lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)C1Cc2cccc(OC)c2C1
InChIKey: UJEXCOYXKFZVRX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 247.38, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CN1C2CCCC1C(C(=O)c1ccccc1)C(c1ccccc1)C2
InChIKey: IYBKEDHHRDRBQJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter in rat caudate putamen tissue using [3H]WIN-35428 radioligand.
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 319.45, ALogP 4.53, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): c1ccc(-c2ncc[nH]2)c(OCC2=NCCN2)c1
InChIKey: SCBRBOJPMMAMHQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 242.28, ALogP 1.46, HBA 4, HBD 2, PSA 62.3, QED 0.85
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(C)c2ccccc2)c1=O
InChIKey: YZWURRGBTOVYDU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.52, ALogP 2.37, HBA 7, HBD 3, PSA 114.93, QED 0.52
Compound (SMILES): c1ccc(-c2ccsc2)c(OCC2=NCCN2)c1
InChIKey: IVWFVGKPGDSCOS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 258.35, ALogP 2.8, HBA 4, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): Nc1cccnc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: HRDPYIFRAIOXAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Inhibitory activity against serotonin 5-hydroxytryptamine 1A receptor from mice.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 410.55, ALogP 2.61, HBA 7, HBD 2, PSA 87.38, QED 0.58
Compound (SMILES): c1ccc(-c2ccns2)c(OCC2=NCCN2)c1
InChIKey: YYCCOIONTNLQAS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 259.33, ALogP 2.19, HBA 5, HBD 1, PSA 46.51, QED 0.92
Compound (SMILES): c1ccc(-c2cc[nH]n2)c(OCC2=NCCN2)c1
InChIKey: YDKBQJBGZGYDNW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 242.28, ALogP 1.46, HBA 4, HBD 2, PSA 62.3, QED 0.85
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2n[nH]cc2c2nc(-c3ccco3)nn12
InChIKey: CSGAYPUTEQNSDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 218-283
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 394.78, ALogP 3.56, HBA 7, HBD 3, PSA 126.03, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: AXXIDQZJAQSNEN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 593.64, ALogP 3.41, HBA 9, HBD 2, PSA 160.42, QED 0.19
Compound (SMILES): Cc1c(C)c2ccc(NCc3ccccc3)cc2oc1=O
InChIKey: ZGGFUBONROMQTB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 279.34, ALogP 4.02, HBA 3, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): O=c1cc(O)c2ccc(OCc3ccccc3)cc2o1
InChIKey: FTPXRFMTZRSQSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 268.27, ALogP 3.08, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CC(C)OC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ULZRSAJWZRDSNK-NRFANRHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.54, ALogP 2.97, HBA 5, HBD 3, PSA 122.34, QED 0.28
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]1C(=O)O
InChIKey: VTVUYFFDQHWCTJ-WMIMKTLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPDPE as radioligand.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 680.25, ALogP 1.77, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: PNVIEMCZBRMSPB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPDPE as radioligand.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 414.59, ALogP 5.6, HBA 3, HBD 1, PSA 26.71, QED 0.59
Compound (SMILES): Oc1cccc(C(c2ccc(-c3ccccc3)cc2)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: LCSYHXZNEVCMEZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPDPE as radioligand.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 434.58, ALogP 5.97, HBA 3, HBD 1, PSA 26.71, QED 0.41
Compound (SMILES): Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
InChIKey: PWNMXPDKBYZCOO-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 461.47, ALogP 2.64, HBA 9, HBD 1, PSA 109.13, QED 0.63
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)CO)CC2)c1
InChIKey: MXUBWWVCAQOBKL-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 523.62, ALogP 0.68, HBA 6, HBD 4, PSA 156.89, QED 0.25
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C(C)C)c1
InChIKey: OBICCCFHLMVXDQ-MHZLTWQESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 979.49 nM (pChEMBL 6.010000228881836)
Descriptors: MW 619.85, ALogP 3.33, HBA 6, HBD 3, PSA 153.73, QED 0.26
Compound (SMILES): CNC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: NNWWDZVDNSRIDE-UPVQGACJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 309.74 nM (pChEMBL 6.510000228881836)
