOJJKGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 475.63, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): COc1ccc([C@@H](C(=O)NC(C)(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cc1
InChIKey: CSWCVLDQIJQHMC-CYXNTTPDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 505.66, ALogP 3.81, HBA 4, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@H](C(=O)NC(C)(C)C)c1ccc(OC(F)(F)F)cc1
InChIKey: VCVFVIZWQTUREE-SDHSZQHLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 559.63, ALogP 4.7, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3CC)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BHKMPGKJLBHTKQ-UHFFFAOYSA-H
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1325.36
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C(C)C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BYYOBJSSIZYIGA-UHFFFAOYSA-H
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Inhibitory concentration against P2Y purinoceptor 11 expressed in 1321N1 astrocytoma cells; n=3
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1353.41
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2-c2ccccc2)c1)Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2-c2ccccc2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: UFQDBQHBYBYCIN-UHFFFAOYSA-H
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Inhibitory concentration against P2Y purinoceptor 11 expressed in 1321N1 astrocytoma cells; n=3
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1421.44
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2F)c1)Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2F)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PFKJKZYADCSCBI-UHFFFAOYSA-H
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Inhibitory concentration against rat P2X purinoceptor 7 expressed in Xenopus laevis oocytes
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1305.23
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2Cl)c1)Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2Cl)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PMQFEXLFYMAQFX-UHFFFAOYSA-H
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Inhibitory concentration against P2Y purinoceptor 11 expressed in 1321N1 astrocytoma cells; n=7
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1338.14
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3OC)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: AKHDXVNTAIPBJL-UHFFFAOYSA-H
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Inhibitory concentration against P2Y purinoceptor 11 expressed in 1321N1 astrocytoma cells; n=7
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1329.3
Compound (SMILES): COCc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3COC)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: WLJFOUUDEFSFLM-UHFFFAOYSA-H
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Inhibitory concentration against P2Y purinoceptor 11 expressed in 1321N1 astrocytoma cells; n=4
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1357.35
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: UBSMFAHVTVZEQN-UNOMPAQXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 349.39, ALogP 3.72, HBA 5, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: NSZNDTPGDINQHY-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.38, ALogP 3.86, HBA 5, HBD 1, PSA 68.53, QED 0.31
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(N(C)C)cc1
InChIKey: LGSQMQXVZATRBF-ZONZVBGPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 504.68, ALogP 3.48, HBA 4, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C(C)C)c1ccccc1
InChIKey: WGJCFGKCSYODQG-TWJOJJKGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 475.63, ALogP 3.75, HBA 3, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: DIDKWCOCQJWMDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 430.46, ALogP 2.33, HBA 6, HBD 2, PSA 112.49, QED 0.66
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIKey: XHFLPYUNNGWXOF-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 383.83, ALogP 4.37, HBA 5, HBD 1, PSA 68.53, QED 0.3
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCN3CCOCC3)c(=O)[nH]2)ccc1C
InChIKey: NQJMGPQTTFGRJM-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.44, ALogP 1.48, HBA 6, HBD 2, PSA 79.36, QED 0.82
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCN3CCOCC3)c(=O)[nH]2)ccc1C
InChIKey: QLRYQFHNVLUQHZ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.47, ALogP 1.87, HBA 6, HBD 2, PSA 79.36, QED 0.78
Compound (SMILES): C[C@H](NC(=O)C(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: RUIXWTIUGYOXFG-NHYWBVRUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 527.43, ALogP 0.97, HBA 6, HBD 4, PSA 150.9, QED 0.19
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCCCO)c(=O)[nH]2)ccc1C
InChIKey: VVJXXQZPHLTABX-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 345.44, ALogP 2.7, HBA 5, HBD 3, PSA 87.12, QED 0.61
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCCCCCO)c(=O)[nH]2)ccc1C
InChIKey: NUPMGLYRZDFVFI-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 373.5, ALogP 3.48, HBA 5, HBD 3, PSA 87.12, QED 0.53
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCCCCCN3CCOCC3)c(=O)[nH]2)ccc1C
InChIKey: JXRXEQRYPRBWCO-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 442.6, ALogP 3.82, HBA 6, HBD 2, PSA 79.36, QED 0.49
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: IYQGSYZQNLKUSS-XPTSAGLGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 531.39, ALogP 1.43, HBA 6, HBD 4, PSA 150.9, QED 0.21
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCCCCCCO)c(=O)[nH]2)ccc1C
InChIKey: YOIOURJZDWHVRD-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 387.52, ALogP 3.87, HBA 5, HBD 3, PSA 87.12, QED 0.48