lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: UKDMDCIRQTXGLS-BNGYBGILSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 558.77, ALogP 7.01, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): C[C@@H](Cc1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: JGPZDCPWUMWMJI-SFHVURJKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.46, ALogP 5.57, HBA 2, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccccc1Oc1ccccc1
InChIKey: MIEVMPNEMWEUNM-VGOFRKELSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 5.06, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(c3ccccn3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JHELCNUBUCOOEC-MXJFGAHCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 720.53, ALogP 7.74, HBA 6, HBD 0, PSA 81.58, QED 0.15
Compound (SMILES): CCCCCCc1ccc(Nc2cc(O)nc(O)n2)cc1
InChIKey: GIFSCTHNEDNRRV-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibitory potency against HSV-1 UDG (Herpes Simplex virus type-I Uracil DNA glycosylase)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 287.36, ALogP 3.75, HBA 5, HBD 3, PSA 78.27, QED 0.68
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3cc(OC)c(OC)c(OC)c3)[nH]c2n(CCC)c1=O
InChIKey: WTWPCLLAFIHNPC-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 428.49, ALogP 2.9, HBA 8, HBD 1, PSA 100.37, QED 0.56
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)O)cc1
InChIKey: VSMAAVBAABUVMQ-UXBLZVDNSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 187.2, ALogP 1.99, HBA 2, HBD 1, PSA 61.09, QED 0.57
Compound (SMILES): CC(=O)O[C@H]1CCC2C3C=CC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C
InChIKey: SDLIPEORADMQOU-AYUYWISESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 660.25 nM (pChEMBL 6.179999828338623)
Descriptors: MW 326.44, ALogP 4, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)/C(=N/NC(N)=O)CCC12
InChIKey: YQFYQKHUSBMOSC-RINSPZFGSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 178.2 nM (pChEMBL 6.75)
Descriptors: MW 345.49, ALogP 3.33, HBA 3, HBD 3, PSA 87.71, QED 0.5
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIKey: CXZXLLVNQYUMAW-JXMROGBWSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 216.24, ALogP 1.74, HBA 3, HBD 1, PSA 64.33, QED 0.62
Compound (SMILES): CN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)NC23CC4CC(CC(C4)C2)C3)[C@@]2(C)CCC(=O)C=C12
InChIKey: UEWWFTNEVGRLNC-IYGWWRMHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 464.69, ALogP 5.33, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: PSUDAQNIQNWLHN-PAJIOFOTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 372.55, ALogP 3.77, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCCCCCCCCCCCn1nnc(CCC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIKey: QQCBPDUYZUKFPM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.72, ALogP 7.41, HBA 5, HBD 1, PSA 72.7, QED 0.24
Compound (SMILES): C[C@@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@@H](O)c1ccccc1
InChIKey: VHBRWUSURUAVEU-IIBYNOLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 362.43, ALogP 4.72, HBA 3, HBD 3, PSA 70.59, QED 0.59
Compound (SMILES): CNC(=O)C[C@H]1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: UITMLIVWRRGLLR-SUFYPKAWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 713.53, ALogP 6.39, HBA 6, HBD 1, PSA 94.55, QED 0.2
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: UZIMPODCTDOSBR-ZYKAFZOCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 700.5, ALogP 5.63, HBA 6, HBD 1, PSA 111.78, QED 0.23
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN([C@H](CO)C(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ROETYKQAPNITRN-GAOIYXDDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 730.52, ALogP 4.99, HBA 7, HBD 2, PSA 132.01, QED 0.22
Compound (SMILES): C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: QGKGFNHGECNPEI-HTAPYJJXSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 376.46, ALogP 5.06, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/CycE using HHASPRK as substrate by ESI-MS analysis
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): N#CC(C#N)=Cc1cc(O)cc(O)c1
InChIKey: CEQLJWDOOOWWJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.65
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Cc2ccccc2)cc1
InChIKey: BQUANDATTWVMSL-WZONZLPQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 374.48, ALogP 4.86, HBA 2, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)c(Br)c1