Descriptors: MW 521.64, ALogP 2, HBA 5, HBD 4, PSA 145.45, QED 0.26
Compound (SMILES): CCCCN1CCC(COC(=O)c2c[nH]c3ccccc23)CC1
InChIKey: DEWPDCSLWTYBEZ-UHFFFAOYSA-N
Target: Serotonin 4 (5-HT4) receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q6Q253
Assay: Compound was evaluated for its ability to inhibit the binding of 5-HT4 receptor radioligand [125I]SB 207710 to piglet hippocampal membrane
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 314.43, ALogP 3.84, HBA 3, HBD 1, PSA 45.33, QED 0.82
Compound (SMILES): CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCCCCCO)C(C)CC
InChIKey: ZRYOCERIMLPMPB-NQWQDRRASA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 586.82, ALogP 3.02, HBA 7, HBD 6, PSA 166.09, QED 0.13
Compound (SMILES): CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCCCCO)C(C)CC
InChIKey: JTMRUIJZKNZJRX-JCFUUELCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 572.79, ALogP 2.63, HBA 7, HBD 6, PSA 166.09, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCc3ccccc32)c1
InChIKey: WYWGVEORQFXDRM-SANMLTNESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 512.64, ALogP 3.99, HBA 4, HBD 3, PSA 116.35, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4cc(Br)c(Br)cc4Br)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: LZFKHGMOYUQWQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 1770-2327
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 731.2, ALogP 6.92, HBA 9, HBD 2, PSA 124.4, QED 0.17
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1cccc(C)c1
InChIKey: WPSYNFMKLRQHSU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 562.67, ALogP 3.81, HBA 7, HBD 2, PSA 117.28, QED 0.37
Compound (SMILES): c1cncc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: VARULOWOKPYQRB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 253.31, ALogP 2.13, HBA 4, HBD 1, PSA 46.51, QED 0.91
Compound (SMILES): Cc1ccoc1-c1ccccc1OCC1=NCCN1
InChIKey: RKVMBHNDKVMNKU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 256.3, ALogP 2.64, HBA 4, HBD 1, PSA 46.76, QED 0.91
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O
InChIKey: JNLNHVAIDUTDDC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 407.48, ALogP 1.2, HBA 8, HBD 3, PSA 127.82, QED 0.51
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(C)(C)c2ccccc2)c1=O
InChIKey: YTDWOXUEZRXCIH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.54, ALogP 2.54, HBA 7, HBD 3, PSA 114.93, QED 0.5
Compound (SMILES): CCCN(CCCF)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: GKMPOKJUCTTXEA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 295.4, ALogP 3.24, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CC(=O)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: DJQUTQXEFRSBMV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.44, ALogP 2.59, HBA 5, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): O=c1ccc2cc(OCc3ccccc3)c(O)cc2o1
InChIKey: JOCRMPHWNXBIOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 268.27, ALogP 3.08, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CC(C)OC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: SHSFKTFXOCOVTL-SANMLTNESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 23.01 nM (pChEMBL 7.639999866485596)
Descriptors: MW 550.68, ALogP 3.2, HBA 6, HBD 3, PSA 142.65, QED 0.21
Compound (SMILES): c1ccc(-c2ccoc2)c(OCC2=NCCN2)c1
InChIKey: JJNCVWTXKJXARP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 242.28, ALogP 2.33, HBA 4, HBD 1, PSA 46.76, QED 0.89
Compound (SMILES): c1c[nH]c(-c2ccccc2OCC2=NCCN2)c1
InChIKey: QLXHLSBDLHEIEV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 241.29, ALogP 2.06, HBA 3, HBD 2, PSA 49.41, QED 0.86
Compound (SMILES): c1ccc(-c2nccs2)c(OCC2=NCCN2)c1
InChIKey: WQQMEKYYFTXIEE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 259.33, ALogP 2.19, HBA 5, HBD 1, PSA 46.51, QED 0.92
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O
InChIKey: OYGPPOOTDFYCCI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 442.47, ALogP 2.36, HBA 7, HBD 3, PSA 114.93, QED 0.49
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)cc3)C1C2
InChIKey: YORGMIJPUNVMJR-YBFXNURJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 367.88, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCCCN1CCC(COC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: HATXPTCDDBRERG-UHFFFAOYSA-N
Target: Serotonin 4 (5-HT4) receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q6Q253
