lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3C)CC2)cc1
InChIKey: ZDZDDOQABKBUSC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 362.48, ALogP 3.51, HBA 5, HBD 0, PSA 33.53, QED 0.7
Compound (SMILES): O=C(c1cccnc1)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: CFZJTWUXNIQSRS-MUJYYYPQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.47, ALogP 3.03, HBA 6, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): O=C(c1ccncc1)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: RNFZVILVJUYLPY-MUJYYYPQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.47, ALogP 3.03, HBA 6, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2[C@@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: TXQKAMUBLHSETK-NNZMDNLPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 390.51, ALogP 3.56, HBA 5, HBD 1, PSA 58.12, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: TXQKAMUBLHSETK-BCDXTJNWSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 390.51, ALogP 3.56, HBA 5, HBD 1, PSA 58.12, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCCC3)c2)CCCCC1
InChIKey: MOWKTBNHXQTNKZ-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 484.63, ALogP 5.48, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCCO3)c2)CCCCC1
InChIKey: ABEHCBWGIABROV-AJRFNQODSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 486.6, ALogP 4.67, HBA 4, HBD 3, PSA 70.59, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOC3)c2)CCCCC1
InChIKey: MERCNGFJQWZGEA-NYRYZVAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.6, ALogP 4.33, HBA 4, HBD 3, PSA 70.59, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCCC3=O)c2)CCCCC1
InChIKey: WLNJAXBWILAYMG-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 499.6, ALogP 3.95, HBA 4, HBD 3, PSA 81.67, QED 0.49
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(NCc2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
InChIKey: PVPPIGZRTSESKT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 580.39, ALogP 8.07, HBA 6, HBD 2, PSA 97.48, QED 0.21
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
InChIKey: LLIRGSLYYCOZDJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 594.42, ALogP 8.1, HBA 6, HBD 1, PSA 88.69, QED 0.21
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(CCC(=O)O)cc2)c(C(F)(F)F)n1
InChIKey: JCZOLRJXKOMKJT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 622.47, ALogP 8.42, HBA 6, HBD 1, PSA 88.69, QED 0.18
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2cccc(C(=O)O)c2)c(C(F)(F)F)n1
InChIKey: QMDHQKPDJIDFEV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 594.42, ALogP 8.1, HBA 6, HBD 1, PSA 88.69, QED 0.21
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(C(=O)NS(C)(=O)=O)cc2)c(C(F)(F)F)n1
InChIKey: OEEYIFZAXZEYNS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 671.53, ALogP 7.09, HBA 8, HBD 1, PSA 114.63, QED 0.19
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(OCC(=O)O)cc2)c(C(F)(F)F)n1
InChIKey: SFOQBCXZRDNJQP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 624.44, ALogP 7.86, HBA 7, HBD 1, PSA 97.92, QED 0.18
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(C(F)(F)F)cc5)cc34)cc2)CC1
InChIKey: PWLARPCPJDTUFU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.52, ALogP 6.42, HBA 4, HBD 1, PSA 31.4, QED 0.38
Compound (SMILES): CSc1ccc(-c2ccc3nccc(Nc4ccc(N5CCN(C)CC5)cc4)c3c2)cc1
InChIKey: WKWSSSBOFOOKQN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.62, ALogP 6.12, HBA 5, HBD 1, PSA 31.4, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc3nccc(Nc4ccc(N5CCN(C)CC5)cc4)c3c2)cc1
InChIKey: FYMURMGSNGUNKE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.55, ALogP 5.71, HBA 4, HBD 1, PSA 31.4, QED 0.47
Compound (SMILES): Cc1cccc(-c2ccc3nccc(Nc4ccc(N5CCN(C)CC5)cc4)c3c2)c1
InChIKey: LRRFROMGHKZMSA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.55, ALogP 5.71, HBA 4, HBD 1, PSA 31.4, QED 0.47
