lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(O)cc1)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: ITMAELNBSPGPRZ-UIPNDDLNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral inhibition against HIV-1 in MT-4 cell culture
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 576.67, ALogP 2.72, HBA 9, HBD 3, PSA 143.86, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)Nc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: IHDOVLHHTAJFKU-XAGHGKQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 509.56, ALogP 4.69, HBA 8, HBD 1, PSA 121.14, QED 0.47
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCC1
InChIKey: JHATVQRRMGRLKM-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 432.57, ALogP 1.38, HBA 4, HBD 0, PSA 81.24, QED 0.64
Compound (SMILES): CN(C)CCN(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: DIYGGJYYKNHEOP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.37, ALogP 6.13, HBA 3, HBD 1, PSA 59.37, QED 0.49
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc2oc(-c3ccc(Cl)cc3)nc12)n1cnc(C(N)=O)c1
InChIKey: HARPZZZNCPVLRK-SCLBCKFNSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibitory concentration against adenosine deaminase
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 424.89, ALogP 4, HBA 6, HBD 2, PSA 107.17, QED 0.47
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC.[I-]
InChIKey: SANXPMGEBDLSJX-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 372.49, ALogP 3.64, HBA 4, HBD 0, PSA 36.92, QED 0.73
Compound (SMILES): O=C(CCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCCCC1
InChIKey: IEDVLZYDXODDJB-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 349.48, ALogP 1.78, HBA 3, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCC(=O)N1CCCC1
InChIKey: RPLQARXZAYPTHJ-GJZGRUSLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 346.43, ALogP 0.89, HBA 4, HBD 0, PSA 84.72, QED 0.76
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(C)(N)COP(O)(O)=S)n2)cc1.O=C(O)C(F)(F)F
InChIKey: KRHFSHRDGASLLY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Effective concentration against sphingosine-1-phosphate receptor 1 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 425.54, ALogP 4.38, HBA 4, HBD 4, PSA 104.39, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)N(c2ccc(-c3cccc(C#N)c3)cc2)C2CCN(C3CCCC3)CC2)cc1
InChIKey: ASHROHBPVCQVJV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 494.64, ALogP 6.68, HBA 4, HBD 1, PSA 68.6, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCO2)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: POOYFSKIKCCODJ-JOQJHHFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral inhibition against HIV-1 in MT-4 cell culture
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 604.68, ALogP 2.74, HBA 10, HBD 2, PSA 142.09, QED 0.37
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: JUQPIABICJKAQY-KTJDEMTHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral inhibition against HIV-1 in MT-4 cell culture
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 618.71, ALogP 2.78, HBA 10, HBD 2, PSA 142.09, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC2CCCC2)cc1
InChIKey: HROGQBIYFLWWNM-AJIIGFCHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral inhibition against HIV-1 in MT-4 cell culture
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 590.7, ALogP 3.02, HBA 9, HBD 2, PSA 132.86, QED 0.36
Compound (SMILES): Nc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC2CCCCC2)c1
InChIKey: PGARSBKYUGXTLH-AJIIGFCHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral inhibition against HIV-1 in MT-4 cell culture
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 589.71, ALogP 2.98, HBA 9, HBD 3, PSA 149.65, QED 0.27
Compound (SMILES): Nc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC2CCCCC2)cc1
InChIKey: ROVMHUDIATYNMU-AJIIGFCHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 protease
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 589.71, ALogP 2.98, HBA 9, HBD 3, PSA 149.65, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(O)cc1)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: MXZUOYJAKKUHJB-AJIIGFCHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral inhibition against HIV-1 in MT-4 cell culture
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 590.7, ALogP 3.11, HBA 9, HBD 3, PSA 143.86, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2c(c1)OCO2)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: JZCAHOBXDOCSRW-KTJDEMTHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral inhibition against HIV-1 in MT-4 cell culture
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 618.71, ALogP 3.13, HBA 10, HBD 2, PSA 142.09, QED 0.36