InChIKey: NQSWDDBATNLGJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 427.17, ALogP 2.91, HBA 3, HBD 2, PSA 89.26, QED 0.58
Compound (SMILES): C(=C/c1ccccc1)\COCC1CCN(Cc2ccccc2)CC1
InChIKey: AMRCLUNCVPHMMQ-KPKJPENVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 321.46, ALogP 4.63, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CC(=N)NO)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: WBTKINCCINTBEY-KFZUGWGMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 715.51, ALogP 6.1, HBA 7, HBD 3, PSA 124.8, QED 0.14
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CCNS(C)(=O)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OPGIRYHKVMNCBN-RUEZRPTRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 764.6, ALogP 5.69, HBA 7, HBD 1, PSA 114.86, QED 0.2
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CC(C)(C)O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZOWPPIOEPFAGCI-RUEZRPTRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 715.55, ALogP 6.91, HBA 6, HBD 1, PSA 88.92, QED 0.19
Compound (SMILES): CNCCCCC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1
InChIKey: FPCWIZSRYXQTTQ-PXQDMKDRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 587.76, ALogP 2, HBA 8, HBD 6, PSA 165.67, QED 0.13
Compound (SMILES): CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AAKDPDFZMNYDLR-XZBKPIIZSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of Glycosidases (maltase) in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method maltase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.35
Compound (SMILES): CC(C)c1cc(C(C)C)c(C(=O)[C@H]2CCC3C4CNC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)c(C(C)C)c1
InChIKey: UKYYVYAVVDHSBL-FDCCBWRUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 503.77, ALogP 8.15, HBA 3, HBD 1, PSA 46.17, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)c1cccc2ccccc12
InChIKey: DJVGYSGUHKDBEY-VQWWMEOXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.59, ALogP 5.94, HBA 3, HBD 1, PSA 46.17, QED 0.6
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN=C4C=C(O)C5CC5[C@]4(C)C3CC[C@@]21C
InChIKey: LNBRDPIYZGBLLR-KFPBGVTESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.56, ALogP 4.47, HBA 3, HBD 1, PSA 52.9, QED 0.78
Compound (SMILES): O=C(Nc1ccc(/C=C2\NC(=O)c3ccccc3C2=O)cc1)c1ccccc1
InChIKey: KFOMNEIRRVJHKI-ZHZULCJRSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 368.39, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): CCNCC(=O)Nc1c(C)cccc1C
InChIKey: WRMRXPASUROZGT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 206.29, ALogP 1.85, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCCCCCCCC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: LHFFYCSBQXAENY-OLWIUDOOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 413.65, ALogP 6.22, HBA 3, HBD 1, PSA 46.17, QED 0.48
Compound (SMILES): c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: KLLLJCACIRKBDT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 193.25, ALogP 3.83, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): COc1ccc(-c2cc3ccc[nH]c-3n2)cc1
InChIKey: SHISXEDJQZVJAL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 224.26, ALogP 3.19, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): N#CC(C#N)=Cc1ccc(C=O)cc1
InChIKey: CLUMTHHORUVBIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 182.18, ALogP 1.93, HBA 3, HBD 0, PSA 64.65, QED 0.52
Compound (SMILES): O=C(N[C@@H]1C2CCC(C2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: GQCWIZZVARXZGR-YPBHZARMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha isozyme
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 547.52, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.19
Compound (SMILES): O=C(N[C@@H]1CN2CCC(CC2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-NFQMXDRXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha isozyme
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): CC(C)(O)CCCCc1cccc(/C=C/[C@]2(C)CC[C@@H](O)CC2)c1
InChIKey: VUPXSZKJILWBPI-KFOPKECRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Tested for its inhibitory activity against HMG-CoA reductase transcription in HepG2 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.51, ALogP 5.12, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)c(Cl)c1
