lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Sc1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
InChIKey: HMFWWORRYDWEDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 333.84, ALogP 3.67, HBA 4, HBD 3, PSA 49.94, QED 0.48
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)O)C1C#Cc1ccccc1
InChIKey: AHGQCZIBMNDMQZ-HIXSDJFHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 387.44, ALogP 4.43, HBA 4, HBD 2, PSA 79.12, QED 0.6
Compound (SMILES): COC1(c2cccc(OCc3ccc4ccccc4c3)c2)CCCOC1
InChIKey: PQHZACGNAJDVHO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 348.44, ALogP 5.07, HBA 3, HBD 0, PSA 27.69, QED 0.64
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)SCC)C1C#Cc1ccccc1
InChIKey: LTYFMANTRJNYFG-YYDJUVGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 431.56, ALogP 5.63, HBA 5, HBD 1, PSA 58.89, QED 0.49
Compound (SMILES): COC1(c2cccc(OCc3ccc4ccccc4c3)c2)CCCOCC1
InChIKey: CFFDUDQFUWAZDZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.47, ALogP 5.46, HBA 3, HBD 0, PSA 27.69, QED 0.6
Compound (SMILES): O=C(O)c1cc(OC(C(=O)O)C(=O)O)cc(OC(C(=O)O)C(=O)O)c1
InChIKey: XGJMQFAIEPOUMO-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Inhibition of Escherichia coli EPSP synthase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.21, ALogP -0.78, HBA 7, HBD 5, PSA 204.96, QED 0.34
Compound (SMILES): C=COCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCCCC1
InChIKey: NBYZMFOLSZPRFW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cell division cycle 25 (Cdc25) phosphatase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 489.68, ALogP 6.74, HBA 5, HBD 0, PSA 67.82, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NOCc1c(F)c(F)c(F)c(F)c1F
InChIKey: LTLDXGLVMLIECU-VXKWHMMOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 635.59, ALogP 4.57, HBA 6, HBD 3, PSA 122.83, QED 0.08
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
InChIKey: ZWEOSGYJDKFDML-ZKZXMJOLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 877.01, ALogP -1.4, HBA 11, HBD 11, PSA 341.62, QED 0.05
Compound (SMILES): C[C@@H]1Cn2c3c(c4cccc(c42)CN1)CCCC3
InChIKey: PLKPDLXQRNKCDT-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI 
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 240.35, ALogP 3.01, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCNC2)CCCCCC1
InChIKey: FEOKYCHGJRHIDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI 
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 254.38, ALogP 3.4, HBA 2, HBD 1, PSA 16.96, QED 0.76
Compound (SMILES): O=C([O-])CO[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])O)[C@@H]1O.[Na+].[Na+].[Na+]
InChIKey: XLGYOVWWJFRDAD-VOXFAHSRSA-K
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Inhibition of Escherichia coli EPSP synthase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 312.17, ALogP -1.29, HBA 6, HBD 5, PSA 170.82, QED 0.37
Compound (SMILES): C[C@H]1Cn2c3c(c4cccc(c42)CN1)CCCC3
InChIKey: PLKPDLXQRNKCDT-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI 
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 240.35, ALogP 3.01, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCC[Si](C)(C)C)C1C#Cc1ccccc1
InChIKey: AKRHLWNVWLWHEH-AZPGRJICSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 487.67
Compound (SMILES): CC1(C)CCc2c(c3cccc4c3n2CCNC4)C1
InChIKey: FTWYMFOXSVUTAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI 
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 254.38, ALogP 3.26, HBA 2, HBD 1, PSA 16.96, QED 0.76
Compound (SMILES): Cc1cc2c3c(c1)c1c(n3CCNC2)CCCC1
InChIKey: JOOZQMAAEHQNSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI 
Measurement: Ki = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 240.35, ALogP 2.93, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): COC1(c2cccc(OCc3ccc4ccccc4c3)c2)CCC(=O)CC1
InChIKey: VKGBYEMUVGAZBA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 360.45, ALogP 5.4, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OC(C)(C)C)C1C#Cc1ccccc1
InChIKey: VTVFRXLORHVHKL-WNAAXNPUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 443.54, ALogP 5.69, HBA 5, HBD 1, PSA 68.12, QED 0.37
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3ccccc3-c3ccc(C(=O)O)cc3)ccc21
InChIKey: KAGVSHRIUMYRQG-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against Retinoic acid receptor beta
