lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC(=O)c1ccccc1F)C(=O)NC1CCC(NC(=O)C(=O)CC(=O)c2ccccc2F)CC1
InChIKey: NVDZWFJOKRQWOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 498.48, ALogP 2.49, HBA 6, HBD 2, PSA 126.48, QED 0.29
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1ccc(F)cc1
InChIKey: ZJUQNFZUEXNPSA-POHAHGRESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.19, ALogP 1.62, HBA 4, HBD 1, PSA 63.6, QED 0.37
Compound (SMILES): O=C(CC(=O)c1ccc(F)cc1)C(=O)NC1CCC(NC(=O)C(=O)CC(=O)c2ccc(F)cc2)CC1
InChIKey: WHNLRJKWXWOXFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.48, ALogP 2.49, HBA 6, HBD 2, PSA 126.48, QED 0.29
Compound (SMILES): O=C(CC(=O)c1ccccc1Cl)C(=O)NC1CCN(C(=O)C(=O)CC(=O)c2ccccc2Cl)CC1
InChIKey: ABNCNMCZOZKTGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 517.37, ALogP 3.08, HBA 6, HBD 1, PSA 117.69, QED 0.31
Compound (SMILES): O=C(CC(=O)c1ccccc1Cl)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2ccccc2Cl)CC1
InChIKey: HRHZCYLRORFMDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.34, ALogP 2.65, HBA 6, HBD 0, PSA 108.9, QED 0.31
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: BWCOSRADYHVGIB-UITAMQMPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 260.17, ALogP 2.41, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): O=C(CC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC1CCC(NC(=O)C(=O)CC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: NECSXLIQONULOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 598.5, ALogP 4.25, HBA 6, HBD 2, PSA 126.48, QED 0.18
Compound (SMILES): O=C(CC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JHECDHCIKISNPT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 570.44, ALogP 3.38, HBA 6, HBD 0, PSA 108.9, QED 0.21
Compound (SMILES): COc1cccc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: DIDGNCXCBYYBEA-POHAHGRESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 222.2, ALogP 1.4, HBA 4, HBD 2, PSA 83.83, QED 0.46
Compound (SMILES): CC1OC(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)=NNC1=O
InChIKey: YLBKDRAXARKXCP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.22, ALogP 4.19, HBA 5, HBD 1, PSA 83.71, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)c1
InChIKey: TVNHLWWJVGGFQS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 after 17 hrs
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 446.5, ALogP 3.87, HBA 7, HBD 4, PSA 142.79, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)c1
InChIKey: HPDGNTVEPAKSPV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 after 17 hrs
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 418.45, ALogP 3.09, HBA 7, HBD 4, PSA 142.79, QED 0.29
Compound (SMILES): Nc1cccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)c1
InChIKey: BYKMCJLDXBMWTO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 after 17 hrs
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 346.39, ALogP 2.11, HBA 6, HBD 4, PSA 130.48, QED 0.24
Compound (SMILES): Nc1cccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)c1
InChIKey: LCEBFBMOFAYCLM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 after 17 hrs
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 318.33, ALogP 1.33, HBA 6, HBD 4, PSA 130.48, QED 0.26
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnn(-c2cccs2)n1
InChIKey: WYXJKYSALZTEHS-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 4.1, HBA 6, HBD 0, PSA 60.67, QED 0.43
Compound (SMILES): Cc1cc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)ccc1F
InChIKey: MLTJSHKDQQQOHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 332.36, ALogP 2.03, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)c(C)c1
InChIKey: PLCKTMGWXIPGQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 344.4, ALogP 1.9, HBA 6, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3C(F)(F)F)nn2)cc1
InChIKey: FZLIWPMDHDJPEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A by CO2 hydration assay
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.34, ALogP 2.6, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): Cc1cc([C@H]2C[C@H]3CC[C@H]2N3)on1
InChIKey: GEEFPQBPVBFCSD-HRDYMLBCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat cortical membrane
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 178.24, ALogP 1.59, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): Cc1cc([C@@H]2C[C@H]3CC[C@H]2N3)on1