Assay: Compound was evaluated for its ability to inhibit the binding of 5-HT4 receptor radioligand [125I]SB 207710 to piglet hippocampal membrane
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 370.49, ALogP 4.09, HBA 5, HBD 0, PSA 43.7, QED 0.72
Compound (SMILES): COc1ccc(/C=C2/C(=O)CC3(c4cccc(O)c4)CCN(C)C2C3)cc1
InChIKey: ABVYYLMONIBFMA-UDWIEESQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 363.46, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c1
InChIKey: IAGDKMMVEZAZLT-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.64, ALogP 3.04, HBA 4, HBD 3, PSA 116.35, QED 0.43
Compound (SMILES): O=c1ccc2ccc(CNc3ccccc3)cc2o1
InChIKey: RNBGTWVGLRVGEY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 251.28, ALogP 3.41, HBA 3, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): CCOC(=O)CCNC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)CC)C(C)CC
InChIKey: WHXVDJWSDYFSQV-JDIRNYGHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 600.8, ALogP 2.81, HBA 8, HBD 5, PSA 172.16, QED 0.15
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)c1
InChIKey: SKPPMQNXDZMEAM-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 209.89 nM (pChEMBL 6.679999828338623)
Descriptors: MW 466.56, ALogP 1.87, HBA 5, HBD 3, PSA 125.58, QED 0.36
Compound (SMILES): c1csc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: NDNJRVYHFSNFBJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 258.35, ALogP 2.8, HBA 4, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): O=c1ccc2ccc(COc3ccccc3)cc2o1
InChIKey: XHVFPHBAWNGYKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 252.27, ALogP 3.37, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: ZOFURDRBEHSXQP-INIZCTEOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 46025.66 nM (pChEMBL 4.340000152587891)
Descriptors: MW 374.47, ALogP 0.91, HBA 4, HBD 4, PSA 125.14, QED 0.42
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2oc1=O
InChIKey: LDMBQQOMIBXVPL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 348.32, ALogP 5.01, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIKey: HEMMOZDTACJPMR-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 26001.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 486.68, ALogP 3.98, HBA 4, HBD 4, PSA 125.14, QED 0.3
Compound (SMILES): Cn1nccc1-c1ccccc1OCC1=NCCN1
InChIKey: OORBCPFAQRRXTM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 256.31, ALogP 1.47, HBA 5, HBD 1, PSA 51.44, QED 0.9
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/C3CC3)C1C2
InChIKey: HSBXJWCCDJBVER-CXUHLZMHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 297.4, ALogP 3.03, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CCC(C)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)O
InChIKey: YFYJTMYWPJCXPG-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501.67, ALogP 2.82, HBA 6, HBD 5, PSA 154.06, QED 0.28
Compound (SMILES): CC(C)=CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: FKTKRJGYATWTBW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 85-140
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.9, ALogP 5, HBA 8, HBD 2, PSA 115.17, QED 0.36
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CC[C@@H]3CCCC[C@H]32)c1
InChIKey: VWTGJWIWWWDTKN-OUIFVKKZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 504.66, ALogP 3.8, HBA 4, HBD 3, PSA 116.35, QED 0.34
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(F)c(O)c3)cc2oc1=O
InChIKey: PBXUIQLNVWHWPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 314.31, ALogP 3.83, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: DYVVYNBTJZDSBC-IBGZPJMESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.48, ALogP 2.19, HBA 5, HBD 3, PSA 122.34, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCOCC2)cc1
InChIKey: SNFZMGVRIRZHBI-IBGZPJMESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 709.58 nM (pChEMBL 6.150000095367432)
Descriptors: MW 430.53, ALogP 1.03, HBA 5, HBD 3, PSA 125.58, QED 0.45
Compound (SMILES): CCOC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(C)CC
InChIKey: CLNVJQAYQULTSY-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 529.72, ALogP 3.3, HBA 7, HBD 4, PSA 143.06, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)cc1
InChIKey: COQSTSHBKJCQJR-NRFANRHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 442.59, ALogP 2.43, HBA 4, HBD 3, PSA 116.35, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCC2)cc1
