lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1CNCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: LVNMYQLXKMSQTG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 372.47, ALogP 3.97, HBA 3, HBD 4, PSA 91, QED 0.41
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)CCNC4)ccc2c1
InChIKey: RCWPAPFNFNQLML-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 344.42, ALogP 3.02, HBA 3, HBD 4, PSA 91, QED 0.43
Compound (SMILES): COc1cccc(-c2ccc3c(Cl)cnc(N=C(N)N)c3c2)c1
InChIKey: XJVLWXLPNJUSJK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 326.79, ALogP 3.47, HBA 3, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): CCOc1ccc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1OCC
InChIKey: WTGUYKUCSLEJTB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 382.42, ALogP 2.7, HBA 5, HBD 1, PSA 98.93, QED 0.71
Compound (SMILES): C1=C(c2ccccn2)C2CC[C@H](CC1)N2
InChIKey: KAFONDJFZVCZCU-NKUHCKNESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C1=C(c2ccncc2)C2CC[C@H](CC1)N2
InChIKey: ZKSVYJMUQUGQPL-AMGKYWFPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): COc1ccc(C#N)cc1-c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: JZBGMWMAKKIMJY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 351.8, ALogP 3.34, HBA 4, HBD 2, PSA 110.31, QED 0.56
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: LEDMBBYIVRLZAS-LBPRGKRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 420.49, ALogP 2.12, HBA 6, HBD 2, PSA 99.99, QED 0.77
Compound (SMILES): COc1ccc2ncn(CCNC(C)=O)c2c1
InChIKey: GILSIDYMWWAJGM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 233.27, ALogP 1.18, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): COCCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OCCOC
InChIKey: NVHCPPNJEXAXNA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 472.34, ALogP 4.66, HBA 7, HBD 1, PSA 85.63, QED 0.43
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)CCc1ccc(N)nc1
InChIKey: CAEFFYSYRJMIGG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Concentration required for the 50% inhibition of enoyl-ACP reductase from Staphylococcus aureus was determined.
Measurement: IC50 = 93700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 322.41, ALogP 2.75, HBA 4, HBD 1, PSA 64.15, QED 0.79
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)ccc2c1
InChIKey: NLBDETRVUYOIHQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 318.38, ALogP 2.83, HBA 3, HBD 4, PSA 104.99, QED 0.44
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Cc3ccccc3)ccc2c1
InChIKey: LERATEZTUJDUEE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.35, ALogP 3.55, HBA 2, HBD 2, PSA 66.94, QED 0.44
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: LEDMBBYIVRLZAS-GFCCVEGCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.49, ALogP 2.12, HBA 6, HBD 2, PSA 99.99, QED 0.77
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccs1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: BTMGFNYLYGWAKT-JTQLQIEISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 442.98, ALogP 2.69, HBA 7, HBD 2, PSA 99.99, QED 0.74
Compound (SMILES): COc1ccc2cccc(CCNC(=O)C(F)(F)F)c2c1
InChIKey: WYJBHWYWLATXPR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 297.28, ALogP 3.07, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): COc1cccc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)c1
InChIKey: IMNCCYAYXAFVCE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 319.36, ALogP 3.38, HBA 3, HBD 3, PSA 88.2, QED 0.51
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(C(N)=O)cc3)ccc2c1
InChIKey: OZCONSDLQBPMQO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 332.36, ALogP 2.48, HBA 3, HBD 4, PSA 122.06, QED 0.43
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc1
InChIKey: SHHNTNYQWYJYKN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 317.39, ALogP 3.94, HBA 2, HBD 3, PSA 78.97, QED 0.5
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cccnc1
InChIKey: LGENXSSEFBSKIU-MDZDMXLPSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Concentration required for the 50% inhibition of enoyl-ACP reductase from Staphylococcus aureus was determined.