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 384.52, ALogP 7.07, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC1=C(CC/C(C)=C\c2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: BTFYSNDGWSYEGA-PFONDFGASA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against Retinoic acid receptor beta
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.45, ALogP 6.09, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: FFYFBFASQTXZRA-HUNVPQJGSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 703.89, ALogP 3.12, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC(C)CC
InChIKey: VDTVFWIEFFGHNK-JJWLOOSDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 655.84, ALogP 2.16, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCNC2)CCCCC1
InChIKey: CJMKQMOGWDZRAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI 
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 240.35, ALogP 3.01, HBA 2, HBD 1, PSA 16.96, QED 0.7
Compound (SMILES): CONC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: DZWDMZDGTWVZOD-SFTDATJTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.54, ALogP 2.3, HBA 6, HBD 3, PSA 122.83, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)SCC)C1C#Cc1ccccc1
InChIKey: ZRZNQQKUQJSWCU-XTCLZLMSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 31500 nM (pChEMBL 4.5)
Descriptors: MW 431.56, ALogP 5.63, HBA 5, HBD 1, PSA 58.89, QED 0.38
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: RIOJMNDNYHZZFM-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 787.69, ALogP 6.96, HBA 5, HBD 6, PSA 187.4, QED 0.03
Compound (SMILES): Clc1cc2c3c(c1)c1c(n3CCNC2)CCCC1
InChIKey: AREHGEYQVHAQLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI 
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 260.77, ALogP 3.28, HBA 2, HBD 1, PSA 16.96, QED 0.77
Compound (SMILES): Cc1cc2c3c(c1)c1c(n3CCNC2)CCC1
InChIKey: CEQIGJXBXWLXPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic binding affinity against human 5-hydroxytryptamine 2C receptor in CHO cells using [125I]- DOI 
Measurement: Ki = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 226.32, ALogP 2.54, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCC(OC)c2ccccc2)C1C#Cc1ccccc1
InChIKey: CKUOMENNSDBZLX-UUDCSCGESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 521.61, ALogP 6.28, HBA 6, HBD 1, PSA 77.35, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1C#Cc1ccccc1
InChIKey: DGRFYZXGLMGURO-YYDJUVGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 415.49, ALogP 4.91, HBA 5, HBD 1, PSA 68.12, QED 0.43
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NOCC
InChIKey: DTTJYIPURIZAPR-SFTDATJTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 453.54, ALogP 2.34, HBA 5, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): COC1(c2cccc(OCc3ccc4ccccc4c3)c2)CCCCOC1
InChIKey: VZHABKIOBCJALE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.47, ALogP 5.46, HBA 3, HBD 0, PSA 27.69, QED 0.6
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/OC(c5ccccc5)c5ccccc5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: MUPFBVFVAWNWMI-MFGIWUPUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Mus musculus
UniProt: Q8K409
Assay: Ability to inhibit mouse beta DNA polymerase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 891.03, ALogP 8.19, HBA 13, HBD 5, PSA 202.67, QED 0.05
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC5CCCCCCCCCCCCCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: RKZCVAUKEANONJ-XQHDKERJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Mus musculus
UniProt: Q8K409
Assay: Ability to inhibit mouse beta DNA polymerase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 932.21, ALogP 9.82, HBA 13, HBD 6, PSA 205.47, QED 0.07
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCCn2c(/C=C/C3CCNCC3)nnc21)c1cccnc1
InChIKey: HFXICNGRABOTIL-NYJROKQASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of thrombin-induced human gel-filtered platelet aggregation
Measurement: IC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 424.51, ALogP 1.9, HBA 7, HBD 3, PSA 122.03, QED 0.62
Compound (SMILES): O=C([O-])c1cc(OC(C(=O)[O-])P(=O)([O-])O)cc(OP(=O)([O-])O)c1.[Na+].[Na+].[Na+].[Na+]
InChIKey: GOMCBQZQHUNFIH-UHFFFAOYSA-J
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Inhibition of Escherichia coli EPSP synthase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.12, ALogP -0.18, HBA 6, HBD 6, PSA 208.12, QED 0.34
Compound (SMILES): CCOC(C)=O.COC1(c2cc(F)cc(OCc3cc4ccccc4nc3O)c2)CCOCC1