InChIKey: UMVFELAMFJYVHP-IBGZPJMESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 414.53, ALogP 1.79, HBA 4, HBD 3, PSA 116.35, QED 0.47
Compound (SMILES): CCCN(CC)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: HQRJDVRCEULSCC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 263.38, ALogP 2.9, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CC=C(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: AISZDPKOHKVRLJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 850-1230
Measurement: Ki = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 458.48, ALogP 4.35, HBA 9, HBD 2, PSA 124.4, QED 0.36
Compound (SMILES): Cc1ccc(-c2ccccc2OCC2=NCCN2)s1
InChIKey: OFXJYEGXFRBSGZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 272.37, ALogP 3.1, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(I)c3)C1C2
InChIKey: JTZKNEJWQJLWTH-YBFXNURJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 459.33, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): Cc1c(C)c2cc(O)c(OCc3ccccc3)cc2oc1=O
InChIKey: ANQNIWQPMNBAFV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 296.32, ALogP 3.69, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): Cc1c(C)c2ccc(/C=C/c3ccccc3)cc2oc1=O
InChIKey: CVFQYCCSOXEOLC-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 276.33, ALogP 4.58, HBA 2, HBD 0, PSA 30.21, QED 0.51
Compound (SMILES): COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
InChIKey: YKJYKKNCCRKFSL-RDBSUJKOSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 265.31, ALogP 0.5, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: WWJQYDAINIQCOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 392.44, ALogP 4.06, HBA 4, HBD 1, PSA 62.4, QED 0.52
Compound (SMILES): CCCN(CCc1ccc(OC)c(OC)c1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: PMEYCKNESWKUMY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.53, ALogP 4.14, HBA 5, HBD 0, PSA 40.16, QED 0.6
Compound (SMILES): CCCN(CCc1ccc(OC)cc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: LVJNVXHDJDZJGN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 369.51, ALogP 4.13, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): CC(C)OC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: QANKSDVNEIMBIU-AHWVRZQESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 550.68, ALogP 3.2, HBA 6, HBD 3, PSA 142.65, QED 0.21
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1[C@@H](NC(C)=O)CC2
InChIKey: PRGILOMAMBLWNG-HNNXBMFYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.42, ALogP 2.57, HBA 6, HBD 2, PSA 94.09, QED 0.84
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(O)cc12
InChIKey: CWMOGUBWVJQDSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1B receptor
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 260.38, ALogP 3.54, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: YQRJJFOVHJALDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.45, ALogP 4.63, HBA 2, HBD 1, PSA 28.26, QED 0.65
Compound (SMILES): CN(C)CCc1cccnc1
InChIKey: DZOSVKUXMNMXTK-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 150.22, ALogP 1.19, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: RCMQHQAAIDPTGY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 592.65, ALogP 3.12, HBA 8, HBD 3, PSA 177.21, QED 0.16
Compound (SMILES): c1coc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: MXSYQDRTCADVLB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 242.28, ALogP 2.33, HBA 4, HBD 1, PSA 46.76, QED 0.89
Compound (SMILES): c1ccc(-c2ccncn2)c(OCC2=NCCN2)c1
InChIKey: XETSZHAOODKPNL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP 1.52, HBA 5, HBD 1, PSA 59.4, QED 0.9
Compound (SMILES): c1ccc(-c2cnccn2)c(OCC2=NCCN2)c1
InChIKey: IJLWJFGTCGYKBI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 254.29, ALogP 1.52, HBA 5, HBD 1, PSA 59.4, QED 0.9
Compound (SMILES): c1cnc(-c2ccccc2OCC2=NCCN2)nc1
InChIKey: QFTZHTMOMYVJRT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP 1.52, HBA 5, HBD 1, PSA 59.4, QED 0.9
Compound (SMILES): CCCN(CCc1ccc(Br)cc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: VDMXQMKKYAQTLW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.38, ALogP 4.89, HBA 3, HBD 0, PSA 21.7, QED 0.61
Compound (SMILES): CCCN(CCc1cccc(F)c1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: NXLPPGJOKAJXLI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.47, ALogP 4.26, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): NCCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: GUJBOPKUKWHUKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 308.28, ALogP 1.9, HBA 4, HBD 2, PSA 85.18, QED 0.67
