lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: WZCKXDQMLDDARA-QNGOZBTKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 398.42, ALogP 4.23, HBA 4, HBD 1, PSA 79.2, QED 0.65
Compound (SMILES): O=C(c1ccco1)N1N=C(c2ccc3nccnc3c2)CC1c1ccccc1
InChIKey: MSBVKZAFTAJHRB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.4, ALogP 4.21, HBA 5, HBD 0, PSA 71.59, QED 0.54
Compound (SMILES): O=C(NCc1cccnc1Cl)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: RJLVNBBRFOUABG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 408.77, ALogP 4.02, HBA 5, HBD 1, PSA 77, QED 0.65
Compound (SMILES): O=C(NCc1cccnc1N1CCOCC1)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: RNUQEWXMJUEUKA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.43, ALogP 3.2, HBA 7, HBD 1, PSA 89.47, QED 0.61
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CC2
InChIKey: QJOMTUGNMKUBCP-LGMDPLHJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta after 30 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.48, ALogP 3.05, HBA 3, HBD 2, PSA 68.44, QED 0.76
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCOCC1)CC2
InChIKey: FPYCSQMCBIGNHK-LGMDPLHJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta after 30 mins by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.48, ALogP 2.29, HBA 4, HBD 2, PSA 77.67, QED 0.74
Compound (SMILES): COc1cc2ncnc(N(C)c3cccc(NC(=O)Nc4ccccc4)c3)c2cc1OC
InChIKey: NHGWKIFJSLMJHP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 5.06, HBA 6, HBD 2, PSA 88.61, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(N(C)c3ncnc4cc(OC)c(OC)cc34)c2)cc1
InChIKey: JPKNIMGTMYNOQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 5.07, HBA 7, HBD 2, PSA 97.84, QED 0.4
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ccc5c(n4)CCCC5)CC3)n(N)c(=O)c2c1C
InChIKey: YURHTDCTHANLFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 484.7, ALogP 3.37, HBA 9, HBD 1, PSA 80.28, QED 0.25
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4nc5ccccc5s4)CC3)n(N)c(=O)c2c1C
InChIKey: YZHWETPHARDZQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 486.69, ALogP 3.7, HBA 10, HBD 1, PSA 80.28, QED 0.19
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CC(O)CC2
InChIKey: ZNOMCTSKVJJIMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 448.57, ALogP 1.5, HBA 8, HBD 2, PSA 100.51, QED 0.44
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(CCCCN4CCN(c5ccc6ccccc6n5)CC4)n(N)c(=O)c23)C1
InChIKey: MLNBDGCWHJVZAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 531.69, ALogP 2.77, HBA 9, HBD 1, PSA 100.59, QED 0.3
Compound (SMILES): Cc1cccc(S(=O)(=O)c2n[nH]c3ccc(N4CCN(C)CC4)cc23)c1
InChIKey: HEZHVAQOQZFYKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 370.48, ALogP 2.46, HBA 5, HBD 1, PSA 69.3, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)c2n[nH]c3ccc(N4CCN(C)CC4)cc23)cc1
InChIKey: DAXBNFVWZYVXTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 370.48, ALogP 2.46, HBA 5, HBD 1, PSA 69.3, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)Nc3n[nH]cc3C2c2cccs2)cc1
InChIKey: RUTBPHQNXTXXQF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.45, ALogP 3.95, HBA 5, HBD 3, PSA 79.04, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2cccs2)c2c[nH]nc2N1
InChIKey: SNSUWROLNSMLDF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.42, ALogP 3.85, HBA 6, HBD 3, PSA 112.95, QED 0.47
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(Br)c1OC(C)=O
InChIKey: LIBNCYVOXVLERR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 590.56, ALogP 5.79, HBA 6, HBD 1, PSA 90.93, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=O)Cc1cc(Cl)c(O)c(Cl)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: QGNTYSFKRYRJPG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 508.49, ALogP 6.1, HBA 4, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=O)Cc1cc(Br)c(O)c(Br)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: NQJNADGOWUASQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 597.39, ALogP 6.32, HBA 4, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: DNKYHHFCPXKFIY-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.81, ALogP 2.89, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): O=C(O)[C@]12C[C@H]1CN(C1CC[C@]3(Cc4ccccc4Cc4ccccc43)C1)C2
InChIKey: GPWMNUXSJDSCAV-NZICPMOKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: CXDSZAINFKAKPN-AKRCKQFNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 3.64, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CC2
InChIKey: WUWVRXPSSGTMJL-CJMVGXJBSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta after 30 mins by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.5, ALogP 1.65, HBA 5, HBD 3, PSA 97.9, QED 0.6
Compound (SMILES): CCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O
