lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)c(F)c3)n2)cc1
InChIKey: LJGZBXGXTXKHNC-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 607.64, ALogP 4.66, HBA 9, HBD 3, PSA 139.47, QED 0.16
Compound (SMILES): COc1ccc2c(CNc3cnc4nc(N)nc(N)c4c3)cccc2c1
InChIKey: UNQZLUARHOQAJL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 346.39, ALogP 2.96, HBA 7, HBD 3, PSA 111.97, QED 0.52
Compound (SMILES): COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: ZPUCINDJVBIVPJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(Cc5ccccc5)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IUAQQIVTXLHHSH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 548.65, ALogP 1.83, HBA 10, HBD 1, PSA 123.28, QED 0.32
Compound (SMILES): CCC(=O)NCc1cc2c(OC)cccc2n1Cc1ccccc1
InChIKey: PXLUOLMBEQOSEC-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 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 322.41, ALogP 3.72, HBA 3, HBD 1, PSA 43.26, QED 0.75
Compound (SMILES): CS(=O)(=O)NC(c1ccc(F)cc1)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: RZSMMDOVVPJVHW-XLTVJXRZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 666.76, ALogP 3.58, HBA 10, HBD 4, PSA 176.41, QED 0.13
Compound (SMILES): COC(=O)NC(c1ccc(F)cc1)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: AYNAFGSPQRKZFM-XLTVJXRZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 646.7, ALogP 4.38, HBA 10, HBD 4, PSA 168.57, QED 0.13
Compound (SMILES): O=C(NC1CCN(C/C2=C/CCCCCC2)CC1)C1c2ccccc2Oc2ccccc21
InChIKey: FBOGHLFSMLTHAN-UFFVCSGVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 430.59, ALogP 5.79, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCC2)CC1)C1c2cc(Cl)ccc2Oc2ccc(Cl)cc21
InChIKey: IYDQYNJRALWSOW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.5, ALogP 7.17, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1O
InChIKey: KRHJDJMOIKRPNN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 330.69, ALogP 4.71, HBA 2, HBD 3, PSA 61.36, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: ZBALLCANCTYRPS-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 587.63, ALogP 4.17, HBA 9, HBD 3, PSA 147.31, QED 0.14
Compound (SMILES): CC(=O)Nc1ccc(Cc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)no2)cc1
InChIKey: WKSZXHSWFMNTGZ-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 612.71, ALogP 4.35, HBA 9, HBD 4, PSA 159.34, QED 0.14
Compound (SMILES): C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: KQYNDYFZAMHRCP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.66, ALogP 5.9, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): O=C(NC1CC[N+](Cc2ccccc2)(CC2CCCCCCC2)CC1)C1c2ccccc2Oc2ccccc21.[Br-]
InChIKey: LTCVMVRIHVZLDY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 523.74, ALogP 7.58, HBA 2, HBD 1, PSA 38.33, QED 0.34
Compound (SMILES): CCC(=O)NCc1cc2c(OC)cccc2[nH]1
InChIKey: YWPADYLLRUQSKO-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 = 288.4 nM (pChEMBL 6.539999961853027)
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 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 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 258.32, ALogP 2.59, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): NCCCS(=O)O
InChIKey: NPGXQDBNBFXJKB-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptosomes after 30 minutes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28476
Assay: Partial agonist activity against human rho-2 subunit GABA-C receptor expressed in Xenopus oocytes
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
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: Binding affinity against Escherichia coli EPSP(5-enolpyruvyl-shikimate-3-phosphate) synthase
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 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), 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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.42, ALogP 5.29, HBA 5, HBD 1, PSA 89.63, QED 0.41
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 = 2.291 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 = 4.467 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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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 rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 367.86, ALogP 5.63, HBA 4, HBD 0, PSA 31.23, QED 0.55
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), 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 = 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), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 237.28, ALogP 2.13, HBA 4, HBD 2, PSA 79.45, 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), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 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), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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: Inhibitory activity against FK506 binding protein 12
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 358.48, ALogP 2.73, HBA 3, HBD 1, PSA 66.48, QED 0.57
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), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
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: 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 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 = 2.818 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 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.6, ALogP 2.89, HBA 4, HBD 2, PSA 78.67, QED 0.67
Compound (SMILES): CCCCNC(=O)C1CCCN1C(=O)NC1CCCCC1
InChIKey: XYCVZMQNTKFWAV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 589.65, ALogP 4.02, HBA 9, HBD 4, PSA 150.47, QED 0.16
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), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 619.46, ALogP 7.93, HBA 2, HBD 1, PSA 38.33, QED 0.35
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), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