InChIKey: GEEFPQBPVBFCSD-IWSPIJDZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat cortical membrane
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 178.24, ALogP 1.59, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): Cc1cc(C2=CC3CCC2N3)on1
InChIKey: SLGZVZSKPWANIB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat cortical membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 176.22, ALogP 1.5, HBA 3, HBD 1, PSA 38.06, QED 0.7
Compound (SMILES): Cc1cc(C2=CC3CCC2N3C)on1
InChIKey: VAFZJTZYIZABRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat cortical membrane
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 190.25, ALogP 1.84, HBA 3, HBD 0, PSA 29.27, QED 0.68
Compound (SMILES): C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: HNOSJVWYGXOFRP-UNPOXIGHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10160 nM (pChEMBL 4.989999771118164)
Descriptors: MW 490.73, ALogP 4.79, HBA 5, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ncccc43)nc2C1
InChIKey: NRFLENYZWXTQOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 6654 nM (pChEMBL 5.179999828338623)
Descriptors: MW 315.4, ALogP 3.22, HBA 6, HBD 0, PSA 55.32, QED 0.81
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccccn5)cc43)nc2C1
InChIKey: YJJNJCWCKBJAJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 391.5, ALogP 4.89, HBA 6, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cccnc5)cc43)nc2C1
InChIKey: SSYKRJYEFUGKFI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 391.5, ALogP 4.89, HBA 6, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(Br)cc43)sc2C(=O)N1
InChIKey: HPDNQXLEZHOICG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 394.29, ALogP 3.5, HBA 5, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(Br)cc43)nc2C1
InChIKey: KRMSTQATIGSFSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 393.31, ALogP 4.59, HBA 5, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccccc5)cc43)nc2C1
InChIKey: HIKQLXGUPAZZHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 390.51, ALogP 5.5, HBA 5, HBD 0, PSA 42.43, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c6c(ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)CCCC6
InChIKey: LZWGQEGAJVXMHU-UJLGHMMASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.6, ALogP 4.45, HBA 4, HBD 3, PSA 68.72, QED 0.52
Compound (SMILES): Clc1cnccc1-c1noc(C2CCN(c3cnc4ccccc4c3)CC2)n1
InChIKey: NDFFJTYPUYJISE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 391.86, ALogP 4.72, HBA 6, HBD 0, PSA 67.94, QED 0.5
Compound (SMILES): O=C(CC(=O)c1ccc(F)cc1)C(=O)NC1CCN(C(=O)C(=O)CC(=O)c2ccc(F)cc2)CC1
InChIKey: JHYVDTCOJVVGAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 484.46, ALogP 2.06, HBA 6, HBD 1, PSA 117.69, QED 0.33
Compound (SMILES): O=C(CC(=O)c1ccc(F)cc1)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2ccc(F)cc2)CC1
InChIKey: ACCXUGABUJLJTD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 470.43, ALogP 1.62, HBA 6, HBD 0, PSA 108.9, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)/C(O)=C/C(=O)c2ccc(F)cc2)CC1
InChIKey: SDVLTYPSCJOHHD-ATVHPVEESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 2.97, HBA 5, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1cccc(NC(=O)OCc2ccccc2)c1
InChIKey: SOLHXKBVASPVOO-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.35, ALogP 3.23, HBA 6, HBD 2, PSA 101.93, QED 0.36
Compound (SMILES): COc1cccc(C(=O)CC(=O)C(=O)NC2CCC(NC(=O)C(=O)CC(=O)c3cccc(OC)c3)CC2)c1
InChIKey: IATXCOFVESCVOT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 522.55, ALogP 2.23, HBA 8, HBD 2, PSA 144.94, QED 0.25
Compound (SMILES): COc1cccc(C(=O)CC(=O)C(=O)NC2CCN(C(=O)C(=O)CC(=O)c3cccc(OC)c3)CC2)c1
InChIKey: BFWAFYNFGDOMQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 508.53, ALogP 1.79, HBA 8, HBD 1, PSA 136.15, QED 0.28
Compound (SMILES): COc1cccc(C(=O)CC(=O)C(=O)N2CCN(C(=O)C(=O)CC(=O)c3cccc(OC)c3)CC2)c1
InChIKey: XUBODLXHGVRRAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 494.5, ALogP 1.36, HBA 8, HBD 0, PSA 127.36, QED 0.28
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: CTMHHZPDLMVETI-UITAMQMPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 237.17, ALogP 1.3, HBA 5, HBD 2, PSA 117.74, QED 0.27
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1ccccc1