Compound (SMILES): Cl.Oc1ccncc1-c1ccccc1O[C@H]1C[C@@H]2CNC[C@H]1C2
InChIKey: RNSCSPHAHBCEIN-QLBUYTCSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in human HEK293 cells
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 296.37, ALogP 2.83, HBA 4, HBD 2, PSA 54.38, QED 0.91
Compound (SMILES): Cl.Oc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1
InChIKey: ZXSGKRAOSPDEGR-MWFUWWJRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in human HEK293 cells
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.37, ALogP 2.83, HBA 4, HBD 2, PSA 54.38, QED 0.91
Compound (SMILES): Cl.Oc1cncc(-c2ccccc2O[C@@H]2C[C@H]3CNC[C@@H]2C3)c1
InChIKey: ZXSGKRAOSPDEGR-NELCBFAWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in human HEK293 cells
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 296.37, ALogP 2.83, HBA 4, HBD 2, PSA 54.38, QED 0.91
Compound (SMILES): Cl.Fc1ccncc1-c1ccccc1O[C@H]1C[C@@H]2CNC[C@H]1C2
InChIKey: JSSCVGZEOIWTQF-QLBUYTCSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 298.36, ALogP 3.26, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(F)cc1
InChIKey: XIHLJHHLDSGDEC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.32, ALogP 3.52, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1
InChIKey: BXDBQMKCMZBKFJ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Non-competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 67110 nM (pChEMBL 4.170000076293945)
Descriptors: MW 343.22, ALogP 4.15, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(C)cc1
InChIKey: GAUPVVVVCZJPKI-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Non-competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 35460 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.36, ALogP 3.69, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(C)=O)cc1
InChIKey: ZPDSCMQRJLPXDN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 294.35, ALogP 3.39, HBA 3, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(N)=O)cc2)c2ccccc12
InChIKey: SGSUSGPSOCIWNM-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.53, ALogP 3.75, HBA 5, HBD 1, PSA 92.42, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(N3CCOCC3)cc2)c2ccccc12
InChIKey: FZXUFZJZLNPHCP-JOCHJYFZSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 493.61, ALogP 4.48, HBA 6, HBD 0, PSA 61.8, QED 0.42
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(=O)O)cc2)c2ccccc12
InChIKey: ZYXQNFFWVWSSOK-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.51, ALogP 4.35, HBA 5, HBD 1, PSA 86.63, QED 0.5
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: RAOWCBOEDQCALX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 458.49, ALogP 3.54, HBA 7, HBD 0, PSA 70.21, QED 0.53
Compound (SMILES): CCN1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: WRILSUPEKWTWKI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 472.52, ALogP 3.93, HBA 7, HBD 0, PSA 70.21, QED 0.49
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3ccnc(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: LZLJBBHMBQJUSF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 405.42, ALogP 3.05, HBA 6, HBD 0, PSA 65.28, QED 0.69
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3cccc(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: CWICZCHZPOSFKO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 404.44, ALogP 3.66, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)O/N=C1\CCCCC1Cn1ccnc1
InChIKey: OXUWVXHBRRNACY-CAPFRKAQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 312.37, ALogP 3.68, HBA 5, HBD 1, PSA 68.51, QED 0.69
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)O/N=C(\C1CCCCC1)C(Cn1ccnc1)C1CCCCC1
InChIKey: RWULXYMVZBULMY-FEZSWGLMSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 490.57, ALogP 7.28, HBA 5, HBD 1, PSA 68.51, QED 0.25
Compound (SMILES): N#Cc1cccc(NC(=O)O/N=C(\C2CCCCC2)C(Cn2ccnc2)C2CCCCC2)c1