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: CZMAOEAHNYOMPV-UGSBDYSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral inhibition against HIV-1 in MT-4 cell culture
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 632.73, ALogP 3.17, HBA 10, HBD 2, PSA 142.09, QED 0.35
Compound (SMILES): COc1nc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: LBRDTSFKAURCRO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 3.58, HBA 4, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): CO[C@@H](c1cccc(Cl)c1)[C@H]1[C@@H](c2ccccc2)CC(=O)N1C
InChIKey: ZGZITATXGCBJRC-QRQLOZEOSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.83, ALogP 4.04, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CC(C)c1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: OQCFORGSZJSAEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required for 50% inhibition of wild type human immunodeficiency virus type 1 reverse transcriptase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.83, ALogP 5.02, HBA 2, HBD 1, PSA 42.09, QED 0.86
Compound (SMILES): CCC(C)c1cc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIKey: HAXQIXZGORUPQK-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 380.44, ALogP 4.75, HBA 5, HBD 3, PSA 87.6, QED 0.61
Compound (SMILES): O=C(C1CCCC1)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCC2)c1
InChIKey: LBGXXEIDBSNVNA-ZEQRLZLVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 464.61, ALogP 4.41, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCC2)c1
InChIKey: ABZCWEMXIOFRPH-HJOGWXRNSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 490.6, ALogP 3.17, HBA 5, HBD 0, PSA 101.79, QED 0.63
Compound (SMILES): O=c1c(I)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: GQVTUDRXPMPVRX-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR
Measurement: IC50 = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 316.14, ALogP 1.16, HBA 3, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)cc1)N1CCCC1
InChIKey: YVVDWZDGEIWMOE-VXKWHMMOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 466.58, ALogP 2.14, HBA 4, HBD 0, PSA 81.24, QED 0.68
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)c2ccccc2)c1
InChIKey: AUPQKZYRWWBDRV-SDHOMARFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 498.58, ALogP 3.29, HBA 5, HBD 0, PSA 101.79, QED 0.59
Compound (SMILES): N#Cc1cccc(-c2ccc(N(C(=O)Nc3ccccc3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIKey: UCYFFDSDPSZAET-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 464.61, ALogP 6.67, HBA 3, HBD 1, PSA 59.37, QED 0.46
Compound (SMILES): O=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCC2)c1
InChIKey: HSAFMJCPYNPNLN-HJOGWXRNSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 523.63, ALogP 2.21, HBA 6, HBD 1, PSA 115.3, QED 0.59
Compound (SMILES): Sc1nc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: GPZDEXVCMNVCGO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 277.35, ALogP 3.86, HBA 4, HBD 1, PSA 30.71, QED 0.54
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CC=C[C@H]1C(N)=O
InChIKey: RNEHSZHXDXAAEX-KMFMINBZSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Dissociation constant for human peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.41, ALogP 0.24, HBA 5, HBD 4, PSA 159.26, QED 0.3
Compound (SMILES): CCCc1c(O)nc2ccc(Cl)cc2c1[S+]([O-])C1CCCCC1
InChIKey: QRBUGQMJMFAHKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required for 50% inhibition of wild type human immunodeficiency virus type 1 reverse transcriptase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 351.9, ALogP 4.99, HBA 3, HBD 1, PSA 56.18, QED 0.79
Compound (SMILES): CCC(C)c1cc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)c(O)cc1O
InChIKey: OHOJLMASLIOMNZ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.39, ALogP 4.4, HBA 5, HBD 3, PSA 87.6, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc(C(=O)N[C@@H](CCSC)C(=O)N2CCCC2)c1)C(=O)N1CCCC1
InChIKey: YICBXTOOMGLABY-VXKWHMMOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 534.75, ALogP 2.63, HBA 6, HBD 2, PSA 98.82, QED 0.43
Compound (SMILES): CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: DMZCCFMMPHJWQY-BKWLFHPQSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.61, ALogP 5.25, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): O=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: HLAGAYOQMQYVJL-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 372.47, ALogP 1.55, HBA 4, HBD 1, PSA 77.92, QED 0.79