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.38, ALogP 3.25, HBA 3, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)nc1
InChIKey: WUAULDNTPAVINA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Concentration required for the 50% inhibition of enoyl-ACP reductase from Staphylococcus aureus was determined.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.36, ALogP 2.43, HBA 4, HBD 1, PSA 64.15, QED 0.81
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: DWUSTUPZNLOYSI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) urethra
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1cccc(CC2CN=CN2)c1
InChIKey: RTLHZOWTPGNYAU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 267.35, ALogP 0.99, HBA 4, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in radioligand binding assay
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CN1C2CCC1CC(=NO)C2
InChIKey: QOAKBKOUXFNSEM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 154.21, ALogP 1.07, HBA 3, HBD 1, PSA 35.83, QED 0.42
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cc(Cl)ccc3O)c2cc1OC
InChIKey: IVWBIVZBYRCUFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 355.78, ALogP 4.23, HBA 6, HBD 2, PSA 87.4, QED 0.68
Compound (SMILES): O=C(O)C(CS)Cc1ccc(Br)cc1
InChIKey: LWBUUWLWBDNPMB-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Compound was evaluated for binding affinity against carboxypeptidase A (CPA), expressed as inhibitory constant (Ki)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 275.17, ALogP 2.62, HBA 2, HBD 2, PSA 37.3, QED 0.83
Compound (SMILES): COc1ccc2c(CCNC(=O)C3CCC3)cccc2c1
InChIKey: VJOIXTVNXQLIGB-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 283.37, ALogP 3.31, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1ccc2cccc(CCN3CCCC3=O)c2c1
InChIKey: WVCJRSXAPLOQKL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 269.34, ALogP 3.01, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CCC([C@H](C)C[C@H]3C[C@@H](O)CC(=O)O3)[C@@]12C
InChIKey: UEMHFBBEKZCMAP-MXSVZMNGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested for inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 532.76, ALogP 5.67, HBA 6, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CCC(CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@]12C
InChIKey: CFMOEGAYJQXZMT-UQTJVAAQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested for inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.74, ALogP 5.42, HBA 6, HBD 2, PSA 93.06, QED 0.46
Compound (SMILES): CC(=O)N(C)Cc1cc(C(=O)N(C)Cc2cc3ccccc3n2C)ccc1N
InChIKey: AWTBJNJPBKTHEV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Concentration required for the 50% inhibition of enoyl-ACP reductase from Staphylococcus aureus was determined.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 378.48, ALogP 3.01, HBA 4, HBD 1, PSA 71.57, QED 0.69
Compound (SMILES): CC(C)SC1=N/C(=C/c2ccccc2)C(C)(C)C(=O)N1
InChIKey: DEZWPNXOCRFPIH-JLHYYAGUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 288.42, ALogP 3.68, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): CC1(C)C(=O)NC(SC2CCCCC2)=N/C1=C/c1ccccc1
InChIKey: CMJYILLTYBMZAF-DTQAZKPQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.48, ALogP 4.61, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cccc(Br)c3)c2cc1OC
InChIKey: SMPOMXVCIHTEMB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.25, ALogP 3.86, HBA 5, HBD 2, PSA 86.47, QED 0.68
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(SC)c3)c2cc1OC
InChIKey: ZSJDOQUXSFYFRM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 351.43, ALogP 4.59, HBA 6, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CCC(CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@]12C
InChIKey: CFMOEGAYJQXZMT-CPRASWMJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested for inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 518.74, ALogP 5.42, HBA 6, HBD 2, PSA 93.06, QED 0.46
Compound (SMILES): CCS(=O)(=O)Nc1cccc(CC2CCCN2)c1
InChIKey: ZMMLNJYJBNIAME-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 268.38, ALogP 1.74, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCS(=O)(=O)Nc1cccc(NC2=NCCN2)c1
