lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)C(=O)NO)cc1
InChIKey: VOESHNWTIDIZCL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 274.3, ALogP -0.13, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): Nc1ccc(S(=O)(=O)NO)cc1
InChIKey: HBZIAYRTJNOIOI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 188.21, ALogP -0.06, HBA 4, HBD 3, PSA 92.42, QED 0.45
Compound (SMILES): CC1CN(c2nsc3ccccc23)CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: CHQUPBFWSFLZTG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 454.64, ALogP 4.3, HBA 6, HBD 0, PSA 56.75, QED 0.48
Compound (SMILES): CC(=O)c1cc(Cc2ccccc2)c(O)c2ccccc12
InChIKey: QSOBILIYPNQGIV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 276.34, ALogP 4.34, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): COc1ccc2c(c1)CCC(C1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: XYGFUOFZJNRUOD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.47, ALogP 4.35, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: KNRRSDWRVYSYQY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase from Pneumocystis carinii (Pneumocystis carinii)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 340.24, ALogP 3.89, HBA 5, HBD 3, PSA 93.61, QED 0.66
Compound (SMILES): COc1cccc(Sc2[nH]c3nc(N)nc(N)c3c2C)c1
InChIKey: RKFQENIRKKUKNW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase from Pneumocystis carinii (Pneumocystis carinii)
Measurement: IC50 = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 301.38, ALogP 2.59, HBA 6, HBD 3, PSA 102.84, QED 0.69
Compound (SMILES): COc1cccc(CC2CCCc3c2nn(-c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1.[Na+]
InChIKey: YXHBILVRHZHCNQ-SMJVRRGWSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.027-0.046
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 494.56, ALogP 4.28, HBA 6, HBD 3, PSA 104.81, QED 0.39
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SNYKGOMEURTYMK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 424.35, ALogP 2.47, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): Oc1c(Cc2ccc3ccccc3c2)ccc2ccccc12
InChIKey: NAIZARKZXWBYBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 284.36, ALogP 5.29, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2ccc3ccccc3c2O)cc1
InChIKey: FZMRNPMIXZXLKA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 279.3, ALogP 4.04, HBA 3, HBD 1, PSA 63.37, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(Cc2ccc3ccccc3c2O)cc1
InChIKey: WBSLDVIWBFLMCJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 1, PSA 54.37, QED 0.8
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(-c3ccccc3)cc2)SC1=O
InChIKey: JXZLJTSEMXGMGW-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 310.42, ALogP 4.76, HBA 3, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(C2SNc3ccccc32)CC1
InChIKey: ONENSZCCSWSBCA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 442.63, ALogP 3.87, HBA 6, HBD 1, PSA 55.89, QED 0.41
Compound (SMILES): Cc1ccc(CN2CCC(C3CCc4ccccc4C3=O)CC2)cc1.O
InChIKey: GSDIVDZHUVDTSH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 333.48, ALogP 4.65, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CC1CN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CCN1c1nsc2ccccc12
InChIKey: GSTHIQFQEPJTJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 454.64, ALogP 4.3, HBA 6, HBD 0, PSA 56.75, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)SC1(C)C
InChIKey: COHUVUQDQJRZJH-NNYGVCROSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 914.25, ALogP 1.75, HBA 11, HBD 9, PSA 222.13, QED 0.07
Compound (SMILES): CCCCCCCNC(=O)C(NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCC(O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1
InChIKey: PYPOHEWZCYXDDI-KFFMPXAHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 743.07, ALogP 3.88, HBA 8, HBD 6, PSA 151.9, QED 0.13
Compound (SMILES): Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: WOQBLVJNTIATHT-FTJBHMTQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 589.55, ALogP 3.91, HBA 5, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): CCNC(=O)C(NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCC(O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1
InChIKey: VXAILNYGQSEVPN-VNFCMBTDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 672.94, ALogP 1.93, HBA 8, HBD 6, PSA 151.9, QED 0.2
