lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: BQRVLHNYCPOZSY-VWERDZHISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 621.78, ALogP 5.93, HBA 5, HBD 2, PSA 97.98, QED 0.19
Compound (SMILES): O=C1Nc2cnc(-c3cccnc3)cc2/C1=C/c1ccc[nH]1
InChIKey: FPQNQPZTVIHFSW-AUWJEWJLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 288.31, ALogP 2.96, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: WDZGGAFMGIOIQS-DHZHZOJOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL1 cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 253.26, ALogP 3.49, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: SMFBODMWKWBFOK-MDZDMXLPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.26, ALogP 3.49, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CCC(COP(=O)(O)O)COP(=O)(O)O
InChIKey: PNKXGOOONVKRHI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human P2Y1
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 445.69, ALogP 0.75, HBA 9, HBD 5, PSA 189.15, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccccn12
InChIKey: OQZYUTXRZKYDMY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.45, ALogP 4.19, HBA 3, HBD 0, PSA 37.61, QED 0.65
Compound (SMILES): COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccc(S(N)(=O)=O)cc43)c2c1
InChIKey: SDSZFWFNRRXLGU-UUASQNMZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 369.4, ALogP 2.32, HBA 4, HBD 3, PSA 114.28, QED 0.61
Compound (SMILES): COc1ccc(CNS(=O)(=O)NCCCCc2c[nH]cn2)cc1
InChIKey: POOSDKLQRMNVAP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 338.43, ALogP 1.37, HBA 4, HBD 3, PSA 96.11, QED 0.57
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MIJYXULNPSFWEK-GTOFXWBISA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CCCO)c(F)c1
InChIKey: CAGSSCDHIOFUQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 233.26, ALogP 0.4, HBA 3, HBD 2, PSA 80.39, QED 0.79
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1
InChIKey: CCIUEYWVRCQMRD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 493.59, ALogP 1.31, HBA 5, HBD 3, PSA 136.66, QED 0.25
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccc(Cl)cc1-3
InChIKey: YSWIPPWIWOBVFS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 455.91, ALogP 8.12, HBA 2, HBD 1, PSA 21.26, QED 0.4
Compound (SMILES): CC(C)C(NC(=O)Cn1cccc(NC(=O)C(N)=O)c1=O)C(=O)C(F)(F)F
InChIKey: WMYQLKKIGIARAN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 390.32, ALogP -0.46, HBA 6, HBD 3, PSA 140.36, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: SSYPATBDYOCKHJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): Cc1ccc(C2CCCCC2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: PLAOFIRLJLTRNR-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 305.42, ALogP 3.3, HBA 4, HBD 1, PSA 51.46, QED 0.87
Compound (SMILES): CC(CCN1CCC(c2ccccc2)CC1)(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1cccc(Cl)c1
InChIKey: FGFRONXSKVOYOY-WXHLIJILSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 569.15, ALogP 6.51, HBA 3, HBD 2, PSA 68.44, QED 0.23
Compound (SMILES): O=S(=O)(NCCCCCCCCCCc1c[nH]cn1)NCc1ccc(Cl)cc1
InChIKey: QPAMPWHQHSLCJY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 427.01, ALogP 4.35, HBA 3, HBD 3, PSA 86.88, QED 0.37
Compound (SMILES): Cc1ccc(-c2cccc3ccccc23)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: MVCRJKMSDFMOAD-QZTJIDSGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 349.43, ALogP 4.07, HBA 4, HBD 1, PSA 51.46, QED 0.72
Compound (SMILES): O=S(=O)(NCCCCCCCCc1c[nH]cn1)NCc1ccc(Cl)cc1
InChIKey: XAHIBJZUOHRECW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 398.96, ALogP 3.57, HBA 3, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): O=S(=O)(NCCCCCCCc1c[nH]cn1)NCc1ccc(Cl)cc1
InChIKey: BGMIWORIAHINBP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.93, ALogP 3.18, HBA 3, HBD 3, PSA 86.88, QED 0.49
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: XUFXKBJMCRJATM-FMIVXFBMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL1 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): O=S(=O)(NCCCCCCc1c[nH]cn1)NCc1ccc(Cl)cc1
InChIKey: HBTXLVFJJMGFRJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 370.91, ALogP 2.79, HBA 3, HBD 3, PSA 86.88, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc31)cn2C
InChIKey: IUYOPWGGWWAKPE-NVMNQCDNSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 2.93, HBA 5, HBD 1, PSA 80.64, QED 0.67
Compound (SMILES): C=C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UIRKAHAECJAUIH-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 395.93, ALogP 3.6, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): Cc1ccc(C)c(CN2CCN(CC(=O)N3c4ccccc4CC3C)CC2)c1
InChIKey: GAZDGUQLDXYUCF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.53, ALogP 3.4, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: WNIDJZPMTZKYGD-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 1434 nM (pChEMBL 5.840000152587891)