InChIKey: ZZEJQVAHZAKSBI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.42, ALogP 4.31, HBA 5, HBD 1, PSA 60.81, QED 0.71
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4nccnc4c3)c2)CCOCC1
InChIKey: YRNZYZFLMIOGHD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 368.41, ALogP 4, HBA 5, HBD 0, PSA 53.47, QED 0.68
Compound (SMILES): COC1(c2cccc(OCC#Cc3ccccn3)c2)CCOCC1
InChIKey: JLQFHXDTYXHBJR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 323.39, ALogP 3.16, HBA 4, HBD 0, PSA 40.58, QED 0.81
Compound (SMILES): C/C(=C/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCS2
InChIKey: IHZBEOZNOCNBRM-OWBHPGMISA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against RAR-alpha receptor
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 338.47, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: RFNUTMXSNZMOSL-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 718.8, ALogP 5.66, HBA 5, HBD 6, PSA 187.4, QED 0.03
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NCc1ccco1
InChIKey: STDSMFMGPYMGRQ-MEMLXQNLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase activity with 1 mM ATP and biotinylated lck peptide
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 516.65, ALogP 4.02, HBA 10, HBD 2, PSA 110.5, QED 0.38
Compound (SMILES): CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NOCc1ccccc1
InChIKey: JRKBGIXDCLQFKE-LOSJGSFVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 553.64, ALogP 1.67, HBA 7, HBD 3, PSA 139.9, QED 0.19
Compound (SMILES): CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](COCc1ccccc1)NS(C)(=O)=O
InChIKey: VSWYRBQRVXKMOY-VQTJNVASSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 447.56, ALogP 0.98, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CC1(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)CCCn2c(CCC3CCNCC3)nnc21
InChIKey: SEJKHYQTPOZVIX-DQUNLGLBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of thrombin-induced human gel-filtered platelet aggregation
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 512.61, ALogP 1.76, HBA 8, HBD 4, PSA 147.47, QED 0.38
Compound (SMILES): CNC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: YLKRGDVISIWCKG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 457.53, ALogP 4.11, HBA 3, HBD 4, PSA 102.57, QED 0.46
Compound (SMILES): O=C(N[C@@H](CNC(=O)C1CCCn2c(/C=C/C3CCNCC3)nnc21)C(=O)O)OCc1ccccc1
InChIKey: UBJJRHHGGWEKRK-JLYSBYLFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of thrombin-induced human gel-filtered platelet aggregation
Measurement: IC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 496.57, ALogP 1.66, HBA 8, HBD 4, PSA 147.47, QED 0.41
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2OC(=O)CCCCCCC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DBKOERUHHMBPJD-HXMDHCEASA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 816.94, ALogP 5.79, HBA 12, HBD 4, PSA 229.49, QED 0.03
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: VSUBJBBPSZZQOU-SQEWKZTKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Candida albicans squalene synthase(SQS)
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 580.54, ALogP 0.27, HBA 11, HBD 5, PSA 223.42, QED 0.17
Compound (SMILES): COC1(c2cccc(OCc3ccc4ccccc4c3)c2)CCSCC1
InChIKey: FEARIPFMQMUIBM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.51, ALogP 5.79, HBA 3, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: KROUOYBJLNWSQP-QYZOEREBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 428.51, ALogP 2.17, HBA 5, HBD 4, PSA 106.94, QED 0.51
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2ccccc2O)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccccc1
InChIKey: PZFLXTZQOMZXKM-AOIWGVFYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.51, ALogP 2.17, HBA 5, HBD 4, PSA 106.94, QED 0.51
Compound (SMILES): Cc1ccccc1[C@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1
InChIKey: WRLCVWPYCWOFQU-AABGKKOBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 426.54, ALogP 2.77, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: KATXVTYZSYJWKY-AFDOQIGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 417.51, ALogP 5.57, HBA 5, HBD 1, PSA 68.12, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1c1cc2ccccc2o1
InChIKey: KVVBFLRXVLJDSU-NJNXFGOHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 431.49, ALogP 5.77, HBA 6, HBD 1, PSA 81.26, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1c1ccco1