InChIKey: RZEGHSDKJRGUFM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 268.34, ALogP 0.82, HBA 5, HBD 3, PSA 82.59, QED 0.75
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2c[nH]cn2)c1
InChIKey: QQPSPRDCHYIONU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 251.31, ALogP 1.84, HBA 3, HBD 2, PSA 74.85, QED 0.87
Compound (SMILES): CC1=CC2Cc3nc4cccc(F)c4c(N)c3C(C1)C2
InChIKey: HXXFZJUEWKJOGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 268.33, ALogP 3.95, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CC1=CC2Cc3nc4cc(C)ccc4c(N)c3C(C1)C2
InChIKey: CPLWNEHDSYQUBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 264.37, ALogP 4.12, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CC1(C)C(=O)NC(SC2CCCC2)=N/C1=C/c1ccccc1
InChIKey: NQQLUXYIDDDXHR-NTCAYCPXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.45, ALogP 4.22, HBA 3, HBD 1, PSA 41.46, QED 0.89
Compound (SMILES): CCC(C)SC1=N/C(=C/c2ccccc2)C(C)(C)C(=O)N1
InChIKey: IZUXEEZJDQOBKE-SDNWHVSQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 302.44, ALogP 4.07, HBA 3, HBD 1, PSA 41.46, QED 0.91
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cc(Cl)c(O)c(Cl)c3)c2cc1OC
InChIKey: YJBYKRFNOYCMSK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 390.23, ALogP 4.88, HBA 6, HBD 2, PSA 87.4, QED 0.62
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(C)c(Br)c3)c2cc1OC
InChIKey: BOXDQGATHFGEIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 398.26, ALogP 4.94, HBA 5, HBD 1, PSA 67.17, QED 0.67
Compound (SMILES): CC(=O)O.O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O
InChIKey: RRFJPQUUXAAHCG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 516.64, ALogP 4.09, HBA 6, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: LNWSYCUKHBLOIW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR)
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 357.77, ALogP 4.66, HBA 5, HBD 1, PSA 67.17, QED 0.74
Compound (SMILES): CCS(=O)(=O)Nc1cc(C2CCCCC2)cc2c1CCCC2c1c[nH]cn1
InChIKey: QFSWDHAWKWSHQS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 387.55, ALogP 4.69, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CCS(=O)(=O)Nc1cc(Cl)cc2c1CCCC2c1c[nH]cn1
InChIKey: KPHOFKGGRDLYCB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 339.85, ALogP 3.29, HBA 3, HBD 2, PSA 74.85, QED 0.9
Compound (SMILES): Cc1c(O)nc(S)nc1Cc1ccccc1
InChIKey: LMYJDTWTSBWPEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.31, ALogP 2.37, HBA 4, HBD 2, PSA 46.01, QED 0.62
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(O)c(Cl)c3)c2cc1OC
InChIKey: DUDXBCAIXIMAKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 355.78, ALogP 4.23, HBA 6, HBD 2, PSA 87.4, QED 0.68
Compound (SMILES): CC(=O)O.O=C(CN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN3CCCCC3)cc1C2=O
InChIKey: BDDRTFSABAUFKH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.59, ALogP 3.31, HBA 6, HBD 2, PSA 98.82, QED 0.55
Compound (SMILES): CC(=O)O.CCCN(CCC)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(CCC)CCC)cc1C2=O
InChIKey: OQRYKZUKSPMUNJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.73, ALogP 5.36, HBA 6, HBD 2, PSA 98.82, QED 0.25
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc(N)nc1
InChIKey: VKFDLGMJTNQANO-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Concentration required for the 50% inhibition of enoyl-ACP reductase from Staphylococcus aureus was determined.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 321.38, ALogP 2.22, HBA 5, HBD 1, PSA 77.04, QED 0.75
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: AZGVCABJHURYHG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against human c-Src Kinase was measured using ELISA assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 357.77, ALogP 4.66, HBA 5, HBD 1, PSA 67.17, QED 0.74
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc([N+](=O)[O-])c3)c2cc1OC
InChIKey: WEOXCMIQDJTOOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 350.33, ALogP 3.78, HBA 7, HBD 1, PSA 110.31, QED 0.55