InChIKey: WPCHNALOYAPYPN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 248.28, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): N[C@H]1C[C@]1(F)c1ccc(C(F)(F)F)cc1
InChIKey: UHPFUDXNUSLKBE-IUCAKERBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 219.18, ALogP 2.6, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): N[C@@H]1C[C@@H]1c1ccccc1
InChIKey: AELCINSCMGFISI-RKDXNWHRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): COc1ccc(/C(=C\F)CN)cc1OC
InChIKey: HLNSVKSSCLHOSW-TWGQIWQCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 211.24, ALogP 1.97, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: WWGBHDIHIVGYLZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-Lys(TFAc)-AMC as substrate by fluorometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 446.5, ALogP 3.87, HBA 7, HBD 4, PSA 142.79, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)cc1
InChIKey: VJBPYGRYDDJVLX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 after 17 hrs
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 418.45, ALogP 3.09, HBA 7, HBD 4, PSA 142.79, QED 0.29
Compound (SMILES): Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: LPYYNHVPYNFJMU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 after 17 hrs
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 346.39, ALogP 2.11, HBA 6, HBD 4, PSA 130.48, QED 0.24
Compound (SMILES): Nc1ccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)cc1
InChIKey: YOFQNKRIMRMZGL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 after 17 hrs
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 318.33, ALogP 1.33, HBA 6, HBD 4, PSA 130.48, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: PWRZVDIYPZAGFT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 after 17 hrs
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 388.42, ALogP 2.49, HBA 6, HBD 4, PSA 133.56, QED 0.28
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3)nc2C1
InChIKey: DZXMARZBAUMWLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 266.37, ALogP 2.13, HBA 5, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): CC1(C)Cc2nc(N3CCOCC3)sc2C(=O)N1
InChIKey: SMHUTYZXTOZRFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 5285 nM (pChEMBL 5.28000020980835)
Descriptors: MW 267.35, ALogP 1.04, HBA 5, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccccc43)nc2C1
InChIKey: KZTBGYKYLDTCHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 314.41, ALogP 3.83, HBA 5, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccncc5)cc43)nc2C1
InChIKey: CSVNYONOZAMJIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.5, ALogP 4.89, HBA 6, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: MQJXZZFGKUKOGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 406.51, ALogP 4.11, HBA 6, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1
InChIKey: RQMVABRSLSHVJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 405.52, ALogP 5.2, HBA 6, HBD 0, PSA 55.32, QED 0.59
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5ncccn5)cc43)sc2C(=O)N1
InChIKey: IXHVRQYFTXKBPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.47, ALogP 3.2, HBA 7, HBD 1, PSA 80.24, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: LAZUCJLOPZYGSL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 407.5, ALogP 3.5, HBA 7, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1cccc(Cc2ccccc2F)c1
InChIKey: KJZSINYAOUPECO-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 314.31, ALogP 3.21, HBA 4, HBD 1, PSA 63.6, QED 0.4
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: TULJMLURBDOQKK-JLPGSUDCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 4.69, HBA 5, HBD 1, PSA 66.84, QED 0.26
Compound (SMILES): Cc1cc(C(=O)/C=C(\O)C(=O)O)ccc1Cl
InChIKey: CISRIYDSIUJRFK-YHYXMXQVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 240.64, ALogP 2.36, HBA 3, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccccc1Cl
InChIKey: WYZYTORLOMKYFI-UITAMQMPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 226.62, ALogP 2.05, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): O=C(CC(=O)c1ccccc1Cl)C(=O)NC1CCC(NC(=O)C(=O)CC(=O)c2ccccc2Cl)CC1
InChIKey: VZZJMZFXHAMWHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 531.39, ALogP 3.52, HBA 6, HBD 2, PSA 126.48, QED 0.27
Compound (SMILES): CCCCCC12CCC(C(=O)Nc3cccc(C(=O)CC(=O)C(=O)O)c3)(CC1)CC2
InChIKey: VEMFXTMKKXRIAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.51, ALogP 4.77, HBA 4, HBD 2, PSA 100.54, QED 0.25
