lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)c2c(c(O)c3nccnc3c2O)C1=O
InChIKey: SCVLGTRIPGGNPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 245.19, ALogP 0.27, HBA 6, HBD 2, PSA 103.62, QED 0.51
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1C1CCCC1
InChIKey: MYJPMLOHDODQIH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 299.29, ALogP 1.58, HBA 6, HBD 2, PSA 103.62, QED 0.61
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1C1CCNCC1
InChIKey: SPEGCKYMWTWGDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 314.3, ALogP 0.39, HBA 7, HBD 3, PSA 115.65, QED 0.51
Compound (SMILES): COc1ccc(CN2C(=O)c3c(c(O)c4nccnc4c3O)C2=O)c(OC)c1
InChIKey: LIWNSCWFLDIFQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 381.34, ALogP 1.85, HBA 8, HBD 2, PSA 122.08, QED 0.52
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccc(F)cc1
InChIKey: QYCZWFPWNCTSDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 339.28, ALogP 1.98, HBA 6, HBD 2, PSA 103.62, QED 0.55
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIKey: BRGOJUQZYBLQOM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 389.29, ALogP 2.86, HBA 6, HBD 2, PSA 103.62, QED 0.52
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1cccc(F)c1
InChIKey: NLFQWPZCQBOHNE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 339.28, ALogP 1.98, HBA 6, HBD 2, PSA 103.62, QED 0.55
Compound (SMILES): COc1cccc(OC)c1CN1C(=O)c2c(c(O)c3nccnc3c2O)C1=O
InChIKey: GYABVIBNMPSUHR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.34, ALogP 1.85, HBA 8, HBD 2, PSA 122.08, QED 0.52
Compound (SMILES): COc1cccc(CN2C(=O)c3c(c(O)c4nccnc4c3O)C2=O)c1OC
InChIKey: MBOUAUVGSYLSSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 381.34, ALogP 1.85, HBA 8, HBD 2, PSA 122.08, QED 0.52
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccc(Br)cc1F
InChIKey: IMIKAOZDVAIJRB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 418.18, ALogP 2.74, HBA 6, HBD 2, PSA 103.62, QED 0.49
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1cc(Br)ccc1F
InChIKey: ANFNQFAWFDZSJJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 418.18, ALogP 2.74, HBA 6, HBD 2, PSA 103.62, QED 0.49
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1cc(F)cc(F)c1
InChIKey: JBSJPTBIICCQGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 357.27, ALogP 2.12, HBA 6, HBD 2, PSA 103.62, QED 0.54
Compound (SMILES): COc1ccc(OC)c(CN2C(=O)c3c(c(O)c4nccnc4c3O)C2=O)c1
InChIKey: HAUWDRZRDATOHZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 381.34, ALogP 1.85, HBA 8, HBD 2, PSA 122.08, QED 0.52
Compound (SMILES): Cc1ccc(CN2C(=O)c3c(c(O)c4nccnc4c3O)C2=O)cc1
InChIKey: WAFYULZYHHCXHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.32, ALogP 2.15, HBA 6, HBD 2, PSA 103.62, QED 0.55
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: RWWBIGYMQIDTCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 405.29, ALogP 2.74, HBA 7, HBD 2, PSA 112.85, QED 0.51
Compound (SMILES): COc1ccccc1CN1C(=O)c2c(c(O)c3nccnc3c2O)C1=O
InChIKey: FFOOYSPCBAUUOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 351.32, ALogP 1.85, HBA 7, HBD 2, PSA 112.85, QED 0.55
Compound (SMILES): COc1ccc(CN2C(=O)c3c(c(O)c4nccnc4c3O)C2=O)cc1
InChIKey: KBJHEMOWMDENKI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 351.32, ALogP 1.85, HBA 7, HBD 2, PSA 112.85, QED 0.55
Compound (SMILES): Cc1csc(-c2cccc(CN3C(=O)c4c(c(O)c5nccnc5c4O)C3=O)c2)c1
InChIKey: ADHZJNQTZWIBND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 417.45, ALogP 3.87, HBA 7, HBD 2, PSA 103.62, QED 0.39
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1cccc(-c2ccccc2F)c1
InChIKey: ASADDHZKEDUQPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.38, ALogP 3.64, HBA 6, HBD 2, PSA 103.62, QED 0.39
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccc(-c2ccccc2F)cc1
InChIKey: WAQPMPFFABXGHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.38, ALogP 3.64, HBA 6, HBD 2, PSA 103.62, QED 0.39
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1CC
InChIKey: GMANOBSQEZOVMG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 325.45, ALogP 4.75, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccc(F)c(Cl)c1
InChIKey: NYFBVOSSMFVUMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 373.73, ALogP 2.63, HBA 6, HBD 2, PSA 103.62, QED 0.53
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1cccc(Cl)c1
InChIKey: NRAZMSNSDNTLIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 355.74, ALogP 2.49, HBA 6, HBD 2, PSA 103.62, QED 0.54
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccc(Cl)cc1
InChIKey: AWTLBSRRXAVXSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 355.74, ALogP 2.49, HBA 6, HBD 2, PSA 103.62, QED 0.54
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIKey: DLLTZXSYWRYJLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 390.18, ALogP 3.14, HBA 6, HBD 2, PSA 103.62, QED 0.51
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1cc(Cl)cc(Cl)c1
InChIKey: ZJXSMYCRPDPOKA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 390.18, ALogP 3.14, HBA 6, HBD 2, PSA 103.62, QED 0.51
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccccc1Br
InChIKey: QYZXRUVMKDWLRQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.19, ALogP 2.6, HBA 6, HBD 2, PSA 103.62, QED 0.51
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccncc1
InChIKey: WMVMYXUPQOVUKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 322.28, ALogP 1.23, HBA 7, HBD 2, PSA 116.51, QED 0.54
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1cccc2ccccc12
InChIKey: WSJLEFBBWHPLKT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.35, ALogP 2.99, HBA 6, HBD 2, PSA 103.62, QED 0.41
Compound (SMILES): CCNS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2
InChIKey: UKWVXNMBQJTJOS-LLVKDONJSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against recombinant human Phenylethanolamine N-methyl-transferase expressed in Escherichia coli using [methyl-3H]-AdoMet
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 272.35, ALogP 0.97, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1I
InChIKey: SFOGUIVHNCTJNB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.29, ALogP 4.79, HBA 3, HBD 0, PSA 39.19, QED 0.4
Compound (SMILES): O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CN[C@@H](CF)C2
InChIKey: BBUDQLKRZPRPFD-LLVKDONJSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against recombinant human Phenylethanolamine N-methyl-transferase expressed in Escherichia coli using [methyl-3H]-AdoMet
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 340.34, ALogP 1.9, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COCCCNS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2
InChIKey: DUVDGPSZMWUUNP-CYBMUJFWSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against recombinant human Phenylethanolamine N-methyl-transferase expressed in Escherichia coli using [methyl-3H]-AdoMet
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.4, ALogP 0.99, HBA 4, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2
InChIKey: SSUCQFQOXPPRKP-GFCCVEGCSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against recombinant human Phenylethanolamine N-methyl-transferase expressed in Escherichia coli using [methyl-3H]-AdoMet
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.37, ALogP 1.36, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): O=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CN[C@@H](CF)C2
InChIKey: GFLULHGGFBMVRA-SNVBAGLBSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against recombinant human Phenylethanolamine N-methyl-transferase expressed in Escherichia coli using [methyl-3H]-AdoMet
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 326.31, ALogP 1.51, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CCc1cnc2ccc(C(=O)C3CCC(OC)CC3)cc2c1
InChIKey: YBBSHUFNOQZMBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 297.4, ALogP 4.19, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2
InChIKey: JRESBJUYAQJNMA-SECBINFHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against recombinant human Phenylethanolamine N-methyl-transferase expressed in Escherichia coli using [methyl-3H]-AdoMet
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 244.29, ALogP 0.32, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): O=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CNC(CF)C2