InChIKey: DXLZSIXOWQELJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.72, ALogP 2.8, HBA 3, HBD 2, PSA 89.26, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)c(F)c1
InChIKey: VUNGWWRBVPWOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 366.27, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): O=c1[nH]/c(=C\c2ccccn2)c(=O)[nH]/c1=C\c1ccc(OCCCc2cccnc2)cc1
InChIKey: BJERXUSOIKLRIV-OZKZUFLSSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.48, ALogP 1.52, HBA 5, HBD 2, PSA 100.73, QED 0.44
Compound (SMILES): O=c1[nH]/c(=C\c2ccc(OCCCc3cccnc3)cn2)c(=O)[nH]/c1=C\c1ccccc1
InChIKey: WIKWBAPCGSAZJU-VMTNTFKOSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.48, ALogP 1.52, HBA 5, HBD 2, PSA 100.73, QED 0.44
Compound (SMILES): O=C1N/C(=C\c2ccc(OCCCc3cccnc3)cc2)C(=O)c2ccccc21
InChIKey: UXDFCOHPGVNGGD-JCMHNJIXSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 384.44, ALogP 4.06, HBA 4, HBD 1, PSA 68.29, QED 0.51
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): C(#Cc1ccccc1)COCCC1CCN(CC2CC2)CC1
InChIKey: WMBHBWPQFUUUCP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 297.44, ALogP 3.57, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C=CCN(CC=C)c1nc(C)nc(Nc2c(C)cc(C)cc2C)n1
InChIKey: SGFUVFSLPPVBLH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 323.44, ALogP 4.03, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): CCCN(CC1CC1)c1nc(CC)nc(Nc2c(C)cc(C)cc2C)n1
InChIKey: YJGFZCOOJHHKTI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.51, ALogP 4.73, HBA 5, HBD 1, PSA 53.94, QED 0.74
Compound (SMILES): Cn1c(-c2ccccc2)cc2nccnc21
InChIKey: XUQRPUGBTUIBDQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.25, ALogP 2.64, HBA 3, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): Cc1c[nH]c2cc(-c3ccccc3)nc-2n1
InChIKey: XCTUMIBZQXXHHL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.25, ALogP 2.88, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C1NC(O)CCN1[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O.O=C1NC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YCXCKRQXOGRLNA-YONAYFMVSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Compound was tested in vivo for its ability to inhibit mouse kidney cytidine deaminase (CDA)
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.47
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](O)c1ccccc1)[C@@H](O)C(F)(F)P(=O)(O)O
InChIKey: OAVAPJLMWSAQST-UBFVSLLYSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60906
Assay: Inhibitory activity against neutral sphingomyelinase (N-SMase) from bovine brain microsomes
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 535.61, ALogP 5.82, HBA 4, HBD 5, PSA 127.09, QED 0.11
Compound (SMILES): O=C(O)Cc1cc(O)c2c(=O)c3ccccc3ccc2c1
InChIKey: MJGBDVAWWMDDGW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of rabbit lens aldose reductase.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 280.28, ALogP 2.69, HBA 3, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: ADXHVFSQNHTOFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 376.33, ALogP 1.86, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): Fc1ccc(-c2cc3[nH]ccnc-3n2)cc1
InChIKey: MXSNFBHOVCYTHF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 213.22, ALogP 2.72, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Cc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: VDOHDCXDESGVKC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 225.25, ALogP 2.64, HBA 3, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)c1nc(CC2CCCCC2)cs1
InChIKey: GYFDJQPDNGJSNV-VXKWHMMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 567.6, ALogP 3.51, HBA 7, HBD 5, PSA 175.15, QED 0.23
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccc(OC)cc2)n1
InChIKey: UFVSAVAXDLPGAB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.73, ALogP 6.4, HBA 9, HBD 1, PSA 109.62, QED 0.17
Compound (SMILES): O=C(O)Cc1ccccc1Nc1ccccc1Cl
InChIKey: RXRLPBIKRNGLJD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of purified mouse COX-2 assessed as inhibition of PGE2-G/PGD2-G formation preincubated for 3 mins before 2-AG substrate addition measured after 30 seconds by LC-MS-MS method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 261.71, ALogP 3.71, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Non-lysosomal glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: Q69ZF3
