lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cccc(-c2c3nc(c(-c4cccc(F)c4)c4ccc([nH]4)c(-c4cccc(F)c4)c4ccc([nH]4)c(-c4cccc(F)c4)c4nc2C=C4)C=C3)c1
InChIKey: DOEPDUMCRVDMIR-LWQDQPMZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 686.71, ALogP 11.88, HBA 2, HBD 2, PSA 57.36, QED 0.18
Compound (SMILES): Fc1nc(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)nc(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)nc(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)nc(F)c4F)c4nc2C=C4)C=C3)c1F
InChIKey: JILRUMQAWLSOGL-OTHQCIQNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot
Measurement: Ki = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 906.54, ALogP 11.13, HBA 6, HBD 2, PSA 108.92, QED 0.13
Compound (SMILES): Fc1cnc(F)c(F)c1-c1c2nc(c(-c3c(F)cnc(F)c3F)c3ccc([nH]3)c(-c3c(F)cnc(F)c3F)c3ccc([nH]3)c(-c3c(F)cnc(F)c3F)c3nc1C=C3)C=C2
InChIKey: OLDJDDPGYPPIOK-UMCATHHNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 834.58, ALogP 10.57, HBA 6, HBD 2, PSA 108.92, QED 0.14
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCC1
InChIKey: XHRBVPGBQAVBGV-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 242.32, ALogP 2.63, HBA 1, HBD 2, PSA 44.89, QED 0.85
Compound (SMILES): CCC(=O)NCc1cc2c(OC)cccc2[nH]1
InChIKey: YWPADYLLRUQSKO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity was measured against cloned human Melatonin receptor type 1A subtype stably expressed in rat fibroblasts NIH3T3 cells
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 232.28, ALogP 2.2, HBA 2, HBD 2, PSA 54.12, QED 0.85
Compound (SMILES): COc1cccc2[nH]c(CNC(=O)C3CCC3)cc12
InChIKey: BDBFRVSIZCSSBS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 258.32, ALogP 2.59, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2
InChIKey: OEQMWEPWWKQKQL-NNBQYGFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human Acetylcholinesterase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 316.45, ALogP 3.48, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)C1C2
InChIKey: NNWAKPXOOYJLNL-LROBGIAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human Acetylcholinesterase
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 344.5, ALogP 4.48, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): NCCCS(=O)O
InChIKey: NPGXQDBNBFXJKB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Partial agonist activity against human rho1 subunit GABA-C receptor expressed in Xenopus oocytes
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 123.18, ALogP -0.44, HBA 2, HBD 2, PSA 63.32, QED 0.5
Compound (SMILES): NC/C=C\C(=O)O
InChIKey: FMKJUUQOYOHLTF-UPHRSURJSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Partial agonist activity against human rho1 subunit GABA-C receptor expressed in Xenopus oocytes
Measurement: EC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 101.1, ALogP -0.41, HBA 2, HBD 2, PSA 63.32, QED 0.46
Compound (SMILES): O=C([O-])CO[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])O)[C@H]1O.[Na+].[Na+].[Na+]
InChIKey: XLGYOVWWJFRDAD-QSUHXVJGSA-K
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Inhibition of Escherichia coli EPSP(5-enolpyruvyl-shikimate-3-phosphate) Synthase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 312.17, ALogP -1.29, HBA 6, HBD 5, PSA 170.82, QED 0.37
Compound (SMILES): O=C(O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4ccc5ccccc5n4)c3)oc12
InChIKey: RWSGESKPMHFVQG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 502.32, ALogP 6.05, HBA 5, HBD 1, PSA 89.63, QED 0.31
Compound (SMILES): O=C(O)c1cccc2c(=O)cc(-c3cccc(OCc4ccc5ccccc5n4)c3)oc12
InChIKey: KHHUBZJYSQUQNW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity towards Cysteinyl leukotriene D4 receptor (cysLT1) was measured by the displacement of [3H]LTD4 radioligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.42, ALogP 5.29, HBA 5, HBD 1, PSA 89.63, QED 0.41
Compound (SMILES): Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc2C=C4)C=C3)c1
InChIKey: XAEPFBXVLMACNN-LWQDQPMZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot
Measurement: Ki = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 678.75, ALogP 10.15, HBA 6, HBD 6, PSA 138.28, QED 0.11
