lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@H]1CCc2cccc(O)c2C1
InChIKey: KTJZAXFDNXGQDU-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration of compound required to inhibit cortical 5-hydroxytryptamine 1A receptor binding sites in rat brain was evaluated
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 191.27, ALogP 1.81, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): COc1cccc(N(C(=O)c2cccs2)C(=S)OCCN2C(=O)c3ccccc3C2=O)c1
InChIKey: SGJLVNUBWLQFMS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 466.54, ALogP 4, HBA 7, HBD 0, PSA 76.15, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1cccc(Br)c1
InChIKey: PDXGISFHDFDMDM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 515.41, ALogP 4.76, HBA 6, HBD 0, PSA 66.92, QED 0.36
Compound (SMILES): C[C@](CCC(=O)O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)o1)C(=O)O
InChIKey: WVFMOCGMKPUTRR-AKYJZCGHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against recombinant human dihydrofolate reductase (DHFR)
Measurement: Ki = 9.87 nM (pChEMBL 8.010000228881836)
Descriptors: MW 446.46, ALogP 0.89, HBA 9, HBD 6, PSA 206.69, QED 0.32
Compound (SMILES): C[C@](CCC(=O)O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)s1)C(=O)O
InChIKey: KHOJROSRJZQVSX-AKYJZCGHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against recombinant human dihydrofolate reductase (DHFR)
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 462.53, ALogP 1.36, HBA 9, HBD 6, PSA 193.55, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccccc1)N(C(=S)OCCOc1ccccc1)c1ccccc1
InChIKey: ZTBGBZXASWZCDN-WUKNDPDISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 403.5, ALogP 5.11, HBA 4, HBD 0, PSA 38.77, QED 0.31
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccccc1)c1ccccc1
InChIKey: AXCXEQLXDMDDKH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.49, ALogP 3.93, HBA 5, HBD 0, PSA 66.92, QED 0.45
Compound (SMILES): O=C(c1ccccc1)N(C(=S)OCCc1ccccc1)c1ccccc1
InChIKey: UJHINOIKABKOTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 361.47, ALogP 4.88, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GQNTYJRUQFVQDY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 389-640
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 467.29, ALogP 4.16, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1cccc([N+](=O)[O-])c1
InChIKey: VNKMQZQPWZWDCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 481.51, ALogP 3.9, HBA 8, HBD 0, PSA 110.06, QED 0.23
Compound (SMILES): O=C(c1ccccc1)N(C(=S)OCCSc1ccccc1)c1ccccc1
InChIKey: DFLGTUYBJVKKCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 393.53, ALogP 5.43, HBA 4, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: UVJDRLQYFHNJIK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.28, ALogP 4.7, HBA 8, HBD 2, PSA 115.17, QED 0.4
Compound (SMILES): O=C(c1ccco1)N(C(=S)OCCc1ccccc1)c1ccccc1
InChIKey: MQDMRGAFVCZTEC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 351.43, ALogP 4.47, HBA 4, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1)N(C(=S)OCCc1ccccc1)c1ccccc1
InChIKey: HNMNVBZJENEDFS-WUKNDPDISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.5, ALogP 5.28, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCC3
InChIKey: HKELRUMBUSUQHV-FYYLOGMGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 407.53, ALogP 4.39, HBA 4, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\C1CC1CCCCC(=O)O
InChIKey: DUTNGCOLYMDALQ-UTCFTNDSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.51, ALogP 6.46, HBA 1, HBD 1, PSA 37.3, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\C1CC1CCCC(=O)O
InChIKey: QQHGNGMKCHAGCP-JIXRGSAKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 316.49, ALogP 6.07, HBA 1, HBD 1, PSA 37.3, QED 0.25
Compound (SMILES): CC(=O)N[C@@H]1CSSC(C)(C)[C@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: FWEONMXPHGWDHS-IATRGZMQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 125[I] Fibrinogen binding to isolated purified human fibrinogen receptor
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 619.73, ALogP -3.75, HBA 10, HBD 9, PSA 290.29, QED 0.05