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(C(N)=O)c3)c2cc1OC
InChIKey: SFJYOSIAYPFZDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 348.36, ALogP 2.97, HBA 6, HBD 2, PSA 110.26, QED 0.73
Compound (SMILES): CC(C)CSC1=N/C(=C/c2ccccc2)C(C)(C)C(=O)N1
InChIKey: RAUMIIXCIQCHJY-GXDHUFHOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 302.44, ALogP 3.93, HBA 3, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): Cc1cccc(Cc2cc(O)nc(S)n2)c1
InChIKey: KHWQJTTWERTQIS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.31, ALogP 2.37, HBA 4, HBD 2, PSA 46.01, QED 0.62
Compound (SMILES): COC(=O)C(NC(=O)C(NC(=O)[C@H](C)N1CCC(C(C)N(C)C(C)C(=O)O)=CC(Cc2ccccc2)C1)C(C)C)C(C)C
InChIKey: CFBIDGRJQSJSBP-NZFKXIHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Competitive inhibitory activity against HIV-1 protease
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 600.8, ALogP 3.11, HBA 7, HBD 3, PSA 128.28, QED 0.22
Compound (SMILES): CC(=O)O.O=C(CN1CCOCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN3CCOCC3)cc1C2=O
InChIKey: XRTDRIJWYVJCGY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.53, ALogP 1, HBA 8, HBD 2, PSA 117.28, QED 0.52
Compound (SMILES): Cc1cccc(Cc2nc(SCC(C)C)nc(O)c2C)c1
InChIKey: XRIKNNUTOSTBCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 302.44, ALogP 4.14, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(C(C)=O)c3)c2cc1OC
InChIKey: IGMHTUVNOCQQMP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 347.37, ALogP 4.07, HBA 6, HBD 1, PSA 84.24, QED 0.7
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(C)n(CC(=O)NC2CCc3nc(N)sc3C2)c1=O
InChIKey: GXNRIDUWWWZVPL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 439.56, ALogP 1.02, HBA 8, HBD 3, PSA 136.18, QED 0.59
Compound (SMILES): CSC1=N/C(=C/c2ccccc2)C(C)(C)C(=O)N1
InChIKey: RIFGLRPLDVBMPO-PKNBQFBNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 260.36, ALogP 2.9, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): O=C1CC2(C(=O)N1)c1cc(F)ccc1-c1ccc(F)cc12
InChIKey: GQKBFUUCXZFQNP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibition of Aldose reductase (AR) from rat lens (RL)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 285.25, ALogP 2.28, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): N=C(N)Nc1cc2ccccc2cn1
InChIKey: IYISMCVOBXXKHZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 186.22, ALogP 1.54, HBA 2, HBD 3, PSA 74.79, QED 0.47
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(C)cc3)c2cc1OC
InChIKey: JXLUYPNXIHHINO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 319.36, ALogP 4.18, HBA 5, HBD 1, PSA 67.17, QED 0.78
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: SBPPAFQZTZUQSW-HRAATJIYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.54, ALogP 1.69, HBA 6, HBD 2, PSA 116.25, QED 0.5
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(O)c3)c2cc1OC
InChIKey: IKUBPVIBISSEJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.34, ALogP 3.57, HBA 6, HBD 2, PSA 87.4, QED 0.76
Compound (SMILES): COC(=O)CC1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O
InChIKey: SMHQHIYGXNMNCE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Concentration required for the 50% inhibition of enoyl-ACP reductase from Staphylococcus aureus was determined.
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 448.52, ALogP 2.77, HBA 6, HBD 1, PSA 83.88, QED 0.61
Compound (SMILES): COC(=O)C[C@H]1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O
InChIKey: SMHQHIYGXNMNCE-OAQYLSRUSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Concentration required for the 50% inhibition of enoyl-ACP reductase from Staphylococcus aureus was determined.
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 448.52, ALogP 2.77, HBA 6, HBD 1, PSA 83.88, QED 0.61
Compound (SMILES): CN1Cc2cc(C(=O)N(C)Cc3cc4ccccc4n3C)ccc2NCC1=O
InChIKey: WOHJDBQRHPBJCQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Concentration required for the 50% inhibition of enoyl-ACP reductase from Staphylococcus aureus was determined.