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccccc1
InChIKey: MNQJVITWJHOBFE-TWGQIWQCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 192.17, ALogP 1.4, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): Cn1c(Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)n[nH]c1=O
InChIKey: UWMUACHBPAPWQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to wild type HIV1 reverse transcriptase by SPR assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.66, ALogP 3.92, HBA 5, HBD 1, PSA 83.7, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)s1
InChIKey: BNXZEPGDSQRTSS-LBEPJEHYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HepG2 cells assessed as induction of receptor transactivation by reporter gene assay relative to control
Measurement: EC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.52, ALogP 4.61, HBA 7, HBD 1, PSA 91.02, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(CCOc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)s1
InChIKey: KJZIXZXYBFJCIE-OWWJJEGGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HepG2 cells assessed as induction of receptor transactivation by reporter gene assay relative to control
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 457.55, ALogP 4.65, HBA 7, HBD 1, PSA 91.02, QED 0.53
Compound (SMILES): Cc1oc(C(C)(C)C)nc1CCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1
InChIKey: KLUBODSSPYNARE-LBEPJEHYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HepG2 cells assessed as induction of receptor transactivation by reporter gene assay relative to control
Measurement: EC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.5, ALogP 3.91, HBA 6, HBD 1, PSA 91.02, QED 0.73
Compound (SMILES): Cn1nnc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: LCKMSHQWKSZYBW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 272.35, ALogP 2.59, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): Cn1nnnc1C(=O)CCCCCCc1ccccc1
InChIKey: QWDQJDGAUYZMOU-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 2.59, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): Oc1cccc(-c2ccc3c(Br)c(O)ccc3c2)c1
InChIKey: WIVQIQQCUPQEGH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as conversion of [3H]17beta-estradiol to [3H]estrone
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 315.17, ALogP 4.68, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3cc(F)ccc32)=C(O)C1
InChIKey: DORGZLYIEIHAJZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human recombinant neuropeptide Y5 receptor expressed in CHO cells coexpressing Gqi5 assessed as inhibition of neuropeptide Y-induced increase in intracellular calcium concentration
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 384.45, ALogP 5.15, HBA 4, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3c(F)cccc32)=C(O)C1
InChIKey: ZQXRQYWEAHNUKC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human recombinant neuropeptide Y5 receptor expressed in CHO cells coexpressing Gqi5 assessed as inhibition of neuropeptide Y-induced increase in intracellular calcium concentration
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 384.45, ALogP 5.15, HBA 4, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)C2C1=C(O)CC(C)(C)CC1=O
InChIKey: WKESVSRLYSGBQM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human recombinant neuropeptide Y5 receptor expressed in CHO cells coexpressing Gqi5 assessed as inhibition of neuropeptide Y-induced increase in intracellular calcium concentration
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.48, ALogP 5.32, HBA 4, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): O=C(c1ccccc1NCc1ccncc1)c1n[nH]c2ccccc12
InChIKey: DRRAMGVRTONFNA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.38, ALogP 3.8, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): Clc1ccc(-c2noc(C3CCN(c4cnc5ccccc5c4)CC3)n2)cc1
InChIKey: ZGRXRDVVSAPZEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 390.87, ALogP 5.32, HBA 5, HBD 0, PSA 55.05, QED 0.47
Compound (SMILES): Clc1ccc(-c2noc(C3CCN(c4cnc5ccccc5c4)CC3)n2)c(Cl)c1
InChIKey: CXNQZWQDDVBTAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 425.32, ALogP 5.98, HBA 5, HBD 0, PSA 55.05, QED 0.4
Compound (SMILES): c1ccc2ncc(N3CCC(c4nc(C5CCCCC5)no4)CC3)cc2c1
InChIKey: SCDKFJPXXNPSOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.48, ALogP 5.05, HBA 5, HBD 0, PSA 55.05, QED 0.65