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VWSPWOIXVVRAKZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.42, ALogP 3.71, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): O=NN(c1ccccc1)c1ccccc1
InChIKey: UBUCNCOMADRQHX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 198.22, ALogP 3.51, HBA 2, HBD 0, PSA 32.67, QED 0.56
Compound (SMILES): CCCCOC(=O)N(C(=S)OC(C)COc1ccccc1)c1ccccc1
InChIKey: CWCWLSYNMKNPBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 387.5, ALogP 5.2, HBA 5, HBD 0, PSA 48, QED 0.46
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JZZSDHBUYACBNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.46, ALogP 2.64, HBA 10, HBD 3, PSA 169.54, QED 0.33
Compound (SMILES): CC(C)C(NC(=O)CN1CC[C@H](NC(=O)c2ccc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)cc2)C1=O)C(=O)C(F)(F)F
InChIKey: ABGDYPPXYFMNSQ-ZQRQZVKFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 >> 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 631.03, ALogP 2.06, HBA 7, HBD 3, PSA 158.82, QED 0.36
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCC3
InChIKey: IOXYLQYEPCUPNE-FYYLOGMGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 389.54, ALogP 4.25, HBA 4, HBD 1, PSA 49.57, QED 0.61
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\C1SC1CCCC(=O)OC
InChIKey: UVBQAJZBOBYZGD-GDYIDAEQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 348.55, ALogP 6.01, HBA 3, HBD 0, PSA 26.3, QED 0.13
Compound (SMILES): Cc1ccc2c(C)cc(C)c(CCC3C[C@@H](O)CC(=O)O3)c2c1
InChIKey: IPXWDPHSKPNCLL-AAFJCEBUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 312.41, ALogP 3.76, HBA 3, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C1C[C@H](O)CC(CCc2c(Cl)cc(Cl)c3cc(Cl)ccc23)O1
InChIKey: ZWTXDHXYESDLCS-NFJWQWPMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 373.66, ALogP 4.8, HBA 3, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: FVFSYIHQKDNCSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 724-889
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.4, ALogP 3.13, HBA 10, HBD 2, PSA 133.63, QED 0.44
Compound (SMILES): COc1ccc(C2OC(=O)NC2=O)c(OC)c1
InChIKey: DYQPYOADVGRZGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 237.21, ALogP 1.01, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): CC(C)C(NC(=O)CN1CCCC[C@H](NC(=O)c2ccc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)cc2)C1=O)C(=O)C(F)(F)F
InChIKey: GWJOQJXRUSTDIV-BBQAJUCSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 >> 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 659.08, ALogP 2.84, HBA 7, HBD 3, PSA 158.82, QED 0.35
Compound (SMILES): CC(C)C(NC(=O)CN1C(=O)[C@@H](NC(=O)c2ccc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)cc2)C[S+]([O-])c2ccccc21)C(=O)C(F)(F)F
InChIKey: NWIKXJQGKACVOI-NFVPTHIBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 741.17, ALogP 2.98, HBA 8, HBD 3, PSA 181.88, QED 0.27
Compound (SMILES): Cc1cc(Cl)c2ccc(Cl)cc2c1CCC1C[C@@H](O)CC(=O)O1
InChIKey: DDRAMGUROMYXMD-PZORYLMUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 353.25, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCC3
InChIKey: HKELRUMBUSUQHV-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 407.53, ALogP 4.39, HBA 4, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): c1ccc(N2CCN(CCC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: GXOXNWXNCBKFTM-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 379.55, ALogP 4.05, HBA 5, HBD 1, PSA 44.29, QED 0.79
Compound (SMILES): Fc1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: FANDJZBJYJYKGY-KESTWPANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 383.52, ALogP 3.8, HBA 5, HBD 1, PSA 44.29, QED 0.82
Compound (SMILES): CC(COc1ccccc1)OC(=S)N(C(=O)c1cccs1)c1ccccc1
InChIKey: HMIJTZVAVZAXEU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.52, ALogP 5.16, HBA 5, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCC3
InChIKey: IOXYLQYEPCUPNE-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 389.54, ALogP 4.25, HBA 4, HBD 1, PSA 49.57, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1cccc(Cl)c1
InChIKey: CQBLYIFHUKTOCD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 470.96, ALogP 4.65, HBA 6, HBD 0, PSA 66.92, QED 0.4