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: YBLIQJGXRLZBCZ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CC(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: XXSOVMSTJJYBOO-QWHCGFSZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 260.34, ALogP 1.25, HBA 4, HBD 0, PSA 42.31, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2CCOC2)OC2CCCC2)cc1
InChIKey: JKDFYDZDPMZNMV-MIGGUSAYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 protease
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 548.66, ALogP 3.05, HBA 8, HBD 2, PSA 123.63, QED 0.39
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(OC)cc1)C(C)(C)C
InChIKey: VMXVHXSZACZJHA-OYUWMTPXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 protease
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 605.75, ALogP 3.42, HBA 8, HBD 3, PSA 143.5, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)OC2CCCC2)cc1
InChIKey: HGAIYDOVRVFWKX-OMYKBPHGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral inhibition against HIV-1 in MT-4 cell culture
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 703.82, ALogP 2.87, HBA 9, HBD 4, PSA 190.25, QED 0.13
Compound (SMILES): CN1CCN(CCN(C(=O)Nc2ccc(C(F)(F)F)c(F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: WZTUZQBTOLXMEM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 525.55, ALogP 5.67, HBA 4, HBD 1, PSA 62.61, QED 0.42
Compound (SMILES): Clc1ccccc1CNC[C@H]1CC[C@H](CCNc2ccccc2Cl)CC1
InChIKey: AINAOXBEBHZWSP-IYARVYRRSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.39, ALogP 6.39, HBA 2, HBD 2, PSA 24.06, QED 0.54
Compound (SMILES): N=C(NCCSC(c1ccccc1)c1ccccc1)NCCc1c[nH]cn1
InChIKey: XWXSKAHTIZZVLY-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 379.53, ALogP 3.59, HBA 3, HBD 4, PSA 76.59, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O[Si](C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BWXMOBMYRUQCGA-WFOQEEKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.62
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1cccc(Cl)c1
InChIKey: CKIVJANVCARMHY-KBAYOESNSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.8, ALogP 3.39, HBA 2, HBD 1, PSA 40.54, QED 0.94
Compound (SMILES): CN1CC[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1cccs1
InChIKey: NWEPCJXNHSZVPT-BMFZPTHFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.4, ALogP 3.27, HBA 3, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CC(=O)O[C@@H](c1cccs1)[C@H]1[C@@H](c2ccccc2)CC(=O)N1C
InChIKey: UFLQTPYBIKAHQL-OLMNPRSZSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 329.42, ALogP 3.37, HBA 4, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: XVTCFOHWVBUAHP-LYBOAATDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1682.3
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CC=C[C@H]1C(N)=O
InChIKey: MIXJVCTXFUBMKV-OREJSRFESA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Dissociation constant for human peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Measurement: Kd = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 515.46, ALogP 1.64, HBA 6, HBD 4, PSA 168.49, QED 0.3
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)NC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: DLQZRJPVQZVFAD-RUDFHFSYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1604.19
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)NC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: GCZOQARRUZBKJW-MCYCGVTOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 1618.22
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=O)[C@H]1CC(=O)NC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: IRWJOOUQTZFJNU-BNCBDLQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 1716.28
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N(C)[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: KROWKWCGBAVPLK-OIYPOMCLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1646.32
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: ADFZDPBLXBNPSV-NYWLXXSZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1646.32
Compound (SMILES): N#Cc1cccc(-c2ccc(N(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIKey: FNSISEJWJOQAKZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 550.6, ALogP 7.83, HBA 3, HBD 1, PSA 59.37, QED 0.33
Compound (SMILES): CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: CLEXYFLHGFJONT-DNMILWOZSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 425.61, ALogP 4.18, HBA 4, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): CNCCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: OSTMRUJPPBVRRB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.89, ALogP 5.28, HBA 3, HBD 2, PSA 68.16, QED 0.57
Compound (SMILES): O=C(O)c1ccc(CCN2CCN(C/C=C/c3ccc(Cl)cc3)CC2)cc1
InChIKey: YQIGCNRBMYEJID-OWOJBTEDSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 384.91, ALogP 3.91, HBA 3, HBD 1, PSA 43.78, QED 0.79