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCN(c2ccccc2NS(=O)(=O)CC(=O)O)CC1
InChIKey: XEQZWAYIVODKJP-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 559.69, ALogP 1.41, HBA 7, HBD 4, PSA 162.14, QED 0.3
Compound (SMILES): COC(=O)CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](CCCc2ccccc2)NC(=O)C(C)(C)N)CC1
InChIKey: KVFZRXGMADLPOG-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 573.72, ALogP 1.49, HBA 8, HBD 3, PSA 151.14, QED 0.32
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by PAMPA method
Measurement: Kd = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
InChIKey: OELFLUMRDSZNSF-BRWVUGGUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.43, ALogP 3.26, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Sc2c(Cl)cccc2-n2cccc21
InChIKey: GLZZQHYDEXJFLY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.86, ALogP 5.63, HBA 4, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): O=C1c2cccn2-c2ccccc2S(=O)(=O)C1c1ccccc1
InChIKey: OQEFFTUXAUEWAX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 323.37, ALogP 3.19, HBA 4, HBD 0, PSA 56.14, QED 0.69
Compound (SMILES): O=C(O)c1ccc2c(=O)cc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)oc2c1
InChIKey: BWRCELQNWVOOHK-DHZHZOJOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 419.44, ALogP 5.88, HBA 4, HBD 1, PSA 80.4, QED 0.39
Compound (SMILES): O=C(O)c1cc(Br)cc2c(=O)cc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)oc12
InChIKey: GRXPSBPMPHAFEI-CSKARUKUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 498.33, ALogP 6.64, HBA 4, HBD 1, PSA 80.4, QED 0.3
Compound (SMILES): CC(c1cc2ncccc2s1)N(O)C(N)=O
InChIKey: FZKQNXKIBNCEHA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 237.28, ALogP 2.13, HBA 4, HBD 2, PSA 79.45, QED 0.62
Compound (SMILES): CCN1CC[C@@]2(C)c3cc(OC(=O)NC)ccc3CC12
InChIKey: VXTBWKBREFKYDA-WMCAAGNKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human Acetylcholinesterase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 274.36, ALogP 2.31, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCCCNC(=O)C1CCCN1C(=O)Nc1ccccc1CC
InChIKey: JGBXZJDVHKNEFG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.43, ALogP 3.16, HBA 2, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): O=C(NCCCc1ccccc1)C1CCCN1C(=O)Nc1ccccc1
InChIKey: PRNWTHFHLKRJRB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.45, ALogP 3.43, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): COc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3ccccc3S2)cc1
InChIKey: RGAJIKNGJBAVQP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.48, ALogP 5.12, HBA 5, HBD 0, PSA 43.7, QED 0.62
Compound (SMILES): O=C(O)c1cccc2c(=O)cc(-c3ccc(OCc4ncc5ccccc5n4)cc3)oc12
InChIKey: AECCUSOSVDWESX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.41, ALogP 4.68, HBA 6, HBD 1, PSA 102.52, QED 0.44
Compound (SMILES): C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.[I-]
InChIKey: KMZVFNMWRNYBSG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 516.53, ALogP 7.32, HBA 2, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NCCCc1ccccc1
InChIKey: CHPKUAHVBYHZKC-KRWDZBQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 358.48, ALogP 2.73, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Sc2cc(Cl)ccc2-n2cccc21
InChIKey: ZIBHRXHKQRXPIY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.86, ALogP 5.63, HBA 4, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): C=CC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[Br-]
InChIKey: BYVKOBXBZRBGCT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 473.68, ALogP 6.57, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): O=C(O)c1cccc2c(=O)cc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)oc12
InChIKey: ZECLHDRRSBEUDJ-ACCUITESSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity towards Cysteinyl leukotriene D4 receptor (cysLT1) was measured by the displacement of [3H]LTD4 radioligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.44, ALogP 5.88, HBA 4, HBD 1, PSA 80.4, QED 0.39
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](CCCc2ccccc2)NC(=O)C(C)(C)N)CC1
InChIKey: QCGNRHCOOWDSHI-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 543.73, ALogP 2.73, HBA 6, HBD 3, PSA 124.84, QED 0.4