Assay: Inhibition of conduritol beta-epoxide-sensitive mouse glucosylceramidase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AORXTDSJOOFVRB-IWSPIJDZSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of Glycosidases (maltase) in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method maltase
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 189.25, ALogP -0.82, HBA 4, HBD 3, PSA 63.93, QED 0.54
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2c(=O)n1O
InChIKey: URXMQPMLTVUBON-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability of compound to displace [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 from in cerebral cortex synaptic membranes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 247.04, ALogP 1.23, HBA 4, HBD 2, PSA 75.09, QED 0.69
Compound (SMILES): Cc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: UMYDZJVXIRTPQL-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant rabbit Cathepsin K in a fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.52, ALogP 3.86, HBA 4, HBD 3, PSA 79.46, QED 0.53
Compound (SMILES): Cc1cccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1
InChIKey: WTXOEVHFYVOGKX-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant rabbit Cathepsin K in a fluorescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 397.52, ALogP 3.86, HBA 4, HBD 3, PSA 79.46, QED 0.53
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(OC)cc(OC)cc2OC)n1
InChIKey: QJUPTGZVGBXQDS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRH binding to human Corticotropin releasing factor receptor 1.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.48, ALogP 3.58, HBA 8, HBD 1, PSA 81.63, QED 0.66
Compound (SMILES): O=C1Cc2ccc3c(c2O1)CCc1ccccc1C3=O
InChIKey: AMMUSGBZUXCBIC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of rabbit lens aldose reductase.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 264.28, ALogP 2.48, HBA 3, HBD 0, PSA 43.37, QED 0.54
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(C)O)cc2)cc1
InChIKey: ZTTCKFOYLDBWEE-UGNFMNBCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant rabbit Cathepsin K in a fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 427.55, ALogP 3.12, HBA 5, HBD 4, PSA 99.69, QED 0.41
Compound (SMILES): CCCN(CC1CC1)c1cc(Nc2c(C)cc(C)cc2C)nc(C)n1
InChIKey: MZAHVHUFUALTHS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human Corticotropin releasing factor receptor 1 tested at 6-12 doses
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 338.5, ALogP 5.08, HBA 4, HBD 1, PSA 41.05, QED 0.76
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ncn(-c3cccc(Cl)c3Cl)n2)cc1
InChIKey: JQNHXIBBQPRXPC-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant rabbit Cathepsin K in a fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 519.43, ALogP 3.96, HBA 7, HBD 3, PSA 110.17, QED 0.33
Compound (SMILES): Clc1cc(Cl)cc(-c2cc3[nH]ccnc-3n2)c1
InChIKey: FLFVSPSVYWQETI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.12, ALogP 3.88, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CCCN(CC1CC1)c1cc(Nc2c(Cl)cc(Cl)cc2Cl)nc(C)n1
InChIKey: TUOJTRGJQKOMQD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human Corticotropin releasing factor receptor 1 tested at 6-12 doses
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 399.75, ALogP 6.12, HBA 4, HBD 1, PSA 41.05, QED 0.61
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccn2)n1
InChIKey: JUERWJJIWDLXSH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 538.69, ALogP 5.79, HBA 9, HBD 1, PSA 113.28, QED 0.2
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)Nc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cc21
InChIKey: TULQYCVAOPBGRV-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 597.59, ALogP 2.44, HBA 8, HBD 6, PSA 222.39, QED 0.13
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)Nc3cccc(C(=O)NCCCC(=O)O)c3)cc21
InChIKey: GRQYPFXNKBXDCU-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 553.58, ALogP 2.99, HBA 7, HBD 5, PSA 185.09, QED 0.16
Compound (SMILES): Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NCCc3ccc(OCC(=O)NS(=O)(=O)c4ccccc4)cc3)cc21
InChIKey: DBJHFSHPDBBXKT-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 622.71, ALogP 3.9, HBA 8, HBD 3, PSA 148.07, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccccc1NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
InChIKey: MQXBIQPSWNQOJK-QUVKSIKMSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini.