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccccc1C(=O)N1CCCC1
InChIKey: JKOIFKDBJFPDFH-LPHOPBHVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.48, ALogP 2.04, HBA 4, HBD 0, PSA 84.72, QED 0.79
Compound (SMILES): O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccccc21
InChIKey: QGWPMYZWJXKBHT-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)
Measurement: IC50 = 13110 nM (pChEMBL 4.880000114440918)
Descriptors: MW 293.35, ALogP 3.63, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): N#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1
InChIKey: WOXBARSAGMGXSF-HSZRJFAPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 478.96, ALogP 5.12, HBA 4, HBD 2, PSA 79.6, QED 0.51
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
InChIKey: RYAUSSKQMZRMAI-ALOPSCKCSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 303.49, ALogP 4.27, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=N)C(Cl)(Cl)Cl)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SWEVIHKTFQZWOP-XOKLNVNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 534.82, ALogP 4.8, HBA 8, HBD 1, PSA 115.89, QED 0.26
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCC1
InChIKey: BIPIDUZOUMYISB-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 418.54, ALogP 0.99, HBA 4, HBD 0, PSA 81.24, QED 0.67
Compound (SMILES): O=C(CCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCC1
InChIKey: HEZUHUXMRNTFNC-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 321.42, ALogP 1, HBA 3, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@H](N)COP(=O)(O)O)n2)cc1.O=C(O)C(F)(F)F
InChIKey: ZCSCDRUDJGGNKN-UNTBIKODSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Effective concentration against sphingosine-1-phosphate receptor 1 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.44, ALogP 4.09, HBA 4, HBD 4, PSA 121.46, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: PYDQMXRFUVDCHC-XAGHGKQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.54, ALogP 4.29, HBA 8, HBD 0, PSA 109.11, QED 0.46
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCC(=O)N1CCCCCC1
InChIKey: UZSVTQMYXYXHKN-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 388.51, ALogP 2.06, HBA 4, HBD 0, PSA 84.72, QED 0.72
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@@H]1C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: IGLQOKTVUBAILB-VDAHYXPESA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Dissociation constant for human peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 337.27, ALogP -1.53, HBA 5, HBD 4, PSA 159.26, QED 0.43
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: JGCRFEDIULKSFR-BPAFIMBUSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Dissociation constant for human peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 489.47, ALogP 1.28, HBA 5, HBD 4, PSA 159.26, QED 0.39
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCNCC(=O)OC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: WLSPYUOZXREWAE-NDCKPSKISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 1662.27
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CNCC(=O)OC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: FMKDABZDKTZQCG-XNWKMTOOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 1648.24
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: NBVJXDPKWIAOFN-AUTSMFBESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1672.35
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCNC(C(=O)O)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: WJHBEZMZLSEXIP-UXRZXRSKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 1702.34
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: MDLPSQDYDBGIDM-ZLNHGNLKSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Dissociation constant for human peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 355.26, ALogP -1.59, HBA 5, HBD 4, PSA 159.26, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: FJWDQDFFNNIYIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human (cloned) isozyme (hCA I) by the CO2 hydration method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 561.6, ALogP 4.65, HBA 7, HBD 5, PSA 172.29, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)cc1
InChIKey: ZSUMNRYQCPFSFL-ACXHZZMFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human (cloned) isozyme (hCA I) by the CO2 hydration method
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 575.62, ALogP 4.16, HBA 7, HBD 5, PSA 171.87, QED 0.14
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccccc1
InChIKey: OACPBABDSINWMY-GJZGRUSLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 297.36, ALogP 1.81, HBA 3, HBD 0, PSA 64.41, QED 0.84