InChIKey: GFLULHGGFBMVRA-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 326.31, ALogP 1.51, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CN(Cc1ccccc1)c1nc(O)nc(Nc2ccc3scnc3c2)n1
InChIKey: VMRHPZPEPRKOPG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2 at 10 uM ATP
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 364.43, ALogP 3.57, HBA 8, HBD 2, PSA 87.06, QED 0.56
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV RT K103N/Y181C mutant by cell based assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): CC(C)(Nc1nc(Cl)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIKey: HQOINTNTCVFCFZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2 at 10 uM ATP
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 396.91, ALogP 5.23, HBA 7, HBD 2, PSA 75.62, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CN[C@@H](CF)C2)N1CCSCC1
InChIKey: SBUKSNPHYWXCDG-CYBMUJFWSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against recombinant human Phenylethanolamine N-methyl-transferase expressed in Escherichia coli using [methyl-3H]-AdoMet
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 330.45, ALogP 1.41, HBA 4, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: UKWVXNMBQJTJOS-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.35, ALogP 0.97, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIKey: IULJUEZJZJFHMY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 397.39, ALogP 3.5, HBA 6, HBD 2, PSA 103.62, QED 0.41
Compound (SMILES): O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1CCc1ccccc1
InChIKey: VCEKCDKFNWJRME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Log of inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 335.32, ALogP 1.88, HBA 6, HBD 2, PSA 103.62, QED 0.56
Compound (SMILES): CC(C)(Nc1nc(NO)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIKey: DOXJXXFTEWRETQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2 at 10 uM ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.48, ALogP 4.37, HBA 9, HBD 4, PSA 107.88, QED 0.36
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
InChIKey: GQKDYKBJRUWPQU-JAKMQLQISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.37, ALogP -2.31, HBA 9, HBD 2, PSA 152.48, QED 0.56
Compound (SMILES): COc1nc(Nc2ccc3ncsc3c2)nc(NC(C)(C)c2ccccc2)n1
InChIKey: AKDWJKHIBCIRSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2 at 10 uM ATP
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 392.49, ALogP 4.58, HBA 8, HBD 2, PSA 84.85, QED 0.5
Compound (SMILES): CC(C)(Nc1nc(O)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIKey: BJNCGWGKNWXUIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2 at 10 uM ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.46, ALogP 4.28, HBA 8, HBD 3, PSA 95.85, QED 0.48
Compound (SMILES): Oc1nc(NCc2ccccc2)nc(Nc2ccc3ncsc3c2)n1
InChIKey: CQVHGVPCTLRAMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2 at 10 uM ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.41, ALogP 3.54, HBA 8, HBD 3, PSA 95.85, QED 0.51
Compound (SMILES): NS(=O)(=O)OCC1CCc2ccccc2O1
InChIKey: OXNGFJDSVRPPCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 243.28, ALogP 0.6, HBA 4, HBD 1, PSA 78.62, QED 0.84
Compound (SMILES): NS(=O)(=O)NCC1CCc2ccccc2O1
InChIKey: MVTNKPIKGGLNDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 242.3, ALogP 0.17, HBA 3, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): NS(=O)(=O)OCC1Oc2ccccc2O1
InChIKey: UAXDMVNWVLYKAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 231.23, ALogP 0, HBA 5, HBD 1, PSA 87.85, QED 0.79
Compound (SMILES): CCN(Cc1ccccc1)c1nc(O)nc(Nc2ccc3ncsc3c2)n1
InChIKey: CUTRRQNUXLUQCJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2 at 10 uM ATP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.46, ALogP 3.96, HBA 8, HBD 2, PSA 87.06, QED 0.53
Compound (SMILES): CC(C)N(Cc1ccccc1)c1nc(O)nc(Nc2ccc3ncsc3c2)n1
InChIKey: AODUHZPEXFCKHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2 at 10 uM ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.49, ALogP 4.35, HBA 8, HBD 2, PSA 87.06, QED 0.5
Compound (SMILES): CN(c1ccc2ncsc2c1)c1nc(O)nc(NC(C)(C)c2ccccc2)n1
InChIKey: XYPPNIGENTYIOF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2 at 10 uM ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.49, ALogP 4.3, HBA 8, HBD 2, PSA 87.06, QED 0.52