Descriptors: MW 393.49, ALogP 2.51, HBA 5, HBD 0, PSA 45.25, QED 0.8
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2cc(F)c(Cl)cc2F)CC1
InChIKey: KNONQRYHXGQZPG-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 2583 nM (pChEMBL 5.590000152587891)
Descriptors: MW 419.9, ALogP 3.71, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): CCOc1cc(Cl)ccc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: FHSVCFFZCCHKTQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.31, ALogP 4.67, HBA 4, HBD 0, PSA 30.93, QED 0.68
Compound (SMILES): COc1ccc(N)cc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: UTAOAKRJFDMFLB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 362.86, ALogP 3.21, HBA 5, HBD 1, PSA 56.95, QED 0.8
Compound (SMILES): CC(C)C(NC(=O)Cn1cccc([N+](=O)[O-])c1=O)C(=O)C(F)(F)F
InChIKey: WUGKXXHDIMBYMH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 349.26, ALogP 1.03, HBA 6, HBD 1, PSA 111.31, QED 0.61
Compound (SMILES): CC(C)C(NC(=O)Cn1cc(Cc2cccc(OC(=O)C(C)(C)C)c2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: UOWAFMONAXWASI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 643.66, ALogP 5.41, HBA 8, HBD 2, PSA 132.8, QED 0.21
Compound (SMILES): CC(C)C(NC(=O)Cn1cc(Cc2ccc(O)cc2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: MBNAHZPFQZJIHK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 559.54, ALogP 4.17, HBA 7, HBD 3, PSA 126.73, QED 0.34
Compound (SMILES): CC(C)C(NC(=O)Cn1cc(Cc2ccc(OC(=O)C(C)(C)C)cc2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: ZWWQDBZOLREZSU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 643.66, ALogP 5.41, HBA 8, HBD 2, PSA 132.8, QED 0.21
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: YSXFAOWWSOLDFZ-QQKHLPPFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 647.82, ALogP 6.27, HBA 5, HBD 2, PSA 97.98, QED 0.13
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CCO)CC2)c1
InChIKey: SVQXGJDWUSQUPO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 509.63, ALogP 1.15, HBA 6, HBD 4, PSA 139.82, QED 0.25
Compound (SMILES): O=S(=O)(CCc1ccccc1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: GNGKCZAXIBDMIT-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 425.55, ALogP 2.93, HBA 5, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccccc2O)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: HRJNORMWLOECJJ-ZIAGYGMSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.37, ALogP 2.63, HBA 5, HBD 2, PSA 71.69, QED 0.85
Compound (SMILES): COc1ccccc1-c1ccc(C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: WQWAGILDBLSBQH-HUUCEWRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 329.4, ALogP 2.93, HBA 5, HBD 1, PSA 60.69, QED 0.86
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: YZIQGQQLUDYLKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 366.48, ALogP 4.41, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccc(F)cc1-3
InChIKey: VXRLIUYZYDZKBE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 371.45, ALogP 6.58, HBA 2, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2
InChIKey: LAQJEWDIRFJSCE-IUXPMGMMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64725
Assay: Inhibition of SYK in rat RBL2H3 cells assessed as reduction in DNP-BSA-stimulated Fcepsilon receptor 1-mediated 5-HT release
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.46, ALogP 2.59, HBA 5, HBD 2, PSA 89.43, QED 0.66
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2cccc(F)c2)CC1
InChIKey: HELOJRWGEVUNRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 366.48, ALogP 4.41, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCCC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: DQNANQHFICTMEW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 535.67, ALogP 2.48, HBA 5, HBD 3, PSA 136.66, QED 0.29
Compound (SMILES): CC(C)Oc1ccccc1Cc1c(N)nc(SCCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc1N
InChIKey: PNMQOYSBCPEINH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 120.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 560.69, ALogP 4.95, HBA 8, HBD 2, PSA 93.53, QED 0.27
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1F
InChIKey: CKZRNAAKFUZSKI-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 381.5, ALogP 3.23, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCCC12CCCC2
InChIKey: QPROPYDVVDTNLK-IRXDYDNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme (ACE) isolated from rabbit lung extract using hippuryl-L-histidyl-L-leucine (HHL) as the substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.53, ALogP 2.42, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): Cc1ccc(-c2cccc(C(F)(F)F)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: FDQMBHADFAULHR-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.37, ALogP 3.94, HBA 4, HBD 1, PSA 51.46, QED 0.83