Compound (SMILES): Cc1ccnc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F
InChIKey: ZRFQFOOQGLYZEY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 466.85, ALogP 2.65, HBA 7, HBD 2, PSA 101.8, QED 0.53
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NXVHWZWNOYBQDB-DEOSSOPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): O=c1oc2cc(OCc3ccccc3)ccc2c2c1CCC2
InChIKey: XQVDQBUDJDSCEP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 292.33, ALogP 3.86, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): COC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: JJLGAHCDPYFKAX-AYCKEJKLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 536.65, ALogP 2.81, HBA 6, HBD 3, PSA 142.65, QED 0.23
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VXCUALOQISCVQB-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: WDOCBIHNYYQINH-UHFFFAOYSA-N
Target: Dihydropteroate synthetase, putative (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: A0A113T0T6
Assay: Inhibitory activity against dihydropteroic acid synthase (SYN) from Plasmodium berghei
Measurement: IC50 = 33260 nM (pChEMBL 4.480000019073486)
Descriptors: MW 290.34, ALogP 2.06, HBA 4, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@@H](O)[C@@H]1C(=O)O
InChIKey: LGSORWLWDBCUMM-NTAGLIMJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Metabotropic glutamate receptor 2 agonist activity against forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 175.14, ALogP -1.91, HBA 4, HBD 4, PSA 120.85, QED 0.4
Compound (SMILES): N[C@@H](C(=O)O)[C@@H]1[C@H](O)[C@H]1C(=O)O
InChIKey: LGSORWLWDBCUMM-XHGCLVTGSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Metabotropic glutamate receptor 8 agonist activity against forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.14, ALogP -1.91, HBA 4, HBD 4, PSA 120.85, QED 0.4
Compound (SMILES): CC(=O)N1CCCC(COc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)C1
InChIKey: NSVGIITTZNEHBU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in rat liver
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 491.59, ALogP 4.09, HBA 5, HBD 0, PSA 79.39, QED 0.63
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc1
InChIKey: VTDRFBDVHAQBEB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in rat liver.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 451.52, ALogP 3.35, HBA 5, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccncc3)nc(N)c12
InChIKey: DHXPNPRVYGCMJC-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at adenosine A2A receptor in rat striatal membrane preparations using [3H]CGS-21680 at a 30 uM
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 343.43, ALogP 4.3, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2)cc1
InChIKey: MMURVNDSFNJHAM-OWOJBTEDSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of His6x-tagged PRMT1-mediated arginine methylation expressed in Escherichia coli BL21 (DE3) using H4(1-11) and [14C]-SAM by scintillation counting
Measurement: Ki = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 264.33, ALogP 2.43, HBA 2, HBD 4, PSA 99.74, QED 0.39
Compound (SMILES): Cn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX
Measurement: Ki = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 166.14, ALogP -1.05, HBA 4, HBD 2, PSA 83.54, QED 0.52
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3C[C@H](C)O[C@@H](C)C3)c3ccccc23)cc1
InChIKey: VZZXGCGHBAJFIX-ZEQRLZLVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Tested for inhibition of Tumor necrosis factor, alpha in human whole blood
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 555.72, ALogP 6.76, HBA 6, HBD 2, PSA 80.65, QED 0.26
Compound (SMILES): CC(C)(CO)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2)n1
InChIKey: YXXYKDWUAWKVIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tm against human Mitogen-activated protein kinase p38 alpha (fluorescence exchange curve)
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 529.64, ALogP 4.65, HBA 7, HBD 3, PSA 100.88, QED 0.29
Compound (SMILES): CCC1=CC2Cc3nc4cc(F)ccc4c(N)c3C(C1)C2
InChIKey: XDJOJDHEYDJBLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) in human serum