Compound (SMILES): CC(C)(Nc1nc(O)nc(Nc2ccc3[nH]cnc3c2)n1)c1ccccc1
InChIKey: BIAXZMJEGJLELQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2 at 10 uM ATP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 361.41, ALogP 3.54, HBA 7, HBD 4, PSA 111.64, QED 0.43
Compound (SMILES): COCCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: DUVDGPSZMWUUNP-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 316.4, ALogP 0.99, HBA 4, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: HNEIRZJZTYYDES-VPZBFSRCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V mutant
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 576.67, ALogP 2.52, HBA 9, HBD 2, PSA 132.86, QED 0.41
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1Cl
InChIKey: BSFXHAPAXMFAFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 331.84, ALogP 4.84, HBA 3, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: SSUCQFQOXPPRKP-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 286.37, ALogP 1.36, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1OC
InChIKey: IOCYQQQCJYMWDT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 327.42, ALogP 4.19, HBA 4, HBD 0, PSA 48.42, QED 0.77
Compound (SMILES): O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CNC(CF)C2
InChIKey: BBUDQLKRZPRPFD-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of wild type human PNMT
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 340.34, ALogP 1.9, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): NS(=O)(=O)NCC1Oc2ccccc2O1
InChIKey: KAZJLTGACHBMSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 230.25, ALogP -0.42, HBA 4, HBD 2, PSA 90.65, QED 0.74
Compound (SMILES): CCc1cc2cc(/C(=N\O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1OC
InChIKey: RIEWJGMERBFNAY-YWKBEEFXSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 4.19, HBA 5, HBD 1, PSA 63.94, QED 0.5
Compound (SMILES): Clc1ccc2c(c1)CC/C2=C\c1c[nH]cn1
InChIKey: FGJKKMYLQYGVLE-UXBLZVDNSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 230.7, ALogP 3.55, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): CCc1cc2cc(/C(=N\N)[C@H]3CC[C@@H](OC)CC3)ccc2nc1OC
InChIKey: QWELFTVINIAHGA-KIPQDODXSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 341.46, ALogP 3.67, HBA 5, HBD 1, PSA 69.73, QED 0.51
Compound (SMILES): C=C(c1ccc2nc(OC)c(CC)cc2c1)[C@H]1CC[C@@H](OC)CC1
InChIKey: WAWDAUXPOBTIET-UWUNEBHHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 325.45, ALogP 5.02, HBA 3, HBD 0, PSA 31.35, QED 0.77
Compound (SMILES): Clc1ccc2c(c1)CC/C2=C/c1c[nH]cn1
InChIKey: FGJKKMYLQYGVLE-POHAHGRESA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 230.7, ALogP 3.55, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C\c1c[nH]cn1
InChIKey: SNWLVVNOSVKKRA-UXBLZVDNSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 275.15, ALogP 3.66, HBA 1, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CNC(CF)C2)N1CCSCC1
InChIKey: SBUKSNPHYWXCDG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of wild type human PNMT
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 330.45, ALogP 1.41, HBA 4, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Cc1cc(C)cc(Cc2cc(C)[nH]c(=O)c2N(C)C)c1
InChIKey: SZGQAAZYKOPOHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 270.38, ALogP 2.96, HBA 2, HBD 1, PSA 36.1, QED 0.93
Compound (SMILES): Cc1cc2cc(C(C)(C#N)c3ccccc3)ccc2nc1O
InChIKey: LYKNFOYGIIXQJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor 1 transmembrane domain
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.35, ALogP 4.08, HBA 3, HBD 1, PSA 56.91, QED 0.77
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1c[nH]cn1
InChIKey: PZPZHHNJIWLCNC-UXBLZVDNSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 214.24, ALogP 3.04, HBA 1, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1c[nH]cn1
InChIKey: PZPZHHNJIWLCNC-POHAHGRESA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 11.17 nM (pChEMBL 7.949999809265137)
Descriptors: MW 214.24, ALogP 3.04, HBA 1, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): CCCCN(CCCC)c1c(Cc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O