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1032.22
Compound (SMILES): C(=C/c1ccccc1)\COCC1CCN(CCc2ccccc2)CC1
InChIKey: TXKBPYNMEJESGE-KPKJPENVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 335.49, ALogP 4.67, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): C(=C/c1ccccc1)\COCC1CCN(CC2CC2)CC1
InChIKey: DNANDHCZUHGSAX-QPJJXVBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 285.43, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): C/C=C/CN1CCC(COC/C=C/c2ccccc2)CC1
InChIKey: UOQMXAOVSOWWOM-AWSPGERNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 285.43, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): Fc1ccc(CCN2CCC(CCOCC#Cc3ccccc3)CC2)cc1
InChIKey: JMGCLJGEYSAHMV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 365.49, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CCCCCC(O)/C=C/[C@H]1CCC[C@@](O)(CCCC(=O)[O-])C1.[Na+]
InChIKey: XTZDKOZFWAQMGA-IGAAPROBSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for inhibitory activity against LTB4 receptor in human neutrophil membranes using [3H]- LTB4 as radioligand
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 312.45, ALogP 3.66, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): CCCCCCc1ccc(Nc2cc(=O)[nH]c(=O)n2CCCO)cc1
InChIKey: JPFHADSFUJGFIC-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibitory potency against HSV-1 UDG (Herpes Simplex virus type-I Uracil DNA glycosylase)
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.44, ALogP 2.79, HBA 5, HBD 3, PSA 87.12, QED 0.58
Compound (SMILES): CN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UBVOJPDDTVFNFJ-HSUXUTPPSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Sucrase in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 147.17, ALogP -1.99, HBA 4, HBD 3, PSA 63.93, QED 0.4
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PFYHYHZGDNWFIF-KVTDHHQDSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of beta-glucosidase (unknown origin)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-UOWFLXDJSA-N
Target: Glucoamylase, intracellular sporulation-specific (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P08019
Assay: Inhibition of yeast alpha-D-glucosidase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): CCCCCCc1ccc(Nc2cc(=O)[nH]c(=O)n2CCCOC)cc1
InChIKey: SDQRCNDEZMTBNN-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibitory potency against HSV-1 UDG (Herpes Simplex virus type-I Uracil DNA glycosylase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.47, ALogP 3.44, HBA 5, HBD 2, PSA 76.12, QED 0.6
Compound (SMILES): CC(CCC(=O)OC1CC2CC=CC1C2)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CCC21
InChIKey: FHGJIDSWVTVJOT-FEPWSWQJSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 616.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 466.71, ALogP 6.85, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCCC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: ZIZRSVHTMRKGGZ-BEPCBESUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 343.51, ALogP 4.27, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccccc1
InChIKey: RWMKRRWVTVTCDO-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant rabbit Cathepsin K in a fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 383.49, ALogP 3.56, HBA 4, HBD 3, PSA 79.46, QED 0.55
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ncn(-c3ccccc3Cl)n2)cc1
InChIKey: OXSJNGDTLSLRIV-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant rabbit Cathepsin K in a fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 484.99, ALogP 3.3, HBA 7, HBD 3, PSA 110.17, QED 0.36
Compound (SMILES): c1c[nH]c2cc(-c3ccc(C4OCCO4)cc3)nc-2n1
InChIKey: KYVIHBIWHGZGNY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.29, ALogP 2.62, HBA 4, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): Cc1c(C2(c3ccc(Cl)cc3)CC2)[nH]c2nccnc12
InChIKey: XCNBGHZUAZSECL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 283.76, ALogP 4, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): N#CC(C#N)=Cc1cc(O)ccc1[N+](=O)[O-]
InChIKey: KYBMSHSKPVIZPW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 215.17, ALogP 1.73, HBA 5, HBD 1, PSA 110.95, QED 0.46
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c([N+](=O)[O-])c1
InChIKey: BQOURLGXLYRASY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 215.17, ALogP 1.73, HBA 5, HBD 1, PSA 110.95, QED 0.46