Compound (SMILES): c1cnc2c(c1)O[C@H]1CCN3CC[C@@]1(C2)C3
InChIKey: SUPRUPHAEXPGPF-QWHCGFSZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha3-beta2
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.28, ALogP 1.48, HBA 3, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SMRGWTOAIPPICP-AZKXBNKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 460.52, ALogP 3.64, HBA 8, HBD 0, PSA 109.11, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIKey: JVQRQKBQQFXKAW-DQEYMECFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 502.62, ALogP 2.83, HBA 4, HBD 1, PSA 90.03, QED 0.66
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): O=C1C(=O)N(Cc2cc3ccccc3s2)c2c(Br)cccc21
InChIKey: UFOWXDUBQLPEOX-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: In vitro inhibitory concentration SARS coronavirus main protease (SARS CoV 3C-like protease) 
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 372.24, ALogP 4.39, HBA 3, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: UBEXFXYCNADKRR-ZHZZKWLMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 52.24 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1646.32
Compound (SMILES): CC1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: KWVISVAMQJWJSZ-DXZIWIJNSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 413.65, ALogP 5.29, HBA 3, HBD 2, PSA 41.49, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: KLGGDJQYLQYXCH-JELYZVLYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.45, ALogP 2.22, HBA 7, HBD 2, PSA 106.2, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: MQVPACXYSJDEHQ-MVPSLEAZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1626.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: ZWSIFNIMWCIVIU-FTYNLOLUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1641.94
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: GWMPLPRCVNXVGX-DCVARKJOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha7; Range is 100-200 nM
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1252.48
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: KLNGZPIQHVYTKR-MNUSCXAMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1318.5
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CS)[C@@H](C)O
InChIKey: LPYOFVQCAYSFSJ-ZPHNVFFWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha4-beta2; Range is 0.3-1.5 nM
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1561.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: UBFPRQOOAXMTBD-JQRIEUKHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2; Range is 0.3-1.5 nM
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1826.24
Compound (SMILES): CC(C)C(=O)N1CCC(N(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: XXTVDGZANMNIOX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 552.57, ALogP 7.07, HBA 3, HBD 1, PSA 76.44, QED 0.34
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(C)(N)COP(=O)(O)O)n2)cc1.O=C(O)C(F)(F)F
InChIKey: QNQVRZVVXJSKJS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Effective concentration against sphingosine-1-phosphate receptor 1 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 409.47, ALogP 4.26, HBA 4, HBD 4, PSA 121.46, QED 0.31
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCC1
InChIKey: JMPGEOYGXFCUQS-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 446.59, ALogP 1.77, HBA 4, HBD 0, PSA 81.24, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cccc(C(=O)N3CCC[C@H]3C(=O)N3CCCC3)c2)CC1
InChIKey: HEULOFYLOQVHPW-DQEYMECFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 581.71, ALogP 2.6, HBA 6, HBD 0, PSA 110.78, QED 0.54
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(-c2ccsc2)s1
InChIKey: GIUAKHCGCACFRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha4-beta2
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.47, ALogP 3.3, HBA 4, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCCC1CCCNC(c2cccnc2)C1
InChIKey: WETURKIDZIDHTP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 218.34, ALogP 3.31, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CNc1ccc([C@H]2CC(=O)N(C)[C@H]2[C@@H](O)c2ccc(-c3ccccc3)s2)cc1
InChIKey: QJNKCQCGNTXARO-YSZBQJHXSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 392.52, ALogP 4.5, HBA 4, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): COc1cc(C(=N)NCCCCCCCCN=C(N)c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIKey: LZPBIKKYZNJHSD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory constant against recombinant Trypanosoma cruzi trypanothione reductase was determined photometrically at 25 degree C in TR assay buffer (40 mM Hepes, 1 mM EDTA, pH 7.5)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 622.81, ALogP 7.52, HBA 6, HBD 3, PSA 111.18, QED 0.06