Compound (SMILES): O=C(Nc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1I)c1ccccc1
InChIKey: HRYHIXCPOVTQSG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol (ICYP)
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 500.34, ALogP 4.38, HBA 4, HBD 4, PSA 81.59, QED 0.32
Compound (SMILES): Oc1cc2c(cc1O)C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC2
InChIKey: OXDZNWCUNBBTAP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol (ICYP)
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 391.31, ALogP 4.56, HBA 3, HBD 3, PSA 52.49, QED 0.52
Compound (SMILES): CCCCCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12
InChIKey: CFXLUAWKGPSLGN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.37, ALogP 3.4, HBA 5, HBD 1, PSA 71.76, QED 0.57
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12
InChIKey: LTQQXOYFDPLYHI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 292.35, ALogP 3.01, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): CCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12
InChIKey: ZHYRTKIVUDZAJQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 264.29, ALogP 2.23, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): COc1ccc(CC2CCCc3c2nn(-c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])cc1OC.[Na+]
InChIKey: SPOZRSBCMOUONO-NKSUIIMJSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.17-0.61
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 524.59, ALogP 4.29, HBA 7, HBD 3, PSA 114.04, QED 0.34
Compound (SMILES): COc1ccc(CC2CCCc3c2nn(-c2ccc(F)cc2)c3/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])cc1.[Na+]
InChIKey: XETCVKRHNZDCGE-SIOCYDTLSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.015-0.51
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.56, ALogP 4.28, HBA 6, HBD 3, PSA 104.81, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: MAAMMEYMOVOEKI-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 595.55, ALogP 7.55, HBA 5, HBD 2, PSA 88.52, QED 0.19
Compound (SMILES): Nc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1I
InChIKey: QWTXDWOAXDXJFU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol (ICYP)
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 396.23, ALogP 2.71, HBA 4, HBD 4, PSA 78.51, QED 0.36
Compound (SMILES): CC(=O)Nc1c(I)cc(CC2NCCc3cc(O)c(O)cc32)cc1I
InChIKey: FYQQSNUULYNZPD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol (ICYP)
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 564.16, ALogP 3.69, HBA 4, HBD 4, PSA 81.59, QED 0.34
Compound (SMILES): Oc1c(Cc2cccc(C(F)(F)F)c2)ccc2ccccc12
InChIKey: IARCQYGLHWJGQQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 302.3, ALogP 5.16, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): Oc1c(Cc2ccc(Cl)c(Cl)c2)ccc2ccccc12
InChIKey: BUMNBIOTNUDKBB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 303.19, ALogP 5.44, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): O=C1c2ccc(F)cc2CCC1C1CCN(Cc2ccccc2)CC1
InChIKey: PUCXFSMSFDBYFD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 337.44, ALogP 4.48, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(O)cc1O
InChIKey: RYVMITALXNUJBX-LZYBPNLTSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 8326 nM (pChEMBL 5.079999923706055)
Descriptors: MW 394.37, ALogP 0.43, HBA 8, HBD 4, PSA 171.23, QED 0.3
Compound (SMILES): CCOC(=O)c1cc(Cc2ccccc2)c(O)c2ccccc12
InChIKey: HYGWPGQIIWTUKL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 306.36, ALogP 4.31, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): O=C(c1ccccc1)c1cc(Cc2ccccc2)c(O)c2ccccc12
InChIKey: ZUFIYCWBWHBUBX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 338.41, ALogP 5.37, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(C)nn12
InChIKey: QJMWXEZAWUTEAM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 230.28, ALogP 1.65, HBA 5, HBD 1, PSA 71.76, QED 0.74
Compound (SMILES): COc1cccc(CNCCCCCCNCCSSCCNCCCCCCNCc2ccccc2OC)c1
InChIKey: JHIDYRALRAUPRT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1A-adrenoceptors on isolated prostatic Vas deferens from rat
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 590.94, ALogP 6.26, HBA 8, HBD 4, PSA 66.58, QED 0.07
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)c1ccc(NC(=O)CN)cc1
InChIKey: YQQXRCPCCNGDMQ-YBEGLDIGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.47, ALogP -1.68, HBA 9, HBD 3, PSA 179.6, QED 0.53