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@@H](CCCc2ccccc2)NC(=O)C(C)(C)N)CC1
InChIKey: YYNNPSZKUXRAEY-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.6, ALogP 2.89, HBA 4, HBD 2, PSA 78.67, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)C1CCCN1C(=O)NC1CCCCC1
InChIKey: OSVMHGVEHSJBPE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.44, ALogP 2.81, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCCCNC(=O)C1CCCN1C(=O)NC1CCCCC1
InChIKey: XYCVZMQNTKFWAV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.43, ALogP 2.41, HBA 2, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)no2)cc1
InChIKey: JLGFGRUIACKCGA-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 648.77, ALogP 3.76, HBA 10, HBD 4, PSA 176.41, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: ONAKFVRVSCBFPV-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 623.66, ALogP 5.41, HBA 8, HBD 3, PSA 130.24, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)cc1
InChIKey: SBACQNMIKWVEKA-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 573.65, ALogP 4.53, HBA 8, HBD 3, PSA 130.24, QED 0.19
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(C(O)c3ccc(F)cc3)n2)cc1
InChIKey: UNFGUHFOGPBSBD-MBMZGMDYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 589.65, ALogP 4.02, HBA 9, HBD 4, PSA 150.47, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCN)C(=O)O
InChIKey: PYEQQXLFXPQGII-FKBYEOEOSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 529.72, ALogP 1.16, HBA 7, HBD 7, PSA 196.87, QED 0.1
Compound (SMILES): O=C1c2cccn2-c2ccccc2[S+]([O-])C1c1ccccc1
InChIKey: UIJBXPGAWJVYKK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 307.37, ALogP 3.52, HBA 3, HBD 0, PSA 45.06, QED 0.65
Compound (SMILES): CN1CC2CC(OC(=O)c3cc(F)cc(F)c3)CC1C2
InChIKey: KNPHZKMIPVOZPG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester [3H]7a binding to Dopamine transporter of rat striatal membranes
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 281.3, ALogP 2.6, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1.[I-]
InChIKey: RSQHLJMDYDIXNK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 619.46, ALogP 7.93, HBA 2, HBD 1, PSA 38.33, QED 0.35
Compound (SMILES): COc1ccc(C2=C(OC(C)=O)c3cccn3-c3cc(OC)ccc3S2)cc1
InChIKey: ZOSBVECKDUGGFT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 393.46, ALogP 4.99, HBA 6, HBD 0, PSA 49.69, QED 0.58
Compound (SMILES): C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1.[I-]
InChIKey: DNHIFDYIUJUASE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 605.43, ALogP 7.53, HBA 2, HBD 1, PSA 38.33, QED 0.37
Compound (SMILES): C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C(O)(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: HELQTXHZVODRKG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 449.66, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): C[C@H](NCCc1ccc(NCC(=O)O)c(Cl)c1Cl)[C@H](O)c1ccc(O)cc1
InChIKey: NVTMXWRWVHYYIS-WLRWDXFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 413.3, ALogP 3.45, HBA 5, HBD 5, PSA 101.82, QED 0.43
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: KJHHAPASNNVTSN-KPKJPENVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CCCC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIKey: MTPDGAANFBNMET-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.72, ALogP 7.18, HBA 2, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): CNc1n[s+]([O-])nc1Nc1cccc(-c2csc(N=C(N)N)n2)c1
InChIKey: ZOYUVGPUVJZSKC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.44, ALogP 2.02, HBA 8, HBD 4, PSA 150.19, QED 0.31
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCN1C(=O)NCc1ccccc1
InChIKey: ATOWVXQDPITWDC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.45, ALogP 2.72, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCC2)CC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: LWHQJMICDKWIDO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.62, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): CO/N=C(\COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SGSRPJMSWTTYSL-JFXHSDHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 663.49, ALogP 8.57, HBA 5, HBD 1, PSA 54.29, QED 0.13