Compound (SMILES): CC(=O)c1cccc(N(C(=O)c2cccs2)C(=S)OCCN2C(=O)c3ccccc3C2=O)c1
InChIKey: VNJHGRJSDJIQPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 478.55, ALogP 4.2, HBA 7, HBD 0, PSA 83.99, QED 0.3
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1cccc(F)c1
InChIKey: WCKLILHCSSRLEZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 454.5, ALogP 4.13, HBA 6, HBD 0, PSA 66.92, QED 0.43
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H](CCCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: ZTUMLIYWQSQXKN-CXPQHEJVSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibitory concentration needed to halve the control NADH oxidase activity in bovine heart submitochondrial particles (SMP)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 590.93, ALogP 9.92, HBA 5, HBD 1, PSA 64.99, QED 0.08
Compound (SMILES): O=NN1CCCC1c1cccnc1
InChIKey: XKABJYQDMJTNGQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 177.21, ALogP 1.9, HBA 3, HBD 0, PSA 45.56, QED 0.65
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: JWOGUUIOCYMBPV-GMFLJSBRSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 623.8, ALogP 3.07, HBA 7, HBD 3, PSA 138.84, QED 0.31
Compound (SMILES): O=NN(CCO)CCO
InChIKey: YFCDLVPYFMHRQZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 134.13, ALogP -1.05, HBA 4, HBD 2, PSA 73.13, QED 0.37
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCS3
InChIKey: DPASSLWFBPICMV-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 425.57, ALogP 4.54, HBA 5, HBD 1, PSA 49.57, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1cccc(C(F)(F)F)c1
InChIKey: INRJJIXXFTVMSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 504.51, ALogP 5.01, HBA 6, HBD 0, PSA 66.92, QED 0.36
Compound (SMILES): CCc1ccccc1N(C(=O)c1cccs1)C(=S)OCCN1C(=O)c2ccccc2C1=O
InChIKey: ASCVMMBBYCKNNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 464.57, ALogP 4.56, HBA 6, HBD 0, PSA 66.92, QED 0.4
Compound (SMILES): Cc1cccc(N(C(=O)c2cccs2)C(=S)OCCN2C(=O)c3ccccc3C2=O)c1
InChIKey: NVYHWLBQRJOGQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 4.3, HBA 6, HBD 0, PSA 66.92, QED 0.43
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(C)(=O)=O)cc4)n3)c2)CCOCC1
InChIKey: WSCRVCJAJAXULJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for its inhibitory activity against Prostaglandin G/H synthase 1 using monocytes-like cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.63, ALogP 5.31, HBA 7, HBD 0, PSA 79.65, QED 0.3
Compound (SMILES): O=C(c1cccs1)N(C(=S)OCCOc1ccccc1)c1ccccc1
InChIKey: BDBFBFJSXFQEGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 383.49, ALogP 4.78, HBA 5, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): O=C(c1ccco1)N(C(=S)OCCOc1ccccc1)c1ccccc1
InChIKey: MUASZSXJGBBMCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 367.43, ALogP 4.31, HBA 5, HBD 0, PSA 51.91, QED 0.48
Compound (SMILES): CNC(=O)CN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F
InChIKey: LREXKLXPBKWJTJ-HRAATJIYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 464.44, ALogP 3.06, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): CC(C)NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: PRLFUSISELQPTQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 492.89, ALogP 6.33, HBA 4, HBD 3, PSA 92.35, QED 0.37
Compound (SMILES): COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C(C)C)C(=O)[C@@H]2C)cc1
InChIKey: GBZUXDPXMPXSQT-YLJYHZDGSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.53, ALogP 5.36, HBA 3, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): O=C(O)c1nccn1Cc1ccccc1
InChIKey: QEEBXPXPYKOARL-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 63460 nM (pChEMBL 4.199999809265137)
Descriptors: MW 202.21, ALogP 1.63, HBA 3, HBD 1, PSA 55.12, QED 0.82
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: WWOJSFIUZDNCOE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: ZWMQLNXGNSNUEO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 226.28, ALogP 2.2, HBA 2, HBD 2, PSA 55.12, QED 0.79