InChIKey: DUQXIKWLVFOZKI-HEHNFIMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 381.43, ALogP 4.62, HBA 6, HBD 1, PSA 81.26, QED 0.58
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4ncncc4c3)c2)CCOCC1
InChIKey: HYNHEKHFKHCUDA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.41, ALogP 4, HBA 5, HBD 0, PSA 53.47, QED 0.68
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC(C)CC
InChIKey: LHYXNPHHRXIDQE-VGTGIRBZSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 641.81, ALogP 1.77, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YQEMFOGNUTYMTJ-BUAFSUBRSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 694.77, ALogP 6.09, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CCOC(C)=O.COC1(c2cc(F)cc(OCc3ncc4ccccc4n3)c2)CCOCC1
InChIKey: WWXSOHCPLWTCMX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.41, ALogP 4, HBA 5, HBD 0, PSA 53.47, QED 0.68
Compound (SMILES): COC1(c2cccc(OCc3ccc4ccccc4c3)c2C)CCOCC1
InChIKey: NIMSKIKBLQYWBG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.47, ALogP 5.38, HBA 3, HBD 0, PSA 27.69, QED 0.61
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: KOKNYEMMHABSGG-RKISWGBFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 639.8, ALogP 1.52, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: BLLBSNJKVCZQHN-AJPRYCMWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 732.78, ALogP 3.45, HBA 12, HBD 4, PSA 229.49, QED 0.07
Compound (SMILES): C/C(=C/c1ccc2c(c1)C(C)(C)CCS2)c1ccc(C(=O)O)cc1
InChIKey: IXFGZAXVTMBUTB-OWBHPGMISA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against RAR-alpha receptor
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.47, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC(F)F)C(=O)C(=O)NC1CC1)C(C)C
InChIKey: HYVLYYPWCWLTTF-WZPFJYAPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 647.72, ALogP 0.99, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: WXISBCUEIQORFV-LOSJGSFVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 509.63, ALogP 2.16, HBA 5, HBD 3, PSA 113.6, QED 0.33
Compound (SMILES): COC(=O)[C@@]1(C)CCC[C@@]2(C)C1CCC(=O)[C@@H]2CCC1=CCOC1=O
InChIKey: YOADWXQOXHHCTK-ZRIUPVHTSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 348.44, ALogP 3.21, HBA 5, HBD 0, PSA 69.67, QED 0.73
Compound (SMILES): NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: IBRPTVGGYJORAN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 3.85, HBA 3, HBD 4, PSA 116.56, QED 0.48
Compound (SMILES): COC(=O)[C@@]1(C)CCC[C@@]2(C)C1CC[C@]1(CO1)[C@@H]2CCC1=CCOC1=O
InChIKey: DQWMVEAMMROUQY-SOSHZCIPSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.47, ALogP 3.41, HBA 5, HBD 0, PSA 65.13, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)NC1CCc2ccccc2N(Cc2cccc(NC(=O)Oc3ccccc3)c2)C1=O
InChIKey: NIUKLDGTHFVUIR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 520.59, ALogP 5.97, HBA 4, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)C(=O)N[C@@H](C)c1ccccc1)C(C)C
InChIKey: KUWUBXQLTZZSCW-YKICWSMBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 711.81, ALogP 2.59, HBA 8, HBD 4, PSA 179.56, QED 0.2
Compound (SMILES): Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: HPUMWWWYDYLUHT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 3.94, HBA 3, HBD 3, PSA 87.46, QED 0.58
Compound (SMILES): Cc1cccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)c1
InChIKey: MUUFSQHEJSEUOA-AABGKKOBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 426.54, ALogP 2.77, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIKey: BDYFZQDNIIZQQW-JSRHHAARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 711.87, ALogP 2.65, HBA 7, HBD 4, PSA 163.01, QED 0.13
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIKey: YEEMKPJFAQAHOW-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]- 8-OH-DPAT binding to 5-HT1A-receptor from rat cerebral cortex membranes
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 379.44, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): COCn1cc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)ccc1=O
InChIKey: WEXGSFGAVGLVMG-NGFHQYDQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 622.85, ALogP 6.83, HBA 5, HBD 2, PSA 79.36, QED 0.18
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc(=O)n(C)c2)c1
InChIKey: ZJBDAZDSQLFTCP-OQERGNBTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 592.83, ALogP 6.76, HBA 4, HBD 2, PSA 70.13, QED 0.21
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccccc2C1