Compound (SMILES): COC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: RZHAEOSLBJVDFX-XWHHLFAASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha isozyme
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 579.51, ALogP 2.35, HBA 11, HBD 6, PSA 216.99, QED 0.17
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(C)C)cn2)cc1
InChIKey: SEEUCPCGYOYCBH-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant rabbit Cathepsin K in a fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 426.56, ALogP 3.59, HBA 5, HBD 3, PSA 92.35, QED 0.48
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(Br)c1O
InChIKey: RMTVRMJDCJSEMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 279.09, ALogP 2.59, HBA 4, HBD 1, PSA 77.04, QED 0.84
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccccc1
InChIKey: TWKIGCLVAWAWKU-CZUORRHYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 3.27, HBA 2, HBD 2, PSA 52.57, QED 0.91
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(O)cc1
InChIKey: LEKQPMLFWDITGK-MLGOLLRUSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.36, ALogP 2.98, HBA 3, HBD 3, PSA 72.8, QED 0.76
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)N(C)[C@H](C)[C@@H](O)c3ccccc3)ccc21
InChIKey: UMIXGCZCYBSETE-MZNJEOGPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 401.51, ALogP 5.4, HBA 3, HBD 2, PSA 57.5, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: QFZRIHTWGOJQSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 362.3, ALogP 1.82, HBA 3, HBD 2, PSA 89.26, QED 0.64
Compound (SMILES): CCCN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)NC(c2ccccc2)c2ccccc2)[C@@]2(C)C=CC(=O)C=C12
InChIKey: RAHAEYSVRGAPDR-PGXHHHFUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 522.73, ALogP 6.71, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): O=C(NCCN1CCN(c2cccc3nc(O)oc23)CC1)c1ccc(F)cc1
InChIKey: XURLIKHUHWMOTE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 384.41, ALogP 2.22, HBA 6, HBD 2, PSA 81.84, QED 0.7
Compound (SMILES): CCCCCCc1ccc(Nc2cc(=O)[nH]c(=O)n2CCO)cc1
InChIKey: NPVGOZKIEBNNLS-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibitory potency against HSV-1 UDG (Herpes Simplex virus type-I Uracil DNA glycosylase)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.42, ALogP 2.4, HBA 5, HBD 3, PSA 87.12, QED 0.62
Compound (SMILES): COc1cc(-c2cc3[nH]ccnc-3n2)cc(OC)c1OC
InChIKey: SQCPKGOVYWFBMU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 285.3, ALogP 2.6, HBA 5, HBD 1, PSA 69.26, QED 0.8
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)C1C/C(=N\O)C2
InChIKey: OXHIQOFZFIQRIE-OVQRRRNKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 303.45, ALogP 4.14, HBA 3, HBD 2, PSA 52.82, QED 0.4
Compound (SMILES): N#C/C(=C\c1ccc(F)cc1)C(=O)O
InChIKey: OBZAFMILNGLRAL-VMPITWQZSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 191.16, ALogP 1.82, HBA 2, HBD 1, PSA 61.09, QED 0.57
Compound (SMILES): C(#Cc1ccccc1)COCCC1CCN(CCc2ccccc2)CC1
InChIKey: ZZHBWXMHPRGVFQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 347.5, ALogP 4.4, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): C(#Cc1ccccc1)COC1CCN(CCc2ccccc2)CC1
InChIKey: UMGDAMMXRYHVHZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.45, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
InChIKey: MZOPWQKISXCCTP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 282.39, ALogP 4.42, HBA 3, HBD 1, PSA 67.81, QED 0.78
Compound (SMILES): CC(Cc1ccc(Cl)cc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: ZVEBHLSZMHLUQS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 394.9, ALogP 6.23, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CC(Cc1ccc(F)cc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: WUINLOIQUYNPRG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 378.45, ALogP 5.71, HBA 2, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): Clc1ccc(C2(c3cc4[nH]ccnc-4n3)CC2)cc1
InChIKey: XUUNSZANVHLIQJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.74, ALogP 3.64, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1ccc(-c2cc3[nH]c4ccccc4nc-3n2)cc1
InChIKey: UGGXSODFTMLDOO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.29, ALogP 3.73, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): COc1ccc(CC(C)N(C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: CWXRXILRVRBHNJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 390.48, ALogP 5.58, HBA 3, HBD 1, PSA 50.8, QED 0.57