Compound (SMILES): NCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: ZRXRKAYJXHMMIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 308.35, ALogP -2.41, HBA 8, HBD 4, PSA 170.16, QED 0.42
Compound (SMILES): CNCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PLJLKQNJJBIHJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.47, ALogP 0.29, HBA 6, HBD 4, PSA 147.46, QED 0.53
Compound (SMILES): COc1ccc(Cc2ccc3ccccc3c2O)cc1
InChIKey: QIQNXBWLJRFKQW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 264.32, ALogP 4.14, HBA 2, HBD 1, PSA 29.46, QED 0.77
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3cccc(Cl)c3)nn12
InChIKey: YGQXYWAAJBCJOW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 326.79, ALogP 3.66, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(C)cc3)nn12
InChIKey: KCSLWOXSOHGHCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 306.37, ALogP 3.32, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(C(C)(C)C)cc3)nn12
InChIKey: IOBZVVSBEAFOGH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 348.45, ALogP 4.31, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(C(F)(F)F)cc3)nn12
InChIKey: IOICVMMVGWPRCC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.34, ALogP 4.03, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): Nc1nc(C2=C3C(=Nc4ccccc43)C(=O)NCC2)c(O)[nH]1
InChIKey: RZEPRPGFGRQXDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 295.3, ALogP 1.21, HBA 5, HBD 4, PSA 116.39, QED 0.63
Compound (SMILES): c1ccc(-c2nc3c4[nH]cnc4nc(-c4ccccc4)n3n2)cc1
InChIKey: XWVKFRCJHLHYHT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 312.34, ALogP 3.33, HBA 5, HBD 1, PSA 71.76, QED 0.54
Compound (SMILES): CCOC(=O)C1=Cc2cc([N+](=O)[O-])ccc2CC1=O
InChIKey: WGOKDRZEGBPOAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase (MAO A)
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 261.23, ALogP 1.67, HBA 5, HBD 0, PSA 86.51, QED 0.36
Compound (SMILES): CCOC(=O)C1=Cc2cc(Br)ccc2CC1=O
InChIKey: CCZXYLIKAHTUFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase (MAO A)
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 295.13, ALogP 2.52, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CN1CCc2ccc3ncc4cccc5c4c3c2[C@H]1C5
InChIKey: INDNLBUVGBVRHI-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: In vitro binding affinity towards cloned rat 5-hydroxytryptamine 7 receptor using [3H]5-HT as radioligand
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 260.34, ALogP 3.47, HBA 2, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): C[C@@H](O)CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: DWUSBSNQJAVZQW-LBBUWDOLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 572.75, ALogP 3.46, HBA 5, HBD 3, PSA 115.97, QED 0.27
Compound (SMILES): NCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CPMVWEHWZXUYFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 384.44, ALogP 0.03, HBA 6, HBD 4, PSA 161.45, QED 0.55
Compound (SMILES): NCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: MIWUDGNQEWPLJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.44, ALogP -1.12, HBA 9, HBD 4, PSA 187.23, QED 0.48
Compound (SMILES): CCCCc1ncc(C(=O)O)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIKey: UZEIWFSLLLRAPZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Compound was evaluated for in vitro potency against AT1 receptor in isolated rabbit aorta; value ranges from 7.91-7.97
Measurement: Kd = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 429.48, ALogP 3.98, HBA 7, HBD 3, PSA 129.57, QED 0.36
Compound (SMILES): CCCCc1ncc(C(=O)O)c(N(C)Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIKey: ONSYFNULOXNZMG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Compound was evaluated for in vitro potency against Angiotensin II receptor, type 1 in isolated rabbit aorta; value ranges from 7.13-7.17
Measurement: Kd = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 443.51, ALogP 4, HBA 7, HBD 2, PSA 120.78, QED 0.4
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(N)cc3)(C3CCCCC3)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: CZKHEFSWANSKGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 523.74, ALogP 7.13, HBA 6, HBD 3, PSA 92.78, QED 0.33