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), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 489.72, ALogP 7.18, HBA 2, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCC2)CC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: LWHQJMICDKWIDO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.62, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.68
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 600.64, ALogP 3.78, HBA 11, HBD 2, PSA 171.97, QED 0.16
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 against 5-HT4 receptor in rat esophageal muscularis mucosae
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
InChIKey: WVVXBPKOIZGVNS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.38, ALogP 3.44, HBA 1, HBD 2, PSA 44.89, QED 0.74
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 623.64, ALogP 4.89, HBA 9, HBD 2, PSA 128.83, QED 0.22
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 a reverse phase HPLC based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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 a reverse phase HPLC based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 792.89, ALogP 0.98, HBA 11, HBD 5, PSA 246.4, QED 0.15
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 485.5, ALogP 2.57, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): CCN1CCCC(OC(=O)c2cc(Cl)c(N)cc2OC)C1
InChIKey: PBEXDFKDVPUPAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity as increased response to electrical stimulation in guinea pig ileum
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
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: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 in rat posterior cortex
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 298.77, ALogP 2.18, HBA 5, HBD 1, PSA 64.79, QED 0.68
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-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
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-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 413.3, ALogP 3.45, HBA 5, HBD 5, PSA 101.82, QED 0.43
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase cleavage
Measurement: IC50 = 97800 nM (pChEMBL 4.010000228881836)
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 577.5, ALogP 6.95, HBA 5, HBD 1, PSA 54.29, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2ccccc2)cc1
InChIKey: OFBYEIAJSLRBFG-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 372.49, ALogP 2.51, HBA 3, HBD 1, PSA 66.48, QED 0.85
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 698.17, ALogP 4.29, HBA 8, HBD 2, PSA 134.71, QED 0.18
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1Sc1ccccc1)c1ccccc1
InChIKey: JKAFBTSIQWNSFP-FWJOYPJLSA-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 = 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=C(O)c1cc(Cl)cc2c(=O)cc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)oc12
InChIKey: QIXHHLGHDFQCBP-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 = 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), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) in bovine erythrocyte(RBC)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) in bovine erythrocyte(RBC)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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: Compound was tested for its ability to inhibit high affinity uptake of [3H]DA into rat striatal membrane
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 279.37, ALogP 4.14, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CO/N=C(\COCc1ccc(F)c2ccccc12)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: BTEBCPFVXKEUFE-NNIBMBRCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 609.57, ALogP 7.96, HBA 5, HBD 1, PSA 54.29, QED 0.14
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)no3)[nH]c2n(CCC)c1=O
InChIKey: SEXQZYNPMPTFLK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A 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): O=C(O)c1cccc2c(=O)cc(-c3ccc(/C=C/c4ccc5ccccc5n4)cc3)oc12
InChIKey: BXKLQYGWQGOBDG-GXDHUFHOSA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 419.44, ALogP 5.88, HBA 4, HBD 1, PSA 80.4, QED 0.39
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: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 546.71, ALogP 4.5, HBA 6, HBD 3, PSA 126.07, QED 0.37
Compound (SMILES): CC(C)C[C@@H](COC1CC(=O)N1C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: DYICXMIGWKPYRK-XLSWHLDHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 532.68, ALogP 3.94, HBA 6, HBD 3, PSA 126.07, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: IHLXLTYMJGWSTD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 280.33, ALogP 1.83, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): O=C(O)CCCCC1CCSS1
InChIKey: AGBQKNBQESQNJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 206.33, ALogP 2.79, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cc(F)c(F)c(F)c3)n2)cc1
InChIKey: CICBQAJZSVDNQP-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 609.63, ALogP 4.81, HBA 8, HBD 3, PSA 130.24, QED 0.14
Compound (SMILES): CSc1ccc(Cc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)no2)cc1
InChIKey: PHRCAOKGQTVTFO-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 601.75, ALogP 5.11, HBA 9, HBD 3, PSA 130.24, QED 0.12
Compound (SMILES): CN1CCC(C(=O)N(CCc2ccc3c(c2)OCO3)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)CC1
InChIKey: WHPHUMUDKVGQBX-KYJUHHDHSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 622.16, ALogP 3.95, HBA 7, HBD 2, PSA 100.57, QED 0.3
Compound (SMILES): COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)c(OCc3ccccc3)c(OC)c2)C(=O)C2CCN(C)CC2)cc1
InChIKey: YAFCWMRGCHJDGO-BCRBLDSWSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 709.88, ALogP 5.41, HBA 8, HBD 2, PSA 109.8, QED 0.15
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCc2ccc3c(c2)OCO3)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)CC1
InChIKey: JZFCZNJOQYIEAF-CONSDPRKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 650.17, ALogP 3.87, HBA 7, HBD 2, PSA 117.64, QED 0.29
Compound (SMILES): C[C@H](NCCc1cc(Cl)c(N(C)CC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