InChIKey: GOENZKDNZFYFSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 50119 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.59, ALogP 5.86, HBA 2, HBD 1, PSA 36.1, QED 0.56
Compound (SMILES): CCc1cc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc2nc1C
InChIKey: BGUWZDWGJOBYAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 333.48, ALogP 5.5, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): CCc1cc2cc(C(=O)CC(C)C)ccc2nc1C
InChIKey: HTRSCSAGTJUVRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 255.36, ALogP 4.33, HBA 2, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): N#Cc1ccc2c(c1)CCC/C2=C/c1c[nH]cn1
InChIKey: AEBLXEQBDHHLKP-QPEQYQDCSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 235.29, ALogP 3.16, HBA 2, HBD 1, PSA 52.47, QED 0.83
Compound (SMILES): CCc1c(C)[nH]c(=O)c(NC(=S)Nc2ccccc2)c1Cc1cccc(C)c1
InChIKey: JCWPMVZXLZRWNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 391.54, ALogP 4.95, HBA 2, HBD 3, PSA 56.92, QED 0.54
Compound (SMILES): Cc1cc(CN(C)[C@H]2CCCC[C@@H]2N(C)c2nc(N)n3nc(-c4ccco4)nc3n2)no1
InChIKey: WJMISHYGQPAYRU-HOTGVXAUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.51, ALogP 2.54, HBA 11, HBD 1, PSA 127.64, QED 0.48
Compound (SMILES): CCc1cc2cc(C(=O)C3COc4ccccc4O3)ccc2nc1C
InChIKey: DNGNUEBUEKGOGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 333.39, ALogP 4.13, HBA 4, HBD 0, PSA 48.42, QED 0.68
Compound (SMILES): CCc1cc2cc(C(=O)C3COc4ccccc4C3)ccc2nc1C
InChIKey: DDFLNOQHBHICMN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 331.42, ALogP 4.54, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): N#Cc1ccc2c(c1)CC/C2=C\c1c[nH]cn1
InChIKey: FFOSLNTUQPRRRB-WUXMJOGZSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 221.26, ALogP 2.77, HBA 2, HBD 1, PSA 52.47, QED 0.8
Compound (SMILES): CCCC(=O)Nc1c(Cc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O
InChIKey: KUONZPPZYRZOFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 340.47, ALogP 4.19, HBA 2, HBD 2, PSA 61.96, QED 0.83
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)CC)c1Cc1cc(C)cc(C)c1
InChIKey: BVGFFMVYNQSJKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 312.46, ALogP 3.91, HBA 2, HBD 1, PSA 36.1, QED 0.91
Compound (SMILES): CCc1c(C)[nH]c(=O)c(NCc2ccccc2)c1Cc1cc(C)cc(C)c1
InChIKey: OUTMVTIDSCIPPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 360.5, ALogP 5.07, HBA 2, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCCC4)CC1
InChIKey: NPOBWKADZAGENT-GLRZTSSQSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.46, ALogP 4.89, HBA 3, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): O=C(Cc1ccsc1)c1ccc2nc3c(cc2c1)CCCO3
InChIKey: NGDJXLPPONOJNZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 309.39, ALogP 4.05, HBA 4, HBD 0, PSA 39.19, QED 0.69
Compound (SMILES): Cc1cc(C)cc(Cc2c(C)c(C(C)C)[nH]c(=O)c2N(C)C)c1
InChIKey: UJSLGEGJEVYRKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.46, ALogP 4.08, HBA 2, HBD 1, PSA 36.1, QED 0.92
Compound (SMILES): CCc1cc2cc(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)ccc2nc1C
InChIKey: GIJQLDXAKJQZHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.5, ALogP 4.94, HBA 4, HBD 0, PSA 59.5, QED 0.71
Compound (SMILES): Cc1cc(CN2C[C@H]3C[C@@H]2CN3c2nc(N)n3nc(-c4ccco4)nc3n2)no1
InChIKey: LINVQZKJPIIWRP-CHWSQXEVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.41, ALogP 1.12, HBA 11, HBD 1, PSA 127.64, QED 0.54
Compound (SMILES): CCc1cc2cc(C(=O)C3CCNCC3)ccc2nc1C
InChIKey: MMYUPPRVYXPREE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 3.29, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): N#Cc1ccc2c(c1)CC/C2=C/c1ncc[nH]1
InChIKey: FXOYAFMMJCSSTE-WQLSENKSSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 221.26, ALogP 2.77, HBA 2, HBD 1, PSA 52.47, QED 0.8
Compound (SMILES): Clc1ccc2c(c1)/C(=C/c1c[nH]cn1)CCC2
InChIKey: IXZHKLPXEBEKJV-IZZDOVSWSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 244.72, ALogP 3.94, HBA 1, HBD 1, PSA 28.68, QED 0.81
Compound (SMILES): CCNc1c(Cc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O
InChIKey: KEKRHNKYGGKUCC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 298.43, ALogP 3.89, HBA 2, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): CCCN(C)c1c(Cc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O