InChIKey: IMMAROBNUIRASX-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]- 8-OH-DPAT binding to 5-HT1A-receptor from rat cerebral cortex membranes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 231.38, ALogP 3.67, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(C)c2C1
InChIKey: LHGMAZXBORAQSD-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]- 8-OH-DPAT binding to 5-HT1A-receptor from rat cerebral cortex membranes
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 245.41, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(-c3ccccc3)c2C1
InChIKey: OFFYQPYZZMYNDH-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]- 8-OH-DPAT binding to 5-HT1A-receptor from rat cerebral cortex membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 307.48, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CC(NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: GKNHTZOPKGQBHE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 579.63, ALogP 4.38, HBA 5, HBD 4, PSA 147.82, QED 0.2
Compound (SMILES): CCCCCCCC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QUIDRRLYQSJQMX-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 674.78, ALogP 6.42, HBA 5, HBD 5, PSA 163.61, QED 0.06
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: XYZHDRSTLPUTBX-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 716.78, ALogP 6.46, HBA 5, HBD 5, PSA 163.61, QED 0.08
Compound (SMILES): O=C(O)c1ccc(CC(S)C(=O)NCC(=O)N2[C@@H](c3ccccc3O)CC[C@H]2C(=O)O)cc1
InChIKey: UPXHWLJPBPKWGV-FQZXCLDYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 472.52, ALogP 1.86, HBA 6, HBD 5, PSA 144.24, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1c1cccs1
InChIKey: CCRZYBMHPJGDDX-HEHNFIMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 397.5, ALogP 5.09, HBA 6, HBD 1, PSA 68.12, QED 0.54
Compound (SMILES): COC(=O)[C@@]1(C)CCC[C@@]2(C)C1CC[C@H](CO)[C@@H]2CCC1=CCOC1=O
InChIKey: LPEMRCKRZGMAJN-VLNCIODFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.48, ALogP 3.25, HBA 5, HBD 1, PSA 72.83, QED 0.76
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(OCc2ccccc2)c1-c1ccccc1
InChIKey: WFXBBGYIFTWTGR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 361.83, ALogP 5.84, HBA 3, HBD 1, PSA 42.35, QED 0.5
Compound (SMILES): COC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: UDUGFTQZXRYOFX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 458.52, ALogP 4.53, HBA 4, HBD 3, PSA 99.77, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: IHIVHKGVTWSIFN-OOFRUJBGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 746.93, ALogP -0.25, HBA 10, HBD 9, PSA 269.43, QED 0.06
Compound (SMILES): C/N=C(/Nc1ccc(O)cc1)NC1CCc2ccccc2N(Cc2cccc(NC(=O)NC(C)C)c2)C1=O
InChIKey: BEAHHIZXBVFZJP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 514.63, ALogP 4.46, HBA 4, HBD 5, PSA 118.09, QED 0.19
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: WREJHQHCOHIGLU-KGHFQXIMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 622.58, ALogP 0.85, HBA 12, HBD 4, PSA 229.49, QED 0.14
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCCc3ccccc32)c1
InChIKey: LTXXUPQYHDNCDW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 499.62, ALogP 5.28, HBA 3, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CSCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RZDDQWJXBRPPTM-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 636.71, ALogP 4.77, HBA 6, HBD 5, PSA 163.61, QED 0.12
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AMUGNOPZMAZKFD-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 604.64, ALogP 4.47, HBA 5, HBD 5, PSA 163.61, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)c(NC(=O)[C@H]3CCC4C5CNC6=CC(=O)CC[C@]6(C)C5CC[C@@]43C)c2)cc1
InChIKey: YNNSWQDWQWPZOM-NYSZNEGGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 580.86, ALogP 8.8, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): CCCC1(CCc2ccccc2)OC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)=C(O)O1
InChIKey: LLRUCAGEOIYJHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibitory activity towards HIV protease
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 560.67, ALogP 6.32, HBA 7, HBD 2, PSA 125.72, QED 0.26
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIKey: YEEMKPJFAQAHOW-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]- 8-OH-DPAT binding to 5-HT1A-receptor from rat cerebral cortex membranes