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 282.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: IJVMOGKBEVRBPP-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Metabotropic glutamate receptor 2 agonist activity against forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.18, ALogP 0.17, HBA 4, HBD 4, PSA 137.92, QED 0.59
Compound (SMILES): COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cn1
InChIKey: OBWCIXSXYKHZQK-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Tested for inhibition of Tumor necrosis factor, alpha in human whole blood
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 544.66, ALogP 5.08, HBA 8, HBD 2, PSA 102.77, QED 0.32
Compound (SMILES): CC1=CC2Cc3nc4cc(F)cc(F)c4c(N)c3C(C1)C2
InChIKey: NKJPXDDMWQSODY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) in human serum
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 286.32, ALogP 4.09, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@@H](CC(=O)O)[C@@H]1C(=O)O
InChIKey: PQFJICGWSAKMIG-JSTMLOLSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Metabotropic glutamate receptor 2 agonist activity against forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 217.18, ALogP -1.18, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: YUQFGZOLGFQMFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.51, ALogP 5, HBA 4, HBD 0, PSA 24.3, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: UMUCSJYFZZHPKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 424.55, ALogP 4.87, HBA 5, HBD 0, PSA 33.53, QED 0.44
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2
InChIKey: QTPHSDHUHXUYFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE
Measurement: IC50 = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 298.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CCC1=CC2Cc3nc4ccc(Cl)cc4c(N)c3C(C1)C2
InChIKey: RROMZQOFYWOWAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) in human serum
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 298.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CCC1=CC2Cc3nc4cccc(Cl)c4c(N)c3C(C1)C2
InChIKey: CCZAEYNRTVFBFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) in human serum
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 298.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)NCc4ccccc43)CC2)cc1
InChIKey: ARYCLQZCSNCCEN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in rat liver.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 450.54, ALogP 2.93, HBA 4, HBD 2, PSA 90.98, QED 0.63
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)CC1
InChIKey: UQJLIMBRSSQCGI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in rat liver
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 477.56, ALogP 3.84, HBA 5, HBD 0, PSA 79.39, QED 0.67
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: VVXPDQWPTOGEHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 428.97, ALogP 5.51, HBA 4, HBD 0, PSA 24.3, QED 0.42
Compound (SMILES): Clc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: ZOCYJFUKHOSYAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.97, ALogP 5.51, HBA 4, HBD 0, PSA 24.3, QED 0.42
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2
InChIKey: UKCBMHDZLYYTMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins before substrate addition by Ellman method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCn3ccnc3)c3ccccc23)cc1
InChIKey: FJPAWJIHSPCJMR-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Tested for inhibition of Tumor necrosis factor, alpha in human whole blood
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.63, ALogP 6.55, HBA 6, HBD 2, PSA 86, QED 0.26
Compound (SMILES): CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: OMSWREDBGOSTLF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Antagonist activity at beta2 adrenergic receptor in isolated rat stomach fundus
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 237.34, ALogP 1.99, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): COc1cccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1
InChIKey: AZHSETOUVUIVCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 2341 nM (pChEMBL 5.630000114440918)
Descriptors: MW 424.55, ALogP 4.87, HBA 5, HBD 0, PSA 33.53, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: JFBBVXDQTARMEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 2A receptor of rat cerebral cortex using [3H]ketanserin as radioligand
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 424.55, ALogP 4.87, HBA 5, HBD 0, PSA 33.53, QED 0.44