Compound (SMILES): N[C@H]1C[C@]1(F)c1ccccc1
InChIKey: UJTQURLMCYMANH-IUCAKERBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 151.18, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): N[C@@H]1C[C@]1(F)c1ccccc1
InChIKey: UJTQURLMCYMANH-BDAKNGLRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 151.18, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): N[C@H]1C[C@]1(F)c1ccc(Cl)cc1
InChIKey: UTADHPUNQUNGFZ-IUCAKERBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 185.63, ALogP 2.24, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): N[C@@H]1C[C@]1(F)c1ccc(Cl)cc1
InChIKey: UTADHPUNQUNGFZ-BDAKNGLRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 185.63, ALogP 2.24, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): N[C@H]1C[C@]1(F)c1ccc(F)cc1
InChIKey: JCUGJWBVZNWAIJ-IUCAKERBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 169.17, ALogP 1.72, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): N[C@@H]1C[C@]1(F)c1ccc(C(F)(F)F)cc1
InChIKey: UHPFUDXNUSLKBE-BDAKNGLRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 219.18, ALogP 2.6, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Cc1ccc([C@@]2(F)C[C@@H]2N)cc1
InChIKey: JEBMWAUALYWCIW-UWVGGRQHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 165.21, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): COc1ccc([C@@]2(F)C[C@@H]2N)cc1
InChIKey: IFVJHRWUMHINNO-UWVGGRQHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 181.21, ALogP 1.59, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): COc1c(Br)ccc(Cc2n[nH]c(=O)n2C)c1F
InChIKey: HYPPMJHVYVCSEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to wild type HIV1 reverse transcriptase by SPR assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.13, ALogP 1.61, HBA 4, HBD 1, PSA 59.91, QED 0.94
Compound (SMILES): COC(=O)c1nnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: CGICYRAQKLZTEP-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 3.23, HBA 6, HBD 0, PSA 82.29, QED 0.4
Compound (SMILES): COC(=O)c1nc(C(=O)CCCCCCc2ccccc2)no1
InChIKey: KSTLTXZRYWRDSB-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 3.23, HBA 6, HBD 0, PSA 82.29, QED 0.4
Compound (SMILES): COC(=O)c1nnc(C(=O)CCCCCCc2ccccc2)s1
InChIKey: IUTALICWYAFAFI-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.43, ALogP 3.7, HBA 6, HBD 0, PSA 69.15, QED 0.4
Compound (SMILES): COC(=O)c1nnc(C(=O)CCCCCCc2ccccc2)[nH]1
InChIKey: RCJFPNLJQPMOKH-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 2.97, HBA 5, HBD 1, PSA 84.94, QED 0.44
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2cccc(Cl)n2)no1
InChIKey: VFBPWJFGFCUANY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 369.85, ALogP 5.16, HBA 5, HBD 0, PSA 68.88, QED 0.3
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4ccccc4)c(O)ccc3c2)c1
InChIKey: ZYOIQICRHUXCRL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as conversion of [3H]17beta-estradiol to [3H]estrone
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 312.37, ALogP 5.59, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): Cc1ccc(O)c2c1C[C@@H](C)OC2=O
InChIKey: YETSBBYQOFXYGV-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 192.21, ALogP 1.8, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)CC[C@@H]12
InChIKey: OIIVAUPRMHYHRI-IAKKQPNNSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 724.38, ALogP 7.98, HBA 9, HBD 2, PSA 115.85, QED 0.13
Compound (SMILES): CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3cc(Br)ccc32)=C(O)C1
InChIKey: YPPINBTVNYUJGJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human recombinant neuropeptide Y5 receptor expressed in CHO cells coexpressing Gqi5 assessed as inhibition of neuropeptide Y-induced increase in intracellular calcium concentration
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 445.35, ALogP 5.77, HBA 4, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): O=C1CCCC(O)=C1C1C2=C(CCCC2=O)Oc2ccccc21
InChIKey: IEJXFBPSOACJDV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 310.35, ALogP 3.73, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CCC1(CC)CC(=O)C(C2C3=C(CC(CC)(CC)CC3=O)Oc3ccccc32)=C(O)C1
InChIKey: ATOQTGFPODCSGM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human recombinant neuropeptide Y5 receptor expressed in CHO cells coexpressing Gqi5 assessed as inhibition of neuropeptide Y-induced increase in intracellular calcium concentration