InChIKey: DIWNHTDZEZGKJK-JXAWBTAJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta after 30 mins by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.52, ALogP 3.69, HBA 3, HBD 2, PSA 68.44, QED 0.7
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4nc5ccccc5nc4-c4ccccc4)CC3)n(N)c(=O)c2c1C
InChIKey: MPEGWVZSANJAMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 557.75, ALogP 4.7, HBA 10, HBD 1, PSA 93.17, QED 0.13
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c1CCCC2
InChIKey: OHXKHPFEXVDLQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 417.56, ALogP 3.34, HBA 5, HBD 1, PSA 65.12, QED 0.62
Compound (SMILES): Cc1cc(N2CCN(CCCCc3nc4c(c(=O)n3N)CCCC4)CC2)nc2ccccc12
InChIKey: QZHACJCMCCGZRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 446.6, ALogP 2.84, HBA 7, HBD 1, PSA 80.28, QED 0.46
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccs4)c3c2)CC1
InChIKey: DALKVJHTYVRNFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 362.48, ALogP 2.21, HBA 6, HBD 1, PSA 69.3, QED 0.77
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: DUVGAHFDIBSNHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.34, ALogP 3.45, HBA 5, HBD 1, PSA 69.3, QED 0.7
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2cccs2)c2c[nH]nc2N1
InChIKey: HWNSKMMGRGNPRR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.42, ALogP 4.96, HBA 4, HBD 3, PSA 69.81, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)Nc3n[nH]cc3C2c2ccco2)cc1
InChIKey: GXWQAOQGNBGAJM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 350.38, ALogP 3.48, HBA 5, HBD 3, PSA 92.18, QED 0.67
Compound (SMILES): CCc1ccsc1-c1cnc(N)c(N2CCC(C(=O)O)CC2)n1
InChIKey: SXVAXEOOBRDRSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 autophosphorylation after 2 hrs by DELFIA assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 332.43, ALogP 2.65, HBA 6, HBD 2, PSA 92.34, QED 0.89
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2ccncc2)nn1Cc1ccccc1
InChIKey: CIPQSILBAUCAIX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2a receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 430.47, ALogP 4.22, HBA 7, HBD 0, PSA 77.97, QED 0.42
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: HCXAXBVRXVUNOK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as increase of capsaicin-induced calcium uptake
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 327.42, ALogP 3.56, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)cc(Br)c1O
InChIKey: XIBYUVJEQABGON-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 406.32, ALogP 4.32, HBA 3, HBD 2, PSA 58.56, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=O)Cc1cc(Br)cc(Br)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: UEVYLKMRTULOCL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 581.39, ALogP 6.62, HBA 3, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1N
InChIKey: ZXNYBAIWTNFPPY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as increase of capsaicin-induced calcium uptake
Measurement: EC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.64, ALogP 4.68, HBA 5, HBD 2, PSA 90.65, QED 0.41
Compound (SMILES): O=C(O)CC1CN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SECVFAJWTWEYDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.49, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): O=C(O)C=C1CN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: GIZCWMURBFLMON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.47, ALogP 3.95, HBA 2, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: QOCBWLXZAWZBSS-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 394.39, ALogP -0.83, HBA 9, HBD 4, PSA 148.41, QED 0.41
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: LILSTRSJSINJSR-STZFKDTASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 393.4, ALogP 4.09, HBA 4, HBD 1, PSA 93.76, QED 0.68
Compound (SMILES): O=C(O)c1ccc(/C=C2\C(=O)N(c3ccc(OC(F)(F)F)cc3)N=C2c2ccccc2)cc1
InChIKey: CODVAOCBWRTXOE-ZHZULCJRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis
Measurement: IC50 = 98800 nM (pChEMBL 4)
Descriptors: MW 452.39, ALogP 5.12, HBA 4, HBD 1, PSA 79.2, QED 0.55
Compound (SMILES): CCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: KEHHITQKYDEZMU-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 309.41, ALogP 4.63, HBA 4, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCOCC1)CCC2
InChIKey: GRDPLDYSIKQSRC-JXAWBTAJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta after 30 mins by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.5, ALogP 2.68, HBA 4, HBD 2, PSA 77.67, QED 0.72
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CCC2
InChIKey: MCTXSDCWFQAGFS-UEXNTNOUSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta after 30 mins by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.53, ALogP 2.04, HBA 5, HBD 3, PSA 97.9, QED 0.58