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OCc5ccc([N+](=O)[O-])cc5)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: DRTYPFFXHWFIAR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 600.64, ALogP 3.78, HBA 11, HBD 2, PSA 171.97, QED 0.16
Compound (SMILES): COC(=O)C1C(OC(=O)c2ccccc2)C[C@H]2CCC1N2Cc1ccccc1
InChIKey: XYKATAPFAYNVFX-YXOXRFPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester [3H]7a binding to Dopamine transporter of rat striatal membranes
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 379.46, ALogP 3.44, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
InChIKey: RVFIAQAAZUEPPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccccc2)cc1
InChIKey: VAPPDBCEXXEYLV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.46, ALogP 2.46, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1C2
InChIKey: ZLFLUZOZKIPTJJ-IJHRGXPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 330.47, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1C2
InChIKey: MCAQWHWWQNEHOE-QWAKEFERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 344.5, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
InChIKey: WVVXBPKOIZGVNS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.38, ALogP 3.44, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC
InChIKey: VQHUQHAPWMNBLP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.65, ALogP 4.24, HBA 7, HBD 0, PSA 80.29, QED 0.64
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCN1C(=O)Nc1ccccc1
InChIKey: AFCKUAUSSVLYEZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.42, ALogP 3.04, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: VWJIYARPSDOTCM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 623.64, ALogP 4.89, HBA 9, HBD 2, PSA 128.83, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OCc5ccccc5C(F)(F)F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: UGLKCRFKQYPIAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 623.64, ALogP 4.89, HBA 9, HBD 2, PSA 128.83, QED 0.22
Compound (SMILES): C/N=C(\NC#N)Nc1cccc(-c2[nH]cnc2C)c1
InChIKey: DFYKWPAHCDWKLO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.3, ALogP 1.85, HBA 3, HBD 3, PSA 88.89, QED 0.33
Compound (SMILES): CO/N=C(\COCc1ccc(-c2ccccc2)cc1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: GSAVCHSPAMSPRY-IGIMMJHKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 617.62, ALogP 8.34, HBA 5, HBD 1, PSA 54.29, QED 0.13
Compound (SMILES): Cc1nnc2n1-c1sc(CCc3ccc4c(c3)CCO4)cc1C(c1ccccc1Cl)=NC2
InChIKey: YYFIKPSELURJMZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.99, ALogP 5.36, HBA 6, HBD 0, PSA 52.3, QED 0.41
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)c1ccccc1
InChIKey: BGKDCLMBGNPIKR-RXNVYWLJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.03)
Measurement: Ki < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 781.91, ALogP 3.27, HBA 10, HBD 3, PSA 197.07, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC(C)C(=O)O
InChIKey: JXIYRLUFEDRYKF-OVVHBMETSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.18)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 792.89, ALogP 0.98, HBA 11, HBD 5, PSA 246.4, QED 0.15
Compound (SMILES): O=C(NCCCc1ccccc1)[C@@H]1CCCN1C(=O)NCc1ccccc1
InChIKey: KIFVNRGUTYCZLL-FQEVSTJZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 365.48, ALogP 3.11, HBA 2, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(F)c(F)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YAQACJJXWPVJDC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1898 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.5, ALogP 2.57, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): CCCC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIKey: STDUJMLSQBQCBD-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 390.44, ALogP 4.46, HBA 4, HBD 1, PSA 89.31, QED 0.45
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSC3CCCCC3)C(=O)O)c(=O)n21
InChIKey: DTEIKSQYMWFPFD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 502.6, ALogP 1.22, HBA 10, HBD 3, PSA 154.24, QED 0.46
Compound (SMILES): CCN1CCCC(OC(=O)c2cc(Cl)c(N)cc2OC)C1
InChIKey: PBEXDFKDVPUPAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand in rat striatum
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC1CCN(C)CC1