Compound (SMILES): COc1cc(Cc2c(-c3ccc(OCCN4CCCC4CO)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIKey: GHEMVOFVZQDLMK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 572.77, ALogP 6.3, HBA 7, HBD 2, PSA 65.4, QED 0.22
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(CC(=O)Nc2cccc(SC)c2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: JCLFCTBEKRZHEA-YADNCKNDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 765.71
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN1CCC2(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2)CCCCCCN1CCC2(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2
InChIKey: VWEQLDJRUYNWOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]pirenzepine to muscarinic receptor (M1) in rat cortex homogenates
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 955.34, ALogP 10.93, HBA 10, HBD 0, PSA 84.02, QED 0.04
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1)CCCCCCN1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: YYSVGDFPWCNCAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]pirenzepine to muscarinic receptor (M1) in rat cortex homogenates
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 927.37, ALogP 11.99, HBA 8, HBD 0, PSA 65.56, QED 0.04
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(C(=O)NCCNc3ccccc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ISZYDSYJLHHTIK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 568.98, ALogP 7.64, HBA 4, HBD 4, PSA 91.49, QED 0.16
Compound (SMILES): COCCNC(=O)c1cccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: CCUNWBJZMCANKF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 507.9, ALogP 6.17, HBA 4, HBD 3, PSA 88.69, QED 0.32
Compound (SMILES): CN(C)C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: DZZIQQYIDWNWDQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.86, ALogP 5.89, HBA 4, HBD 2, PSA 83.56, QED 0.48
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)N[C@]1(C)C[C@@H](C(=O)N[C@@H](CC)B2OC3C4CC(C[C@]3(C)O2)C4(C)C)n2c1ncc(NCc1cccc(C(F)(F)F)c1)c2=O
InChIKey: RMCQCTDXSJPGBW-RUHDASNWSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 792.66
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccccc2C(=O)O)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: QVPSOYDOMDPXLQ-VQFFNFRPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 764.61
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2cccc(C(=O)OC)c2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: QITCPPKBAVNIRZ-ISMAWZHCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 778.64
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2cccc3ccccc23)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: ZZNODCOQBQCYOO-MQIKNHNJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 770.66
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccccc2C)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: WFIWDIHNAAIQHM-WZUQOFSUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 734.63
Compound (SMILES): COc1ccc([C@@H]2Cc3c(OC)cccc3N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIKey: KIGPLKABIFRXMD-VQIMIIECSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.5, ALogP 3.57, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): CC(Cc1ccccc1)NC(=O)c1ccc(N)cc1
InChIKey: JJFYKCMGTKSTMT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 254.33, ALogP 2.63, HBA 2, HBD 2, PSA 55.12, QED 0.82
Compound (SMILES): CCC[C@H]1C(=O)N(CCN(C)C)c2ccccc2C[C@H]1c1ccc(OC)cc1
InChIKey: VNXOLHFSXRJGAF-YADHBBJMSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.53, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): COc1cc(Cc2c(-c3ccc(NC(=O)CN4CCS(=O)(=O)CC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIKey: HVFMQUBMQJSGAC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 619.81, ALogP 5.14, HBA 8, HBD 2, PSA 99.18, QED 0.27
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2)cc1
InChIKey: QWUIXYUMYVGFTM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 568.98, ALogP 8.11, HBA 4, HBD 3, PSA 82.7, QED 0.21
Compound (SMILES): COc1cccc([C@@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)c1
InChIKey: NBEZWPLKNBMAIM-RBBKRZOGSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 430.93, ALogP 3.51, HBA 5, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): C=CC[C@H]1C(=O)N(CCN(C)C)c2ccccc2C[C@H]1c1ccc(OC)cc1