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4nc5ccccc5c5ccccc45)CC3)n(N)c(=O)c2c1C
InChIKey: IQKPITCNSNNYNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 530.72, ALogP 4.79, HBA 9, HBD 1, PSA 80.28, QED 0.11
Compound (SMILES): Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2sc3c(c2c1=O)CCCC3
InChIKey: JIWMRJSKGUAANW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 506.7, ALogP 3.9, HBA 9, HBD 1, PSA 80.28, QED 0.18
Compound (SMILES): Cc1cc2ccccc2nc1N1CCN(CCCCc2nc3c(c(=O)n2N)CCCC3)CC1
InChIKey: LZVLTVPNYIRFTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 446.6, ALogP 2.84, HBA 7, HBD 1, PSA 80.28, QED 0.46
Compound (SMILES): Cc1c(N2CCN(CCCCc3nc4c(c(=O)n3N)CCCC4)CC2)nc2ccccc2c1C
InChIKey: ZRMKLDGEAIPBEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 460.63, ALogP 3.15, HBA 7, HBD 1, PSA 80.28, QED 0.45
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)CC1
InChIKey: OQGLQARWXJXSKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.51, ALogP 3.3, HBA 5, HBD 1, PSA 69.3, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(N3CCNCC3)cc12
InChIKey: FYOVZCDHYOEKDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.48, ALogP 2.96, HBA 5, HBD 2, PSA 78.09, QED 0.56
Compound (SMILES): CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccco2)c2c[nH]nc2N1
InChIKey: MBHCWTPQCSOHRB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.35, ALogP 3.38, HBA 6, HBD 3, PSA 126.09, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccco2)c2c[nH]nc2N1
InChIKey: DZCKNCZNJZYEDO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.35, ALogP 4.49, HBA 4, HBD 3, PSA 82.95, QED 0.62
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2cccnc2)nn1Cc1ccccc1
InChIKey: YQSXASIKWPYYFD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2a receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 805.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 430.47, ALogP 4.22, HBA 7, HBD 0, PSA 77.97, QED 0.42
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)cc(I)c1O
InChIKey: LPMQHXZYYIFTOJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 453.32, ALogP 4.16, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)c(Cl)cc1O
InChIKey: JPAGTMSNENMGOF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as increase of capsaicin-induced calcium uptake
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 361.87, ALogP 4.21, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(Cl)c1N
InChIKey: LXGRSCZTJAXIPR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 4.09 nM (pChEMBL 8.390000343322754)
Descriptors: MW 503.08, ALogP 5.34, HBA 5, HBD 2, PSA 90.65, QED 0.36
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3)[nH]c2cc(=O)n1Cc1cccnc1
InChIKey: ISLQXEIRVZXLJA-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 332.36, ALogP 2.23, HBA 5, HBD 1, PSA 72.68, QED 0.63
Compound (SMILES): O=C(O)C1=CCCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: DADRXTGBZRBZMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.47, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(O)C1=CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: NYWUAMYWDNANQG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(O)c1ccc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2c2ccccc2)cc1
InChIKey: WZNUTIQLBDPXDT-MOSHPQCFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 402.84, ALogP 4.87, HBA 3, HBD 1, PSA 69.97, QED 0.63
Compound (SMILES): CCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: MYWSIEBUDMCSKZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.44, ALogP 5.02, HBA 4, HBD 1, PSA 39.08, QED 0.66
Compound (SMILES): CCCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: SRCISEGAWUDSBD-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.47, ALogP 5.41, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): CCN(CC)CCN1CCCCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O
InChIKey: BMWHAGVKNLRXNW-CYVLTUHYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta after 30 mins by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.55, ALogP 4.08, HBA 3, HBD 2, PSA 68.44, QED 0.67
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC
InChIKey: DHQJQTUHXYIGKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.44, ALogP 5.08, HBA 6, HBD 2, PSA 94.6, QED 0.45
Compound (SMILES): CN1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: ISTAMDOKBVHVBX-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 304.4, ALogP 3.05, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ccc5ccccc5n4)CC3)[nH]c(=O)c2c1C
InChIKey: DWCWRMNZCYONIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 465.65, ALogP 4.45, HBA 7, HBD 1, PSA 65.12, QED 0.26