Compound (SMILES): CNCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: XVDJASFHUIQILX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 251.29, ALogP -1.66, HBA 7, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): NCC(=O)NS(=O)(=O)c1ccc(CO)cc1
InChIKey: WAALFAWEMKEKRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 244.27, ALogP -1.06, HBA 5, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): NCC(=O)NS(=O)(=O)c1nc2ccc(OCCO)cc2s1
InChIKey: VVNNPWSXVSMGQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.38, ALogP -0.57, HBA 8, HBD 3, PSA 131.61, QED 0.65
Compound (SMILES): NCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: VNCIQHZMLYJFBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 342.79, ALogP -1.47, HBA 6, HBD 4, PSA 175.44, QED 0.52
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)ccc2CC1=O
InChIKey: QRIIYZXQMOYHAI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase (MAO A)
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 222.63, ALogP 1.93, HBA 2, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): Oc1c(Cc2cccc(Oc3ccccc3)c2)ccc2ccccc12
InChIKey: GYBNMVPCQRNIRW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 326.4, ALogP 5.93, HBA 2, HBD 1, PSA 29.46, QED 0.5
Compound (SMILES): O=C(O)CC(O)C(=O)O.O=C1c2ccccc2CCC12CCN(Cc1ccc3ccccc3c1)CC2
InChIKey: QUQMOHUMJDEGJV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 355.48, ALogP 5.25, HBA 2, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3cc(OC)c(OC)c(OC)c3)nn12
InChIKey: BZGUKWZZBROAAA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.42, ALogP 3.04, HBA 8, HBD 1, PSA 99.45, QED 0.52
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: AEVGFNXLWBWXCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 371.24, ALogP 3.77, HBA 5, HBD 1, PSA 71.76, QED 0.59
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: GFMITWSKUGIEPN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 310.34, ALogP 3.15, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): O=C(O)C1=Cc2cc(Br)ccc2CC1=O
InChIKey: ODNLTTFVQRQKJP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase (MAO A)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 267.08, ALogP 2.04, HBA 2, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CN(CCC(=O)c1ccccc1)CCC(=O)c1ccccc1
InChIKey: FCEMMQWGASQRTL-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)O
InChIKey: RXKTYMCGYUSQFW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Compound was evaluated for in vitro potency against angiotensin II receptor, type 1 in isolated rabbit aorta; value ranges from 8.70-8.83
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.44, ALogP 3.65, HBA 6, HBD 2, PSA 107.89, QED 0.49
Compound (SMILES): C=CCN(Cc1cccs1)C(=O)c1cc(Cl)cc(OCCCONC(=N)N)c1
InChIKey: FENSLQOSOHRYIW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 422.94, ALogP 3.41, HBA 5, HBD 3, PSA 100.67, QED 0.17
Compound (SMILES): CSCP(O)(O)=S
InChIKey: QMTPHPHFBVWTJM-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Inhibition of Human Placental alkaline Phosphatase (PLAP)
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 158.18, ALogP 0.6, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): CN(C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1)C1CCCCC1
InChIKey: MCJPRFNKTICMED-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 382.89, ALogP 2.72, HBA 4, HBD 2, PSA 103.17, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(-c2n[nH]c(=S)s2)cc(C(C)(C)C)c1O.C[N+](C)(C)CCO
InChIKey: BIZSVVIRPJXFOI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.5, ALogP 4.79, HBA 5, HBD 2, PSA 46.01, QED 0.74
Compound (SMILES): CNCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: QJRULOWVWPKJHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 356.81, ALogP -1.21, HBA 6, HBD 4, PSA 161.45, QED 0.52
Compound (SMILES): CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: SMBIYADAVUJYIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 369.18, ALogP 0.1, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: MWCGRKXOOPYWIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 322.18, ALogP 0.25, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): NCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: XGWOUJYLRFBCTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 237.27, ALogP -1.92, HBA 7, HBD 3, PSA 141.06, QED 0.52
Compound (SMILES): CN(C)c1ccc(Cc2ccc3ccccc3c2O)cc1
InChIKey: WAZYOYUZHGPSIQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 277.37, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CSc1ccc(Cc2ccc3ccccc3c2O)cc1
InChIKey: HKPPQEBAMBNZNG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 280.39, ALogP 4.86, HBA 2, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): Oc1c(Cc2ccc(OCc3ccccc3)cc2)ccc2ccccc12
InChIKey: RFCUBSKNIQBDQL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 340.42, ALogP 5.72, HBA 2, HBD 1, PSA 29.46, QED 0.5
Compound (SMILES): Oc1c(Cc2ccc3c(c2)OCO3)ccc2ccccc12
InChIKey: VMGZBBCKRLGYRZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 278.31, ALogP 3.86, HBA 3, HBD 1, PSA 38.69, QED 0.77
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)c(C(C)(C)C)cc1O
InChIKey: QMNZTYKBBXBKKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 488.65, ALogP 7.34, HBA 5, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): Brc1ncccc1OC[C@@H]1CCN1
InChIKey: APRWFNJAFUPZCN-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 243.1, ALogP 1.58, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): CCO/C=N/c1noc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIKey: GYMFCQFZKCGSMJ-RGVLZGJSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-Lipoxygenase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.44, ALogP 4.73, HBA 6, HBD 1, PSA 80.74, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(-c2nc(CCl)no2)cc(C(C)(C)C)c1O
InChIKey: HDQCOPSVEOOJGR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-Lipoxygenase
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 322.84, ALogP 4.78, HBA 4, HBD 1, PSA 59.15, QED 0.81
Compound (SMILES): O=C(O)CC(O)C(=O)O.O=C1c2ccccc2CCC12CCN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIKey: HDNQPZIPBLGWKW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 373.42, ALogP 5.12, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-XIGZGLEXSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membrane
Measurement: Ki = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCN(Cc1ccncc1)C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1
InChIKey: RRCXREQVOJVUTO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.89, ALogP 2.37, HBA 5, HBD 2, PSA 116.06, QED 0.27
Compound (SMILES): C[C@]1(/C=C/c2nnco2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: WXCAVYPVBXYTTO-UCMHIHBJSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lactamase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 313.29, ALogP -0.72, HBA 7, HBD 1, PSA 130.67, QED 0.72
Compound (SMILES): N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N(Cc2ccoc2)CC2CC2)c1
InChIKey: GZLAIHVWGRPOIY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.9, ALogP 3.17, HBA 5, HBD 3, PSA 113.81, QED 0.22
Compound (SMILES): C[C@]1(/C=C\Cl)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: TYKKTLGDDYOUFS-KCDLJULFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lactamase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 279.7, ALogP -0.06, HBA 4, HBD 1, PSA 91.75, QED 0.71
Compound (SMILES): CCCn1ccnc1-c1cccc(Cl)c1CCc1cc(Br)ccc1OC
InChIKey: VEDZXURKCXUPSG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.78, ALogP 6.17, HBA 3, HBD 0, PSA 27.05, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(CC(=O)NCC#N)c3)cc2)CC1
InChIKey: FLKKEIPZPPWUDF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 2.29, HBA 4, HBD 1, PSA 59.37, QED 0.84
Compound (SMILES): O=C(c1ccccc1)c1ccc2ccccc2c1O
InChIKey: TUJPRNXFVUWZAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.28, ALogP 3.78, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc2ccccc2c1O
InChIKey: PZERHTYUARNDEK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 200.28, ALogP 3.84, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(-c2noc(S)n2)cc(C(C)(C)C)c1O
InChIKey: SAQAIDZOALKIMJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Evaluated in vitro for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 306.43, ALogP 4.33, HBA 5, HBD 2, PSA 59.15, QED 0.77
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)C(CCc2ccccc2)NC(=O)OC(C)(C)C)cc1.[Cl-]
InChIKey: BGJMHVLHQNWQEJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Tested for binding affinity against human IMR-90 Bradykinin receptor B2
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 728.98, ALogP 10.02, HBA 4, HBD 2, PSA 87.74, QED 0.13