InChIKey: ZKDCTJVGBODVRR-YADHBBJMSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.52, ALogP 4.12, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): COc1cc(Cc2c(-c3ccc(OCC(N)CO)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIKey: WUWCCBLBZCVFIK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 518.68, ALogP 5.17, HBA 7, HBD 3, PSA 88.18, QED 0.27
Compound (SMILES): C[C@@H](NCc1cc(Cl)cc2nc(O)c(O)nc12)P(=O)(O)O
InChIKey: ZLIJLEWZZAOXBM-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for its binding affinity for the glycine binding site on N-methyl-D-aspartate glutamate receptor by using [3H]MDL-105519 binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 333.67, ALogP 1.31, HBA 6, HBD 5, PSA 135.8, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(N)(=O)=O)cc2)cc1
InChIKey: NWVSMWBHUXOVRR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 406.58, ALogP 3.18, HBA 3, HBD 4, PSA 96.58, QED 0.34
Compound (SMILES): COc1cc2c(c(O)c1OC)c(=O)c1ccccc1n2C
InChIKey: ATBZZQPALSPNMF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 285.3, ALogP 2.41, HBA 5, HBD 1, PSA 60.69, QED 0.73
Compound (SMILES): O=C1c2cc(O)c(O)cc2C2c3ccc(O)c(O)c3OCC12O
InChIKey: CJQIKSGVPXOGJF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.26, ALogP 0.96, HBA 7, HBD 5, PSA 127.45, QED 0.46
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)C[C@@H](c1ccc(OC)cc1)[C@@H](OC(C)=O)C(=O)N2CCN(C)C
InChIKey: WNFIAHVGLPYZKH-JTHBVZDNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 469.54, ALogP 2.58, HBA 7, HBD 1, PSA 97.41, QED 0.62
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccc(F)cc2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: UPBCVHYXJCTEER-MUEVBLDDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 738.59
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2CCCN2C(=O)[C@@H](NC(=O)Cc2ccccc2)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O
InChIKey: BZVUMAAUJWKVFP-PVWBIIISSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 821.94, ALogP -0.13, HBA 9, HBD 9, PSA 265.01, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O
InChIKey: OEMJWWPUTLNCBD-ZVTBYLAHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 569.71, ALogP 0.49, HBA 6, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IFNPTXPWWYFXLK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 461.44, ALogP 4.09, HBA 10, HBD 2, PSA 158.31, QED 0.27
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FMBRLWKPOKELMV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 447.42, ALogP 3.7, HBA 10, HBD 2, PSA 158.31, QED 0.29
Compound (SMILES): CN(C)[C@@H]1CCc2cccc(O)c2C1
InChIKey: KTJZAXFDNXGQDU-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration of compound required to inhibit cortical 5-hydroxytryptamine 1A receptor binding sites in rat brain was evaluated
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 191.27, ALogP 1.81, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): COc1cc(Cc2c(-c3ccc(CCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIKey: IALWLPCFKMIEIN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 526.75, ALogP 7.11, HBA 5, HBD 1, PSA 35.94, QED 0.25
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccc(Cl)cc2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: OGKJNVYTBPIPPH-MUEVBLDDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 755.05
Compound (SMILES): S=c1[nH]ccn1Cc1ccccc1
InChIKey: AOCFYLGZVCPZML-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 190.27, ALogP 2.59, HBA 2, HBD 1, PSA 20.72, QED 0.72
Compound (SMILES): CC(=N)NCCCC[C@H](N)[C@@H](O)CO
InChIKey: SWFGZPKOOOLHNM-IUCAKERBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Compound was evaluated for the Inhibition of induced isoform of Inducible nitric oxide synthase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 203.29, ALogP -0.58, HBA 4, HBD 5, PSA 102.36, QED 0.22
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)O1
InChIKey: SBYYYVAMWBVIIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 177.16, ALogP 0.99, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CC[C@H]1C(=O)N(CCN(C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1