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.57, ALogP 6.57, HBA 4, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): O=C1CC2(CCC2)CC(O)=C1C1C2=C(CC3(CCC3)CC2=O)Oc2ccccc21
InChIKey: CACDPSGACXRJRO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human recombinant neuropeptide Y5 receptor expressed in CHO cells coexpressing Gqi5 assessed as inhibition of neuropeptide Y-induced increase in intracellular calcium concentration
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 390.48, ALogP 5.3, HBA 4, HBD 1, PSA 63.6, QED 0.71
Compound (SMILES): O=C(c1ccccc1NCc1ccc2[nH]ncc2c1)c1n[nH]c2ccccc12
InChIKey: PFOPUBRYMLGYFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.41, ALogP 4.28, HBA 4, HBD 3, PSA 86.46, QED 0.4
Compound (SMILES): O=C(c1ccccc1NCc1ccc2cn[nH]c2c1)c1n[nH]c2ccccc12
InChIKey: OLDFNICSZFBDDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 367.41, ALogP 4.28, HBA 4, HBD 3, PSA 86.46, QED 0.4
Compound (SMILES): O=C(c1ccccc1NCc1ccc2ncccc2c1)c1n[nH]c2ccccc12
InChIKey: HBSXWFBLJONDCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 378.44, ALogP 4.95, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): N[C@H]1C[C@@]1(F)c1ccccc1
InChIKey: UJTQURLMCYMANH-DTWKUNHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 151.18, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): N[C@]1(c2ccccc2)C[C@]1(F)c1ccccc1
InChIKey: OGVYLPHSSJTUKP-GJZGRUSLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.28, ALogP 3.11, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): O=C(CCCCOCc1cc(-c2ccccc2)on1)NO
InChIKey: KRACSDQCCUJHLD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 after 17 hrs
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 290.32, ALogP 2.53, HBA 5, HBD 2, PSA 84.59, QED 0.44
Compound (SMILES): O=C(CCCCNC(=O)c1cc(-c2ccccc2)on1)NO
InChIKey: MCBLTIJBXHJWBL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 after 17 hrs
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 303.32, ALogP 1.75, HBA 5, HBD 3, PSA 104.46, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(C(=O)NNC(=S)Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: NTQRKGUDNORNMZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 463.49, ALogP 4.68, HBA 5, HBD 3, PSA 92.08, QED 0.38
Compound (SMILES): COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1
InChIKey: FVRYPYDPKSZGNS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): Cn1c(Cc2cccc(Oc3ccccc3)c2)n[nH]c1=O
InChIKey: ILUNZBRDWBVUQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to wild type HIV1 reverse transcriptase by SPR assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 281.31, ALogP 2.49, HBA 4, HBD 1, PSA 59.91, QED 0.8
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2cccc(Br)n2)no1
InChIKey: BNYJEPWYENNTME-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 414.3, ALogP 5.27, HBA 5, HBD 0, PSA 68.88, QED 0.27
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2cccc(I)n2)no1
InChIKey: NRLHNLPAWVGHHY-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.3, ALogP 5.11, HBA 5, HBD 0, PSA 68.88, QED 0.19
Compound (SMILES): N#Cc1cccc(-c2noc(C(=O)CCCCCCc3ccccc3)n2)n1
InChIKey: GFIUMTOKRQIOFB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 360.42, ALogP 4.38, HBA 6, HBD 0, PSA 92.67, QED 0.42
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1
InChIKey: WMUUOSQFOITRKM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 370.46, ALogP 4.79, HBA 5, HBD 0, PSA 79.53, QED 0.4
Compound (SMILES): CSc1ccc(C(=O)O)s1
InChIKey: FWFWUSLBIIIIEN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition Assay: Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition of PKM2 activity greater than 50%. Activity was measured by monitoring the concentration of NADH. Pyruvate, produced by the enzymatic activity of pyruvate kinase, is converted into lactate by lactate dehydrogenase, which requires the consumption of NADH (NADH→NAD+). Thus, the activity of PKM2 was indirectly measured by monitoring the consumption of NADH through fluorescence assays. Additionally, the activity of the PKM2 enzyme was directly monitored by measuring the production of ATP, as ATP is produced when phosphoenolpyruvate is converted to pyruvate by PKM2.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 174.25, ALogP 2.17, HBA 3, HBD 1, PSA 37.3, QED 0.7