InChIKey: OJEJPISOZCCDJR-YUNKPMOVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.33, ALogP 3.47, HBA 5, HBD 4, PSA 93.03, QED 0.49
Compound (SMILES): CO/N=C(\COCc1cc(Br)cc(Br)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: LABWVNPAFKLFSL-OZMGXUMRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 699.31, ALogP 8.19, HBA 5, HBD 1, PSA 54.29, QED 0.16
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)C1(C(=O)NO)CCCC1
InChIKey: ITLCYVVIJXYTPH-ROUUACIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.52, ALogP 2.19, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(OC)c(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: SYFQQOOSOMYQIV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 525.57, ALogP 2.14, HBA 11, HBD 2, PSA 147.29, QED 0.3
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)NCc1ccccc1
InChIKey: UOUIQOBHGHJVGY-ZZRLMUSTSA-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 a reverse phase HPLC based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 810.95, ALogP 2.71, HBA 10, HBD 4, PSA 209.1, QED 0.16
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[C@@H](C)C(=O)c1cccc2ccccc12
InChIKey: SSKVGHVPLCLPQX-WOXODRQUSA-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 a reverse phase HPLC based assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 903.05, ALogP 3.93, HBA 11, HBD 4, PSA 226.17, QED 0.09
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 92900 nM (pChEMBL 4.03000020980835)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCNC3CCC1
InChIKey: IWVRVEIKCBFZNF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 226.32, ALogP 2.93, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): O=C(O)Cc1c[nH]cn1
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 126.11, ALogP 0.04, HBA 2, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C(C)=O)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: FLHLMYZCAXTESZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 507.55, ALogP 2.33, HBA 10, HBD 2, PSA 145.9, QED 0.31
Compound (SMILES): C=CC[C@@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: MVNUXJNXEWKALY-NPPFBWRTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 403.52, ALogP 2.21, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: LFRIKIYAMSRRPD-KSMMKXTCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 369.51, ALogP 2.01, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: YFRJNXOLSKBGTP-QEMZJVQQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 499.7, ALogP 4.55, HBA 4, HBD 4, PSA 107.53, QED 0.17
Compound (SMILES): CO/N=C(\CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: TUUDVKRGCJZJKQ-VSMKPTLZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 690.51, ALogP 7.92, HBA 5, HBD 2, PSA 74.16, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: FHZPGIUBXYVUOY-XDGMXVDYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at mu opioid receptor (unknown origin)
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 802.89, ALogP -2, HBA 11, HBD 10, PSA 295.61, QED 0.06
Compound (SMILES): COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1
InChIKey: ACVGNKYJVGNLIL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 287.32, ALogP 1.9, HBA 5, HBD 2, PSA 88.2, QED 0.85
Compound (SMILES): O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C)cn4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: PAVNNTWFJALROS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.53, ALogP 1.83, HBA 10, HBD 2, PSA 141.72, QED 0.37
Compound (SMILES): CO/N=C(\CN(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QAIJDUKQZAHNMO-LYQDPQKGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 719.55, ALogP 8.65, HBA 5, HBD 2, PSA 77.4, QED 0.13
Compound (SMILES): CO/N=C(\COC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: VWIZWUYPLTWPCC-VSMKPTLZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 706.51, ALogP 8.74, HBA 6, HBD 2, PSA 83.39, QED 0.13
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4cccc(F)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IEOGBBPBNFYCBU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 467.51, ALogP 2.43, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)CC2CCCC2)c(N)c1=O
InChIKey: IXWHJTMAJYJQMO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 447.56, ALogP 1.3, HBA 8, HBD 3, PSA 150.17, QED 0.58
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)c2ccccc2)c(N)c1=O
InChIKey: BUIUXNUKSBOYIU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.51, ALogP 1.17, HBA 8, HBD 3, PSA 150.17, QED 0.52
Compound (SMILES): C[C@H](NCCc1ccc(NCC(=O)O)cc1)[C@H](O)c1ccc(O)cc1
InChIKey: RKKYADBLVYWPJP-DJJJIMSYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 344.41, ALogP 2.14, HBA 5, HBD 5, PSA 101.82, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(OC)c(OC)c4)no3)[nH]c2n(CCC)c1=O
InChIKey: ZZTSKRQQHMMZPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 512.52, ALogP 2.4, HBA 11, HBD 2, PSA 155.5, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)no3)[nH]c2n(CCC)c1=O
InChIKey: ZPOGAROKPIBRMR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 496.48, ALogP 2.11, HBA 11, HBD 2, PSA 155.5, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(Cl)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: AZMPUBACSWPBFN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 483.96, ALogP 2.94, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): C[C@H](NCCc1ccc(NCC(=O)O)cc1Cl)[C@H](O)c1ccc(O)cc1
InChIKey: ORWFEISRNOYJLP-BUXKBTBVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 378.86, ALogP 2.8, HBA 5, HBD 5, PSA 101.82, QED 0.46
Compound (SMILES): C[C@H](NCCc1ccc(N(CC(=O)O)Cc2ccccc2)cc1)[C@H](O)c1ccc(O)cc1
InChIKey: COCADCWEWYXGFA-SIBVEZHUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.54, ALogP 3.74, HBA 5, HBD 4, PSA 93.03, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: LBISNLXVTXJPAJ-YJBOKZPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet adhesion to fibrinogen
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.49, ALogP 0.7, HBA 6, HBD 6, PSA 191.9, QED 0.14