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 379.44, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: YGJTUEISKATQSM-USWFWKISSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 318.46, ALogP 5.4, HBA 2, HBD 1, PSA 54.37, QED 0.2
Compound (SMILES): COC(=O)C1C(c2ccc3ccccc3c2)CC2[C@@H](O)CC1N2C
InChIKey: QDTQQCFRNAKULP-NNGLDNROSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 325.41, ALogP 2.55, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: XOGPDSATLSAZEK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 223.23, ALogP 2.04, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2)CC2CCC1N2C
InChIKey: ZECSPXOBAAGUES-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 275.32, ALogP 2.62, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCC1(CCc2ccccc2)OC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccccn3)c2)=C(O)O1
InChIKey: XBRRPGJDAAOTLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibitory activity towards HIV protease
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 536.65, ALogP 5.85, HBA 7, HBD 2, PSA 114.82, QED 0.3
Compound (SMILES): COc1ccc2cc(-c3ccncc3)cnc2c1
InChIKey: NGPCGERQDPJHQQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor tyrosine kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2OC(=O)OC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: JIFNYYBTAGNTED-GMSBFNSGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 748.77, ALogP 3.67, HBA 13, HBD 4, PSA 238.72, QED 0.07
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(C(C)=O)c2C1
InChIKey: SDJCCUJEEKDIBV-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]- 8-OH-DPAT binding to 5-HT1A-receptor from rat cerebral cortex membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 273.42, ALogP 3.87, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(-c3ccccc3)c2C1
InChIKey: OFFYQPYZZMYNDH-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]- 8-OH-DPAT binding to 5-HT1A-receptor from rat cerebral cortex membranes
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 307.48, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(C)c2C1
InChIKey: LHGMAZXBORAQSD-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]- 8-OH-DPAT binding to 5-HT1A-receptor from rat cerebral cortex membranes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 245.41, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)c1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: IWAVDRVAMJKPLR-IHQVGLRUSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 642.61, ALogP 1.57, HBA 11, HBD 5, PSA 223.42, QED 0.15
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/c1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: GNKJILGHSLDICZ-DCZURJKMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 668.65, ALogP 1.97, HBA 11, HBD 5, PSA 223.42, QED 0.11
Compound (SMILES): COC1(c2cccc(OCc3ccc4ccccc4c3)c2)CCCCC1
InChIKey: UVUNOGVKWSTXDF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 346.47, ALogP 6.22, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): COC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2C[C@@H](O)C1N2C
InChIKey: XNEPFMQTSJAQGW-VGLNDMCTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.45, ALogP 3.07, HBA 5, HBD 1, PSA 59, QED 0.76
Compound (SMILES): CCOC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)C1N2C
InChIKey: WPSZKOIIDITBPV-NHMWQASMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 358.27, ALogP 3.09, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)c1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: WYYVIFHQMYJLJN-MZBLVXSRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 693.93, ALogP 2.11, HBA 9, HBD 6, PSA 183.32, QED 0.15
Compound (SMILES): COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: DPOVAJCRYIUTBD-HNNXBMFYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibitory concentration against tubulin assembly
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 385.42, ALogP 2.57, HBA 6, HBD 2, PSA 94.09, QED 0.84
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)OCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: NSIRWOKEFASLAP-SNSJSOOVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 708.75, ALogP 3.62, HBA 12, HBD 5, PSA 232.65, QED 0.07
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)OCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: QFRJLWJCUPSILB-VPWWIEHXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 638.62, ALogP 1.67, HBA 12, HBD 5, PSA 232.65, QED 0.1