Compound (SMILES): O=c1[nH]c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2sc3c(c12)CCCC3
InChIKey: LLZLRXCVMYYKBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 491.69, ALogP 4.72, HBA 7, HBD 1, PSA 65.12, QED 0.24
Compound (SMILES): Nn1c(CCCCN2CCN(c3nc4ccccc4c4c3CCC4)CC2)nc2c(c1=O)CCCC2
InChIKey: VTHVGLORMDHGGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 472.64, ALogP 3.02, HBA 7, HBD 1, PSA 80.28, QED 0.44
Compound (SMILES): Nn1c(CCCCN2CCN(c3nc4ccccc4c4c3CCCC4)CC2)nc2c(c1=O)CCCC2
InChIKey: WOXCQSXEHWXACS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 486.66, ALogP 3.41, HBA 7, HBD 1, PSA 80.28, QED 0.42
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)C(c2ccco2)c2c[nH]nc2N1
InChIKey: ZZTSAHARMUYSDZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 372.79, ALogP 4.27, HBA 4, HBD 3, PSA 82.95, QED 0.64
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccco2)c2c[nH]nc2N1
InChIKey: IOPCCXFRUVDLQU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 338.34, ALogP 3.61, HBA 4, HBD 3, PSA 82.95, QED 0.68
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2cc(F)c(O)c(F)c2)cc1)c1ccccc1
InChIKey: PZCABSFOELENFR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibition of Fischer-344 rat kidney AK1A1
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 404.39, ALogP 3.72, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): Cc1nn(C(C)c2ccccc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIKey: YSNYZLUBXDTXPJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells after 180 mins
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 395.47, ALogP 4.33, HBA 6, HBD 0, PSA 65.08, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=O)Cc1cc(Cl)c(N)c(Cl)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: ZXWGYCFEIJYOBG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 507.5, ALogP 5.98, HBA 4, HBD 2, PSA 81.42, QED 0.34
Compound (SMILES): O=C(O)C1CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: UFCXUUIZIMGORH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 377.48, ALogP 4.62, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): O=C(O)C1(F)CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: DBFNYFZBHMQFLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.47, ALogP 4.71, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): O=C(O)c1ccc(/C=C2\C(=O)N(c3ccc(F)cc3)N=C2c2ccccc2)cc1
InChIKey: ORQDYVINJXCMJR-ZHZULCJRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.38, ALogP 4.36, HBA 3, HBD 1, PSA 69.97, QED 0.68
Compound (SMILES): O=C(O)c1ccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2c2ccccc2)cc1
InChIKey: YZVRXPHVOKGNEW-MOSHPQCFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 413.39, ALogP 4.13, HBA 5, HBD 1, PSA 113.11, QED 0.38
Compound (SMILES): CCOCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: XFQYVUGUBOVZLY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  8070 nM (pChEMBL 5.0929999351501465)
Descriptors: MW 353.47, ALogP 4.64, HBA 5, HBD 1, PSA 48.31, QED 0.57
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(O)c2)s1
InChIKey: VETQKQFENSPXGU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(-c2cccc(O)c2)s1
InChIKey: UXVSAGLBWRHSHA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccccc4)c3)c2cc1OC
InChIKey: XMINJNABOBQTEQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.44, ALogP 5.08, HBA 6, HBD 2, PSA 94.6, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)cc1
InChIKey: MRACQFYZGWSBCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.46, ALogP 5.09, HBA 7, HBD 2, PSA 103.83, QED 0.41
Compound (SMILES): Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccccc2c1=O
InChIKey: HLMKBCUKQMBYDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 446.58, ALogP 2.96, HBA 8, HBD 1, PSA 80.28, QED 0.21
Compound (SMILES): Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: OJNSMLDRVFFVJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 450.61, ALogP 2.69, HBA 8, HBD 1, PSA 80.28, QED 0.27
Compound (SMILES): Nn1c(CCCCN2CCN(c3nc4ccccc4cc3O)CC2)nc2c(c1=O)CCCC2
InChIKey: DQFJTXJCMDYWKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 448.57, ALogP 2.23, HBA 8, HBD 2, PSA 100.51, QED 0.44
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4cc(O)ccc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: QCJPMOOSRAYGGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 448.57, ALogP 2.23, HBA 8, HBD 2, PSA 100.51, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: ZAEVANXDHBMHPF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 4.21, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3C2c2ccco2)cc1
InChIKey: BARXEXSWTASXNE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 400.44, ALogP 4.57, HBA 6, HBD 2, PSA 81.32, QED 0.52