InChIKey: FXYDPARKRWHKDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand in rat striatum
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 298.77, ALogP 2.18, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): COc1ccc(OC)c2c1CC[C@H]1NCCCC21
InChIKey: KZNMPLOCPFLSKP-TVKKRMFBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Alpha-1 adrenergic receptor agonist activity in rabbit ear artery
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 247.34, ALogP 2.49, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): COc1ccc(C2Sc3ccc(Cl)cc3-n3cccc3C2=O)cc1
InChIKey: NXHRTAAEAHLYHU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.85, ALogP 5.17, HBA 4, HBD 0, PSA 31.23, QED 0.64
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)c1nnc(-c2ccccc2)o1
InChIKey: HIZSTOSCTQXFJI-YAUXLTKRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 738.85, ALogP 3.39, HBA 11, HBD 3, PSA 198.61, QED 0.14
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)O
InChIKey: KCZSRYGAPXODHR-NUNVBAQMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 610.71, ALogP 1.54, HBA 8, HBD 4, PSA 179.92, QED 0.25
Compound (SMILES): C[C@H](NCCc1cc(Br)c(NCC(=O)O)c(Br)c1)[C@H](O)c1ccc(O)cc1
InChIKey: MBSXHCBRJMLUOW-WLRWDXFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 502.2, ALogP 3.67, HBA 5, HBD 5, PSA 101.82, QED 0.36
Compound (SMILES): C[C@H](NCCc1cc(Cl)c(NCC(=O)O)cc1Cl)[C@H](O)c1ccc(O)cc1
InChIKey: OLUUMSDQBWYGCI-WLRWDXFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.3, ALogP 3.45, HBA 5, HBD 5, PSA 101.82, QED 0.43
Compound (SMILES): Cc1nnc2n1-c1sc(-c3[nH]nnc3C(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIKey: ZIDJNWZBJSSBNH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 494.97, ALogP 2.9, HBA 9, HBD 1, PSA 114.18, QED 0.47
Compound (SMILES): C#Cc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl
InChIKey: GNNCDOBXOJMAGO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 338.82, ALogP 3.62, HBA 5, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N(CC(=O)O)c1ccccc1
InChIKey: NFAJAGIAZBRBMX-UHGNESSASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 854.96, ALogP 2.51, HBA 11, HBD 4, PSA 237.61, QED 0.14
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): CO/N=C(\COCc1cc(F)cc(F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: VFYXFXCGTLUNJI-OZMGXUMRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 577.5, ALogP 6.95, HBA 5, HBD 1, PSA 54.29, QED 0.2
Compound (SMILES): COc1ccc(SCC(C(=O)O)n2c(=O)n3n(c2=O)C(C(=O)NCc2ccc(N)nc2C)C=CC3)cc1
InChIKey: JJCLNCWGLOYFRL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 526.58, ALogP 0.95, HBA 11, HBD 3, PSA 163.47, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCCc2ccccc2)cc1
InChIKey: GETPCDIMPMUWOU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 386.52, ALogP 2.9, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2ccccc2)cc1
InChIKey: OFBYEIAJSLRBFG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 372.49, ALogP 2.51, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCC(=O)OC1=C(c2ccc(OC)cc2)Sc2ccc(C(F)(F)F)cc2-n2cccc21
InChIKey: ZIAWOKPXMXMWOL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 445.46, ALogP 6.39, HBA 5, HBD 0, PSA 40.46, QED 0.44
Compound (SMILES): Cc1ccc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CCc2ccc3c(c2)OCO3)C(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIKey: ZSHFMZHRSHWJFC-LQJZCPKCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 691.78, ALogP 4.26, HBA 8, HBD 2, PSA 134.71, QED 0.18
Compound (SMILES): O=C(COc1cccc(Cl)c1)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCc1ccc2c(c1)OCO2)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIKey: BBRVLUOPHLGVDL-ACHIHNKUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for the inhibitory activity against human liver cathepsin D
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 698.17, ALogP 4.29, HBA 8, HBD 2, PSA 134.71, QED 0.18
Compound (SMILES): COc1ccc(OC)c2c1C1CCC2[C@@H](N)C1
InChIKey: LQLBCOIFBNVLGR-RTBKNWGFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Alpha-1 adrenergic receptor agonist activity in rabbit ear artery
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1Sc1ccccc1)c1ccccc1