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 376.46, ALogP 2.83, HBA 4, HBD 1, PSA 57.58, QED 0.76
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: WUTNCUOBFDCXMO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity against orphan FQ receptor
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 473.97, ALogP 6.86, HBA 2, HBD 1, PSA 23.47, QED 0.42
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccnc4ccccc34)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: IINBMMZSLVIMTL-QMHKHESXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 498.56, ALogP 1.93, HBA 7, HBD 2, PSA 129.14, QED 0.39
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(N(C)C)c3)c2cc1OC
InChIKey: OLPCFXOXZCAXNQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 348.41, ALogP 3.93, HBA 6, HBD 1, PSA 70.41, QED 0.75
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(N)c3)c2cc1OC
InChIKey: MZQKSJFIOAVZJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 320.35, ALogP 3.45, HBA 6, HBD 2, PSA 93.19, QED 0.72
Compound (SMILES): CO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: DENICFHULARDRG-WEZQJLTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 329.4, ALogP 1.79, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): COc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: INUCRGMCKDQKNA-CEMLEFRQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 355.48, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(C)n(CC(=O)NC2CCc3nc(N)sc3C2)c1=O
InChIKey: PZQLJRYBVXYKEG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 453.59, ALogP 1.41, HBA 8, HBD 3, PSA 136.18, QED 0.55
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1CC(=O)NCC1CCc2n[nH]cc2C1
InChIKey: WCLFVBTXDMPARP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 487.56, ALogP 1.88, HBA 6, HBD 3, PSA 125.95, QED 0.45
Compound (SMILES): O=C1NS(=O)(=O)CC12c1ccccc1-c1ccc(F)cc12
InChIKey: MUEWFGRQTIPXOU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 303.31, ALogP 1.55, HBA 3, HBD 1, PSA 63.24, QED 0.8
Compound (SMILES): O=C1CC2(c3ccccc3-c3ccccc32)S(=O)(=O)N1
InChIKey: GBHDNILEVFPDMM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibition of Aldose reductase (AR) from rat lens (RL)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 285.32, ALogP 1.76, HBA 3, HBD 1, PSA 63.24, QED 0.8
Compound (SMILES): O=C1CC2(c3ccccc3-c3ccc(Cl)cc32)S(=O)(=O)N1
InChIKey: KOBIEHVHJRAJOC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibition of Aldose reductase (AR) from rat lens (RL)
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 319.77, ALogP 2.41, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CS(=O)(=O)Nc1ccc(O)c2c1CCCC2c1c[nH]cn1
InChIKey: BQFRENCTKHRGMX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 307.38, ALogP 1.96, HBA 4, HBD 3, PSA 95.08, QED 0.76
Compound (SMILES): N=C(N)Nc1nccc2ccccc12
InChIKey: MBXFJGWNDTUZLK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 186.22, ALogP 1.54, HBA 2, HBD 3, PSA 74.79, QED 0.47
Compound (SMILES): Cc1cnc(N=C(N)N)c2ccccc12
InChIKey: RCMIBGLRCQEUBZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 200.25, ALogP 1.45, HBA 2, HBD 2, PSA 77.29, QED 0.54
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CCC([C@H](C)C[C@@H]3C[C@@H](O)CC(=O)O3)[C@@]12C
InChIKey: UEMHFBBEKZCMAP-NJQIKHQVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested for inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 532.76, ALogP 5.67, HBA 6, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): CO[C@@]12CCC(=O)CC13CCN(CC1CC1)[C@@H]2Cc1cccc(OC(=O)/C=C/c2ccccc2)c13
InChIKey: UCEYZOMMMQJYCR-HLFSFPKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity determined by displacing [3H]DAMGO from Opioid receptor mu 1 in rat brain membranes
Measurement: Ki = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.6, ALogP 4.72, HBA 5, HBD 0, PSA 55.84, QED 0.35
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: GTRPYZVIGHPHBR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.88, ALogP 4.98, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: VSZRGCMKCYLOIV-OXJNMPFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 497.6, ALogP 1.1, HBA 7, HBD 2, PSA 133.32, QED 0.43
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(C)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: NOTPJXXSHYGYMI-OXJNMPFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 433.53, ALogP 1.77, HBA 6, HBD 2, PSA 99.18, QED 0.53
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1CC(=O)NC1CCc2nc(N)sc2C1
InChIKey: JPFOGIQFWWYPMU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 505.6, ALogP 1.95, HBA 8, HBD 3, PSA 136.18, QED 0.45
Compound (SMILES): N#Cc1ccc(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIKey: PJQRBOIVQOGIBZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.82, ALogP 4.71, HBA 3, HBD 1, PSA 47.26, QED 0.82
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2Cl)c(=O)n1CC(=O)NC1CCc2nc(N)sc2C1
InChIKey: MZQZJZKJAMRPKS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 540.04, ALogP 2.6, HBA 8, HBD 3, PSA 136.18, QED 0.42
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: DLVXCUGDQCNSLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 394.49, ALogP 3.78, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(C)n(CC(=O)NCC2CCc3nc(N)sc3C2)c1=O
InChIKey: YRRYSSNLNRINCN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 453.59, ALogP 1.27, HBA 8, HBD 3, PSA 136.18, QED 0.55
Compound (SMILES): Nc1nc(N)c2c3c(cnc2n1)CC(c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CC3
InChIKey: TWQHKMFGGWXDNM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of the dihydrofolate reductase enzyme(DHFR) derived from L1210 murine leukemia cells.