Compound (SMILES): COc1cccc(OCC2CN(Cc3ccc(Cl)cc3)CCO2)c1OC
InChIKey: WWEFPSSKHDNPPF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 377.87, ALogP 3.64, HBA 5, HBD 0, PSA 40.16, QED 0.74
Compound (SMILES): CC(C)Oc1ccccc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: NDZVZCZUKOWNRP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 375.9, ALogP 4.41, HBA 4, HBD 0, PSA 30.93, QED 0.72
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: DAVRJXPJVSQXKU-QQKHLPPFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 682.27, ALogP 6.92, HBA 5, HBD 2, PSA 97.98, QED 0.12
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: NFDWHZURYHOESQ-LMZJGDDPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 668.24, ALogP 6.75, HBA 5, HBD 2, PSA 97.98, QED 0.12
Compound (SMILES): Oc1ncccc1C(C#CC1CC1)(OCc1ccncc1)C(F)(F)F
InChIKey: INJQBPWBVJPBDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 8115 nM (pChEMBL 5.090000152587891)
Descriptors: MW 348.32, ALogP 3.57, HBA 4, HBD 1, PSA 55.24, QED 0.86
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(F)c(F)c2Cl)CC1
InChIKey: FFNAGYPIICWACI-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.9, ALogP 3.71, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN(C)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: UKYBMJDTCHRYTJ-QUUPSYQQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 2136.3
Compound (SMILES): Cc1ccc2c(c1)CCN2C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: IMIITABQEXKZPN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 1692 nM (pChEMBL 5.769999980926514)
Descriptors: MW 383.92, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(Cl)cc1N
InChIKey: GAZPWELASOLBPG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity on cloned Serotonin transporter
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 292.84, ALogP 4.14, HBA 3, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): COc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIKey: HYOCZQPMJUZYKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity on cloned Serotonin transporter
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 288.42, ALogP 3.49, HBA 4, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC(F)(F)F)NC1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC(F)(F)F)SC1(C)C
InChIKey: SRJPSKNGOVFEQC-YXUPCJFCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 890.97, ALogP 1.65, HBA 10, HBD 8, PSA 198.66, QED 0.09
Compound (SMILES): CCCN1CCc2cc(F)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: TVIUJNLDORXPPC-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 from rat brain corpus striatum membrane
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.37, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CCCN1CCc2cc(Br)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: NZSGOEUDQMTJJY-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 from rat brain corpus striatum membrane
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 374.28, ALogP 4.39, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): CCCN1CCc2cc(N)cc3c2[C@H]1Cc1ccc2c(c1-3)OCO2
InChIKey: RZOTXAGRCRSXDN-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 from rat brain corpus striatum membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.53, HBA 4, HBD 1, PSA 47.72, QED 0.86
Compound (SMILES): CCCCNC(=O)C1(C)OC(O)=C(CCc2ccccc2)C1=O
InChIKey: CDFJZCUBOCSYIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 2.66, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): COCC(=O)OCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1
InChIKey: MOMLLLAVKFYQAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 357.43, ALogP -0.25, HBA 8, HBD 1, PSA 129.83, QED 0.5
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2cncn2)c2ccccc2)CC1
InChIKey: IDGQZNYHJUDSLV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 518.62, ALogP 4.65, HBA 8, HBD 0, PSA 106.63, QED 0.2
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2cc3ccccc3n2)c2ccccc2)CC1
InChIKey: OJCFQEUHBKWABV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 567.69, ALogP 6.41, HBA 7, HBD 0, PSA 93.74, QED 0.11
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCCC(=O)O
InChIKey: BBSJLSSZMQQJCX-GRSHGNNSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.52, ALogP 3.04, HBA 6, HBD 3, PSA 140.72, QED 0.34
Compound (SMILES): Cc1ccc(-c2ccc(O)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: NWLCBPATGSGBMW-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 315.37, ALogP 2.63, HBA 5, HBD 2, PSA 71.69, QED 0.85
Compound (SMILES): COc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc2c1OCCN1CCOCC1
InChIKey: SNOHGEVGQIQRCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity for Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 557.7, ALogP 6, HBA 7, HBD 2, PSA 89.88, QED 0.28
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)nc2ccc(C)cn12
InChIKey: JLYYPDNOEKBLHQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 314.77, ALogP 4.14, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: UEDCWTRZRFPQLQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 300.75, ALogP 3.83, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2cc(Cl)cc(Cl)c2)CC1
InChIKey: XKSRPDXBGYGWEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 418.37, ALogP 4.09, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: BKDQVRCFIJMWOR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibitory concentration against dopamine receptor D4
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CC(C)c1ccc(Cl)cc1CN1CCN(CC(=O)N2c3ccccc3C[C@H]2C)CC1
InChIKey: RLNVMGFHVCHHTP-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 426, ALogP 4.56, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCCC12CCC2
InChIKey: MZNROXFBCJXDPN-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme (ACE) isolated from rabbit lung extract using hippuryl-L-histidyl-L-leucine (HHL) as the substrate
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.51, ALogP 2.03, HBA 4, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): CCOc1ccc(Cl)cc1CN1CCN(CC(=O)N2c3ccccc3C[C@H]2C)CC1
InChIKey: QSFIOZUTOJIBTH-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 427.98, ALogP 3.83, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)NCCCCCCCCCCc1c[nH]cn1
InChIKey: AGJNADSDYKCFNM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 412, ALogP 4.85, HBA 3, HBD 2, PSA 74.85, QED 0.44
Compound (SMILES): CCOC(=O)Cc1c(-c2ccccc2)nc2ccc(N)cn12
InChIKey: AYRIUPHWCGBAAE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 295.34, ALogP 2.69, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): CCOC(=O)Cc1c(-c2ccccc2)nc2ccc(Br)cn12
InChIKey: YIRNYMAHSMGVIR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 359.22, ALogP 3.87, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: ODWOKCOGJOMDNY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 335.19, ALogP 4.48, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)s1
InChIKey: WJGJBTRPKNBZBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 299.4, ALogP -0.06, HBA 6, HBD 2, PSA 114.53, QED 0.71
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](NS(C)(=O)=O)C(=O)O)cc1
InChIKey: DFSWOTWJGYLTOW-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 444.51, ALogP 2.82, HBA 6, HBD 2, PSA 118.73, QED 0.49
Compound (SMILES): COc1ccc(OC)c(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)c1
InChIKey: CNSLJGGREUXDPB-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 409.53, ALogP 2.8, HBA 5, HBD 0, PSA 45.25, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C)cc2)CC1
InChIKey: UXFGATIIHSOJJZ-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 407.51, ALogP 2.24, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2cnc([N+](=O)[O-])c2)c2ccccc2)CC1
InChIKey: APUITEDEUGQVAF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 562.63, ALogP 5.16, HBA 9, HBD 0, PSA 136.88, QED 0.16
Compound (SMILES): CC[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C)cc2)CC1
InChIKey: LSAYTXKZGVXENK-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 377.53, ALogP 3.48, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCC(=O)O
InChIKey: CBSYHJDVKFRCMK-NVMNQCDNSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.49, ALogP 2.65, HBA 6, HBD 3, PSA 140.72, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CC(=O)O
InChIKey: CEJLEKMBODOQHB-SOFYXZRVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 427.44, ALogP 1.87, HBA 6, HBD 3, PSA 140.72, QED 0.53
Compound (SMILES): CC(C)c1ccc(-c2ccc(F)cc2)n1CC(C)[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: OMUIQGPGHFNSLA-SBCCGAISSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.44, ALogP 4.12, HBA 4, HBD 1, PSA 51.46, QED 0.82
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)nc2ccccn12
InChIKey: KFOYJIBAAAQONP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 280.33, ALogP 3.49, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: RRSVWLBREHQZBN-MINDXIOPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 598.87, ALogP 8.68, HBA 4, HBD 2, PSA 100.9, QED 0.23
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: OCWDFPOKWYMLGH-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human Peroxisome proliferator activated receptor alpha using scintillation proximity assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 416.48, ALogP 4.94, HBA 5, HBD 1, PSA 77.49, QED 0.42
Compound (SMILES): CCc1ccc(CN2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: YIILQFFSXRRLJQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 377.53, ALogP 3.34, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC(=O)OCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1
InChIKey: OCRGOCPZGKKXCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 327.41, ALogP 0.12, HBA 7, HBD 1, PSA 120.6, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)s1
InChIKey: BRUBIFOCDHZASC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 285.37, ALogP -0.45, HBA 6, HBD 2, PSA 114.53, QED 0.76
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(F)cc2)CC1
InChIKey: MKNRXBPDERAOEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.47, ALogP 2.92, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CC(=O)OCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1
InChIKey: CBCCXWBWQDCXLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 313.38, ALogP -0.27, HBA 7, HBD 1, PSA 120.6, QED 0.75
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCCC12CC2
InChIKey: BEWLTXGGFURBBP-GJZGRUSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme (ACE) isolated from rabbit lung extract using hippuryl-L-histidyl-L-leucine (HHL) as the substrate
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 376.48, ALogP 1.64, HBA 4, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1CN1CCN(CC(=O)N2c3ccccc3C[C@H]2C)CC1
InChIKey: DRZUXCQSFDLIBG-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 413.95, ALogP 3.44, HBA 4, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): C[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: YABBNBJGWCCRTE-QEJZJMRPSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 364.47, ALogP 1.5, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)NCCCCCCCc1c[nH]cn1
InChIKey: JEOYDWDTJOMYBE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 369.92, ALogP 3.68, HBA 3, HBD 2, PSA 74.85, QED 0.59
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3cocn3)cc2)c1C
InChIKey: BQEPLLPCPMRGBT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Human Endothelin A receptor expressed in CHO Cells.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 395.44, ALogP 4.41, HBA 6, HBD 1, PSA 98.23, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C2\C(=O)Nc3ccc(C(=O)c4cccs4)cc32)cc1
InChIKey: FOLGHFINWYEFPE-BOPFTXTBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 409.49, ALogP 3.88, HBA 5, HBD 1, PSA 80.31, QED 0.52
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)NCCCCc1c[nH]cn1
InChIKey: NAEQBYFVDVLTHL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 327.84, ALogP 2.51, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: WNYJACXWJDHSMQ-MHZLTWQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.05, ALogP 3.73, HBA 4, HBD 1, PSA 55.89, QED 0.53
Compound (SMILES): O=C1Nc2ccc(C(O)c3cccs3)cc2/C1=C/c1ccc[nH]1
InChIKey: DFKYHHCMFRBWRU-UVTDQMKNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 322.39, ALogP 3.65, HBA 3, HBD 3, PSA 65.12, QED 0.64
Compound (SMILES): CCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)CC1
InChIKey: GMHPVSLVHCCFRS-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 529.17, ALogP 6.15, HBA 4, HBD 4, PSA 76.63, QED 0.21
Compound (SMILES): CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1
InChIKey: DHPJTUMPCJVGTJ-LJQANCHMSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Concentration required to inhibit mouse interleukin-2 alpha receptor was determined by SPA assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 522.48, ALogP 2.9, HBA 5, HBD 3, PSA 131.63, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](OCC(=O)O)C1
InChIKey: CMJHWUKNQLPVPV-SFYZADRCSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory concentration against Type V Adenyl Cyclase enzyme
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 275.27, ALogP 0.38, HBA 7, HBD 2, PSA 116.15, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCCC2)cc1
InChIKey: QOJDPFZBMAHWTN-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 420.51, ALogP 4.36, HBA 5, HBD 1, PSA 75.8, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(SCCCO)s1
InChIKey: FDKRNXKCWQSXGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 253.37, ALogP 0.87, HBA 5, HBD 2, PSA 80.39, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: PJDHKNHRODMMJT-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.9, ALogP 2.5, HBA 4, HBD 1, PSA 64.09, QED 0.82
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2cnc(CC#N)c2)c2ccccc2)CC1
InChIKey: JYWFXOWFPAQUHZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 556.67, ALogP 5.32, HBA 8, HBD 0, PSA 117.53, QED 0.16
Compound (SMILES): CC1(C)CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: YRSVDSQRGBYVIY-GJZGRUSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme (ACE) isolated from rabbit lung extract using hippuryl-L-histidyl-L-leucine (HHL) as the substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.49, ALogP 1.89, HBA 4, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): CNC(Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: SUAWKRKLWANFFC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 354.41, ALogP 1.56, HBA 4, HBD 3, PSA 89.87, QED 0.76