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)c(C(C)(C)C)cc1OCCO
InChIKey: CGXQIUBNMGVENZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 532.7, ALogP 7, HBA 6, HBD 2, PSA 75.99, QED 0.31
Compound (SMILES): Cc1ccc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccc(O)cc3)(c3ccccc3)CC2=O)c1
InChIKey: TZSDTRGLGXPHPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 488.65, ALogP 7.34, HBA 5, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): NCC(=O)NCC(=O)NS(=O)(=O)c1ccc(CO)cc1
InChIKey: RZLVGUBUPQIBGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.32, ALogP -1.94, HBA 6, HBD 4, PSA 138.59, QED 0.48
Compound (SMILES): NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: TVKNJIBIOICJKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 257.31, ALogP -1.05, HBA 4, HBD 3, PSA 115.28, QED 0.62
Compound (SMILES): NCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: CYJOHVGVSWHAAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 243.29, ALogP -1.09, HBA 4, HBD 3, PSA 115.28, QED 0.62
Compound (SMILES): O=C1c2ccc(Cl)cc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: IWOPGTFNUXEULQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 353.89, ALogP 4.79, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): C[C@]1(/C=C/c2cncs2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: MXGCFDVNRRWXED-ORTLZNSKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P00808
Assay: Compound was tested for inhibition of Bacillus licheniformis 749/C, class A of Beta-lactamase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 328.37, ALogP 0.35, HBA 6, HBD 1, PSA 104.64, QED 0.8
Compound (SMILES): C[C@]1(C=CCO)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: UMPQSUPTTBQZIB-QVUDESDKSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lactamase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 275.28, ALogP -1.27, HBA 5, HBD 2, PSA 111.98, QED 0.49
Compound (SMILES): COc1ccc(Br)cc1CCc1ccccc1-c1nc(C)c(C)n1C
InChIKey: VFJLLYHUJKVMNL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.33, ALogP 5.26, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): COc1ccc(Br)cc1CCc1c(Cl)cccc1-c1nccn1CC1CC1
InChIKey: FCUBYXTWVKQIQR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.79, ALogP 6.17, HBA 3, HBD 0, PSA 27.05, QED 0.43
Compound (SMILES): C[C@]1(/C=C\C#N)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: JYGFUXUBGZBBAC-BJTZKDDDSA-N
Target: Efflux transporter (SINGLE PROTEIN), Salmonella newport
UniProt: Q3S5C3
Assay: Inhibition of Salmonella enterica serotype Newport AM17274 cephalosporinase CMY-31 by UV spectrophotometer in presence of 100 uM of cephalothin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 270.27, ALogP -0.74, HBA 5, HBD 1, PSA 115.54, QED 0.52
Compound (SMILES): Cc1ccc2ccccc2c1O
InChIKey: SRJCJJKWVSSELL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 158.2, ALogP 2.85, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CCc1cc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)cc1COc1cccnc1
InChIKey: QISPGIOISYGLLE-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.61, ALogP 5.13, HBA 5, HBD 2, PSA 88.52, QED 0.4
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(c3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: ZWKBBHQQBHFXNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 534.67, ALogP 6.53, HBA 7, HBD 4, PSA 107.22, QED 0.27
Compound (SMILES): COCc1cc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccccc3)(c3ccc(OCCO)cc3)CC2=O)cc1C
InChIKey: DHLUEFRTRSFHCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 576.76, ALogP 7.15, HBA 7, HBD 2, PSA 85.22, QED 0.25
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(O)cc3)nn12
InChIKey: XXKZVRKPSOZFQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 308.35, ALogP 2.72, HBA 6, HBD 2, PSA 91.99, QED 0.6
Compound (SMILES): NCC(=O)NCC(=O)NS(=O)(=O)c1ccc(CCO)cc1
InChIKey: XGNGSTHEDUQCOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 315.35, ALogP -1.9, HBA 6, HBD 4, PSA 138.59, QED 0.46
Compound (SMILES): Oc1cccc2ccccc12
InChIKey: KJCVRFUGPWSIIH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 144.17, ALogP 2.55, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): Cc1ccccc1Cc1ccc2ccccc2c1O
InChIKey: CFDYAGKMKWEKLW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 248.32, ALogP 4.44, HBA 1, HBD 1, PSA 20.23, QED 0.71