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 464.48, ALogP 1.51, HBA 8, HBD 5, PSA 194.41, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)CCC2)cc1
InChIKey: USMIRTDURJPRPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 343.4, ALogP 3.16, HBA 4, HBD 1, PSA 78.62, QED 0.93
Compound (SMILES): C[C@@H]1NCCN(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1C(=O)NO
InChIKey: SHBOXSNAYNDDGN-KBXCAEBGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.48, ALogP 1.12, HBA 6, HBD 3, PSA 107.97, QED 0.49
Compound (SMILES): Cc1ccc(CS(=O)(=O)Nc2ccc(C)n(CC(=O)NCC3CCc4n[nH]cc4C3)c2=O)cc1
InChIKey: XJTIPZQFFJWLJO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 483.59, ALogP 2.05, HBA 6, HBD 3, PSA 125.95, QED 0.45
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc([N+](=O)[O-])cc2)CS1
InChIKey: UVGAWIJNBYCHSP-LBPRGKRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 447.5, ALogP 1.88, HBA 8, HBD 2, PSA 143.13, QED 0.51
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JXHAGXRDZALSLG-LBPRGKRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 436.95, ALogP 2.63, HBA 6, HBD 2, PSA 99.99, QED 0.75
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2Cl)c(=O)n1CC(=O)NCC1CCc2n[nH]cc2C1
InChIKey: BFDRDHUDXFZPSA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 522, ALogP 2.54, HBA 6, HBD 3, PSA 125.95, QED 0.42
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: GMDLSAWBJALPNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 351.42, ALogP 4.09, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CCOc1cccc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)c1
InChIKey: ZPQKXHKLXHAHHR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 333.39, ALogP 3.77, HBA 3, HBD 3, PSA 88.2, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)c(F)c3)CCC2)cc1
InChIKey: LVXZYVWYUMVRQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 385.38, ALogP 4.59, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3sccc3C2=O)CC1
InChIKey: HIFLACAUPGVDAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 370.52, ALogP 3.71, HBA 5, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)[C@@H](O)CO
InChIKey: LEKKLSVSDVLFCG-HUDVFFLJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Cannabinoid receptor 1 dependent activity of compound was evaluated by using [35S]GTP-gamma-S-binding studies
Measurement: EC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.55, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4C2(CCN3CC2CC2)C1O5
InChIKey: GJFLZGCDXSDABO-RFBOAJLRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity determined by displacing [3H]DAMGO from Opioid receptor mu 1 in rat brain membranes
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 443.59, ALogP 4.48, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCOCC3)c3c2C(=O)c2ccccc2C3=O)CCOCC1.[I-].[I-]
InChIKey: JZVVIJNJNDTOQH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 550.66, ALogP 2.07, HBA 6, HBD 2, PSA 110.8, QED 0.42
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCCCC3CO)c3c2C(=O)c2ccccc2C3=O)CCCCC1CO.[I-].[I-]
InChIKey: SSJYROHAGDLRNV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 606.76, ALogP 3.1, HBA 6, HBD 4, PSA 132.8, QED 0.26
Compound (SMILES): Cc1cccc(Cc2nc(SC(C)C)nc(O)c2C)c1
InChIKey: XHEAMUIEMHHIDK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.42, ALogP 3.89, HBA 4, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(F)cc3)c2cc1OC
InChIKey: PICBGXSASXFIAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 323.33, ALogP 4.01, HBA 5, HBD 1, PSA 67.17, QED 0.79
Compound (SMILES): Cc1cccc(Cc2cc(O)nc(SC3CCCCC3)n2)c1
InChIKey: LFWBMNJEBLDFHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 314.45, ALogP 4.51, HBA 4, HBD 1, PSA 46.01, QED 0.84
Compound (SMILES): Cc1cccc(Cc2cc(O)nc(SC3CCCC3)n2)c1
InChIKey: SNSGPRRYIMZLQQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 300.43, ALogP 4.12, HBA 4, HBD 1, PSA 46.01, QED 0.86