InChIKey: JKAFBTSIQWNSFP-FWJOYPJLSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.42, ALogP 3.81, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C1CSc2ccccc2-n2cccc21
InChIKey: WRMQVQBFXFIZIY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 215.28, ALogP 2.77, HBA 3, HBD 0, PSA 22, QED 0.67
Compound (SMILES): COc1ccc(C2Sc3ccc(C(F)(F)F)cc3-n3cccc3C2=O)cc1
InChIKey: GPLOTYFHQXCYHG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 389.4, ALogP 5.53, HBA 4, HBD 0, PSA 31.23, QED 0.58
Compound (SMILES): COc1ccc(C2Sc3ccccc3-n3cccc3C2=O)cc1
InChIKey: FNPSYYAODVMBAS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 321.4, ALogP 4.52, HBA 4, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): O=C(O)c1cc(Cl)cc2c(=O)cc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)oc12
InChIKey: QIXHHLGHDFQCBP-CSKARUKUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.88, ALogP 6.53, HBA 4, HBD 1, PSA 80.4, QED 0.33
Compound (SMILES): CC(OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C.[Cl-]
InChIKey: FKXDLEVRTBRRPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel acetylcholinesterase (AChE) activity by 50% 
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.33, ALogP 1.53, HBA 4, HBD 1, PSA 50.63, QED 0.38
Compound (SMILES): CCCCCCCCOC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: VMGTVVBGSTUZRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel acetylcholinesterase (AChE) activity by 50% 
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 268.38, ALogP 2.46, HBA 4, HBD 1, PSA 50.63, QED 0.23
Compound (SMILES): CCCC1C(c2ccc(F)cc2)CC2C[C@H](F)C1N2C
InChIKey: IADBQJBYXQKMJN-KLZNEWFBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: ability to displace [3H]- Mazindol binding to cocaine binding sites on Dopamine transporter of rat striatal membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 279.37, ALogP 4.14, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): Cc1cc(CCc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc2c1OC(C)(C)C2
InChIKey: CGZXHWXWMUAPIA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.07, ALogP 6.45, HBA 6, HBD 0, PSA 52.3, QED 0.32
Compound (SMILES): CO/N=C(\COCc1ccc(F)c2ccccc12)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: BTEBCPFVXKEUFE-NNIBMBRCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 609.57, ALogP 7.96, HBA 5, HBD 1, PSA 54.29, QED 0.14
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSc3ccc(Cl)c(Cl)c3)C(=O)N3CCCC3)c(=O)n21
InChIKey: VYXHRFWVUATLSI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 618.55, ALogP 2.79, HBA 10, HBD 2, PSA 137.25, QED 0.29
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2)cc1OC
InChIKey: DJUDWUHRZBILKP-CSKARUKUSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)no3)[nH]c2n(CCC)c1=O
InChIKey: SEXQZYNPMPTFLK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 470.46, ALogP 2.52, HBA 9, HBD 2, PSA 137.04, QED 0.38
Compound (SMILES): COC(=O)C1C2CC[C@H](CC1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-NTXGFPLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester [3H]7a binding to Dopamine transporter of rat striatal membranes
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): NCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C1CCCCC1
InChIKey: SBTXKOPHMOAPBD-LSQMVHIFSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 554.78, ALogP 1.1, HBA 7, HBD 7, PSA 202.66, QED 0.1
Compound (SMILES): NCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OVUPIONJUQLGTH-SDHOMARFSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 562.76, ALogP 0.76, HBA 7, HBD 7, PSA 202.66, QED 0.1
Compound (SMILES): O=C(O)c1cccc2c(=O)cc(-c3ccc(/C=C/c4ccc5ccccc5n4)cc3)oc12
InChIKey: BXKLQYGWQGOBDG-GXDHUFHOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 419.44, ALogP 5.88, HBA 4, HBD 1, PSA 80.4, QED 0.39
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(Oc2ccc3ccccc3n2)c1
InChIKey: SMWXTGZZIKEKIC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 350.37, ALogP 3.92, HBA 5, HBD 1, PSA 77.52, QED 0.68
Compound (SMILES): CC(C)C[C@@H](COC1CC(=O)N1C(=O)N[C@@H](C)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: YHXLZLPAZVBADQ-BHDTVSORSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 546.71, ALogP 4.5, HBA 6, HBD 3, PSA 126.07, QED 0.37