InChIKey: NRBGVEGWNHMORM-MOPGFXCFSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 434.5, ALogP 4.97, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): CC1(C)Nc2ccc(-c3cccc(Cl)c3)cc2C(C)(C)O1
InChIKey: UOSQTHOCALGTIP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 301.82, ALogP 5.42, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): COc1cc2c3c(oc(=O)c2cc1OC)CCCC3=O
InChIKey: FSKLWXSWCKQJDV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 274.27, ALogP 2.33, HBA 5, HBD 0, PSA 65.74, QED 0.84
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)N[C@]2(C)C[C@@H](C(=O)N[C@@H](CC)B3OC4C5CC(C[C@]4(C)O3)C5(C)C)n3c2ncc(NCc2cccc(C(F)(F)F)c2)c3=O)c1
InChIKey: HZZGWKOBCQTHHC-QKQHLIOXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 792.66
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccccc2[N+](=O)[O-])c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: YWCHJVLZZQLKRD-GZWSCSFWSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 765.6
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Cc2ccccc2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: VADLJAJIKZBLLN-BGOMSHTFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 719.61
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccccc2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: VVYYKPYCUPTBBT-OFANPTSISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 720.6
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccco1)c1ccc(Cl)cc1
InChIKey: PNQFAKVOOYJITA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 454.89, ALogP 4.18, HBA 6, HBD 0, PSA 80.06, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)C2(NC(=O)[C@@H](N)Cc3ccc(O)cc3)CCCCC2)CCCCC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: MKVDCKMVRJTTEN-FXZOGHEHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE (0.63 nM) from Opioid receptor delta 1
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 800.95, ALogP -0.26, HBA 10, HBD 10, PSA 301.24, QED 0.09
Compound (SMILES): COc1cc(Cc2c(-c3ccc(CCN)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIKey: LHTKTQNAKFPACM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 472.65, ALogP 5.97, HBA 5, HBD 2, PSA 58.72, QED 0.33
Compound (SMILES): Fc1cc(F)cc(Cn2ncnc2S)c1
InChIKey: CSENNVXEEZFGAX-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 227.24, ALogP 1.89, HBA 4, HBD 1, PSA 30.71, QED 0.79
Compound (SMILES): Fc1cccc(Cn2ncnc2S)c1
InChIKey: CNCIIDBWAGTBLU-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 209.25, ALogP 1.75, HBA 4, HBD 1, PSA 30.71, QED 0.76
Compound (SMILES): CC1(C)OC(C(F)(F)F)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: WCLGFCXIOBIRSU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 341.76, ALogP 5.57, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(c2ccccc2)O1
InChIKey: JIXOXKZNTPAKSI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 358.42, ALogP 5.42, HBA 3, HBD 1, PSA 45.05, QED 0.67
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(CC(=O)Nc2ccccc2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: BQSASJRYHLWHJI-DWOBOKKRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 719.61
Compound (SMILES): C#CCN(C)CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F
InChIKey: YKJPYKGNINBUAS-GBXCKJPGSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 488.51, ALogP 3.88, HBA 5, HBD 0, PSA 59.08, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WEVIKJNIMKHDHG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 611.02, ALogP 7.88, HBA 5, HBD 3, PSA 91.93, QED 0.2
Compound (SMILES): COc1ccncc1NC(=O)c1cccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: BUTXAIUQXDDPQJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 556.93, ALogP 7.45, HBA 5, HBD 3, PSA 101.58, QED 0.22
Compound (SMILES): CN(CC(=O)NCC(c1ccccc1)c1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O
InChIKey: QGEKWHBUGJDNRH-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human Cathepsin G
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 670.7, ALogP 7.12, HBA 4, HBD 3, PSA 124.01, QED 0.1