InChIKey: OHNWUOJIEMWYKF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.48, ALogP 4.3, HBA 2, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(Cc2ccccc2)Cc2ccccc2)c1Cc1cc(C)cc(C)c1
InChIKey: RRIWJWKQNKLHJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 450.63, ALogP 6.66, HBA 2, HBD 1, PSA 36.1, QED 0.33
Compound (SMILES): CCc1cc2cc(C(=O)CCc3ccccc3)ccc2nc1C
InChIKey: OJHPETTZSBWESU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 303.4, ALogP 4.92, HBA 2, HBD 0, PSA 29.96, QED 0.63
Compound (SMILES): CCCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1cc(C)cc(C)c1
InChIKey: LRVAUDNAIRDUQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.46, ALogP 3.91, HBA 2, HBD 1, PSA 36.1, QED 0.91
Compound (SMILES): CCOCCN(C)c1c(Cc2cccc(C)c2)c(CC)c(C)[nH]c1=O
InChIKey: WYAVQIMQXVYOJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 342.48, ALogP 3.62, HBA 3, HBD 1, PSA 45.33, QED 0.75
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1
InChIKey: QOTAQTRFJWLFCR-XFHMXUHZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGlu1 receptor
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 325.41, ALogP 3.95, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCN4C)CC1
InChIKey: FEMYXLZHLZHXFH-UJKQEGAGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 338.45, ALogP 4.01, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CCc1cc2cc(C(=O)C3CC4CCC3C4)ccc2nc1C
InChIKey: JDFWQYOHYDSAAI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 293.41, ALogP 4.72, HBA 2, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): O=C(CCc1ccccc1)c1ccc2nc3c(cc2c1)CCCO3
InChIKey: LQXZYHXSQNDGAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 317.39, ALogP 4.38, HBA 3, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)c1ccc2nc3c(cc2c1)CCCO3
InChIKey: HXUSRWUBSYSWII-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 303.36, ALogP 3.99, HBA 3, HBD 0, PSA 39.19, QED 0.69
Compound (SMILES): Cc1cc(C)cc(Cc2cc[nH]c(=O)c2N(C)C)c1
InChIKey: KNNXWVZMDDYOHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 7943 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.35, ALogP 2.65, HBA 2, HBD 1, PSA 36.1, QED 0.92
Compound (SMILES): Cc1cc(CN2CCC(CNc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)no1
InChIKey: IOSDNHKJKPASCM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 409.45, ALogP 1.98, HBA 11, HBD 2, PSA 136.43, QED 0.49
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C/c1c[nH]cn1
InChIKey: SNWLVVNOSVKKRA-POHAHGRESA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 275.15, ALogP 3.66, HBA 1, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)CCCSC)c1Cc1cc(C)cc(C)c1
InChIKey: HZXTYUBDPUXDNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.58, ALogP 4.64, HBA 3, HBD 1, PSA 36.1, QED 0.69
Compound (SMILES): CCc1c(C)[nH]c(=O)c(-n2cccc2)c1Cc1cc(C)cc(C)c1
InChIKey: PURFEOGTUNSLNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 320.44, ALogP 4.24, HBA 2, HBD 1, PSA 37.79, QED 0.77
Compound (SMILES): CCCNc1c(Cc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O
InChIKey: ZGZUTVMOEPZIBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.46, ALogP 4.28, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)CC#N)c1Cc1cccc(C)c1
InChIKey: BTAYUWNJKKALGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 309.41, ALogP 3.1, HBA 3, HBD 1, PSA 59.89, QED 0.86
Compound (SMILES): CCc1cc2cc(C(=O)C[C@H]3CC[C@@H](OC)CC3)ccc2nc1C
InChIKey: RHOPMSQZYZATJZ-GLRZTSSQSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.45, ALogP 4.88, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): CCc1cc2cc(C(=O)Cc3cccc(OC)c3)ccc2nc1C
InChIKey: UBIZVBKNZLNMHZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 319.4, ALogP 4.54, HBA 3, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)c1ccc2cc3c(nc2c1)OCCC3
InChIKey: VPAHKCUVGRWFGA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 303.36, ALogP 3.99, HBA 3, HBD 0, PSA 39.19, QED 0.69
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)CC)c1Cc1cccc(/C=C/C#N)c1
InChIKey: UOZDWSRONYZLQO-DHZHZOJOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 335.45, ALogP 3.83, HBA 3, HBD 1, PSA 59.89, QED 0.82