Compound (SMILES): CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccco2)n2c(nc3ccccc32)N1
InChIKey: OEKPLWPNYNEVON-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 20850 nM (pChEMBL 4.679999828338623)
Descriptors: MW 415.41, ALogP 4.47, HBA 7, HBD 2, PSA 115.23, QED 0.38
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(F)c(O)c(F)c3)cc2)cc1
InChIKey: NGIJPEVBGICFFB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibition of Fischer-344 rat kidney AK1A1
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 434.42, ALogP 3.73, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): CCNC(=O)Nc1ccc(S(=O)(=O)Nc2cc(F)c(O)c(F)c2)cc1
InChIKey: RJUBFOQLBWMFNX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibition of Fischer-344 rat kidney AK1A1
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 371.37, ALogP 2.61, HBA 4, HBD 4, PSA 107.53, QED 0.61
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)cc(Cl)c1OC(C)=O
InChIKey: MDTKFBAQRAAEGA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 403.91, ALogP 4.43, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=O)Cc1cc(Br)c(N)c(Br)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: RPJVAQLXHXMPQL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 596.4, ALogP 6.2, HBA 4, HBD 2, PSA 81.42, QED 0.28
Compound (SMILES): O=C(O)[C@@H]1CCCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: IQNSUCJNGFOYPQ-JNDNBTNTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 377.48, ALogP 4.62, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): O=C(O)C1CN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: IRGGYSVFJCBILG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.84, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LHWNEDABKKCTIO-XUYIYWCOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 357.41, ALogP -0.16, HBA 6, HBD 5, PSA 106.34, QED 0.29
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2ccc(Cl)cc2)c1
InChIKey: JDRSQGJWTVRNGM-LPHOPBHVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 44850 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): O=C(c1ccc(-c2cccc(O)c2)s1)c1ccccc1O
InChIKey: RRJRFGJBLMAAPZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: GVAFFKSSHRQPTB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccccc2O)s1
InChIKey: AKNMJOUDCVPYQV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cc([N+](=O)[O-])ccc2c1=O
InChIKey: WCGCGRZZPCFDSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 491.58, ALogP 2.87, HBA 10, HBD 1, PSA 123.42, QED 0.1
Compound (SMILES): Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cccnc2c1=O
InChIKey: SPBSBKPLXWUEGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 447.57, ALogP 2.36, HBA 9, HBD 1, PSA 93.17, QED 0.21
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccc(O)cc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: UGLUCZYCHYWOCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 448.57, ALogP 2.23, HBA 8, HBD 2, PSA 100.51, QED 0.44
Compound (SMILES): Nn1c(CN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: HGUUKRWUSHWXTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 390.49, ALogP 1.71, HBA 7, HBD 1, PSA 80.28, QED 0.69
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccco2)n2c(nc3ccccc32)N1
InChIKey: DYZDFOVDEVYGGO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.41, ALogP 5.58, HBA 5, HBD 2, PSA 72.09, QED 0.44
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)C(c2ccco2)n2c(nc3ccccc32)N1
InChIKey: PANQGLQEYXTMEB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.85, ALogP 5.35, HBA 5, HBD 2, PSA 72.09, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccc(Br)cc1F)c1cc(F)c(O)c(F)c1
InChIKey: CSFHAEWVRGIARV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibition of Fischer-344 rat kidney AK1A1
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 472.28, ALogP 4.97, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2F)c2cc(F)c(O)c(F)c2)cc1
InChIKey: SHLRXFQXPWFZSW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibition of Fischer-344 rat kidney AK1A1
Measurement: IC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 517.28, ALogP 4.88, HBA 5, HBD 1, PSA 100.75, QED 0.37
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)cc(I)c1OC(C)=O
InChIKey: SZMOXOJWAMNYOA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 495.36, ALogP 4.38, HBA 4, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): O=C(O)C1=CCCN(C2CCC3(C2)C(=O)c2ccccc2Cc2ccccc23)C1
InChIKey: YHPLTCSZJDWTFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.48, ALogP 3.98, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): O=C(O)C1CCN(C2CCC3(C2)C(=O)c2cc(Cl)ccc2Oc2ccccc23)CC1
InChIKey: OSWDQWCAAIWPDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.91, ALogP 4.92, HBA 4, HBD 1, PSA 66.84, QED 0.74