InChIKey: TWNCSWWUQKUZOR-QCWLDUFUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 447.58, ALogP 6.14, HBA 6, HBD 1, PSA 92.3, QED 0.31
Compound (SMILES): O=C(Nc1cccc(F)c1)O/N=C(\C1CCCCC1)C(Cn1ccnc1)C1CCCCC1
InChIKey: DGKSMPSIDQRZQC-RMLRFSFXSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 440.56, ALogP 6.4, HBA 5, HBD 1, PSA 68.51, QED 0.31
Compound (SMILES): COc1cccc(N2CCN(Cc3cnn(-c4ccc(F)cc4)c3C)CC2)c1
InChIKey: JGUPNYONKJTHHZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 380.47, ALogP 3.65, HBA 5, HBD 0, PSA 33.53, QED 0.68
Compound (SMILES): COc1ccc(OC)c(C2CCN(Cc3cnn(-c4ccccc4F)c3C)C2)c1
InChIKey: QMCLIYXZDAYHLF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 395.48, ALogP 4.33, HBA 5, HBD 0, PSA 39.52, QED 0.62
Compound (SMILES): COc1cccc(F)c1OC1CN(Cc2cnn(-c3ccccc3)c2C)C1
InChIKey: GDTMZQXBYNLZHY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay
Measurement: IC50 = 8.27 nM (pChEMBL 8.079999923706055)
Descriptors: MW 367.42, ALogP 3.59, HBA 5, HBD 0, PSA 39.52, QED 0.67
Compound (SMILES): CC(C(=O)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1)c1ccccc1
InChIKey: LJNHBXNRZZXHQP-BSUDQKQGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.54, ALogP 4.13, HBA 5, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): O=C(N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1)C1(c2ccccc2)CC1
InChIKey: LGICFMDDKHYJDL-REPLKXPHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 416.55, ALogP 4.05, HBA 5, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): O=C(CCc1ccccc1)N1C[C@@H]2[C@@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: PGTODXDQJMSMLR-LDLYASANSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 404.54, ALogP 3.95, HBA 5, HBD 1, PSA 58.12, QED 0.65
Compound (SMILES): O=C(CCc1ccccc1)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: PGTODXDQJMSMLR-REPLKXPHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 404.54, ALogP 3.95, HBA 5, HBD 1, PSA 58.12, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCOC3=O)c2)CCCCC1
InChIKey: YXVNISVSDYADOS-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 501.57, ALogP 3.78, HBA 5, HBD 3, PSA 90.9, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCNC3=O)c2)CCCCC1
InChIKey: FKHMBXUPOKQOFP-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 500.59, ALogP 3.35, HBA 4, HBD 4, PSA 93.7, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCCC3=O)c2)CCCCC1
InChIKey: BYVHUPDBTJVHPS-ZLEDJERYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.61, ALogP 4.66, HBA 4, HBD 3, PSA 78.43, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCCCC3)c2)CCCCC1
InChIKey: XEJNDOMRQVBSQN-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.87, HBA 3, HBD 3, PSA 61.36, QED 0.41
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(OCCO)cc2)c(C(F)(F)F)n1
InChIKey: WVNNGQCGJHABLW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 610.46, ALogP 7.77, HBA 7, HBD 1, PSA 80.85, QED 0.19
Compound (SMILES): CN(Cc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: ZXYUQEKGVUJPEO-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at TRalpha-LBD expressed in HEK293 cells assessed as Gal4-DBD interaction by cellular mammalian one hybrid assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.4, ALogP 7.85, HBA 6, HBD 1, PSA 88.69, QED 0.21
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2cccc(C(=O)NS(C)(=O)=O)c2)c(C(F)(F)F)n1
InChIKey: FYVPQNLTBVNVBL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 671.53, ALogP 7.09, HBA 8, HBD 1, PSA 114.63, QED 0.19
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2cccc(C(=O)NCCOP(=O)(O)O)c2)c(C(F)(F)F)n1
InChIKey: MOHAQKYPACPOPP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 717.47, ALogP 7.24, HBA 8, HBD 3, PSA 147.25, QED 0.1
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: KNWXWQGSCZVUGX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 592.4, ALogP 7.85, HBA 6, HBD 1, PSA 88.69, QED 0.21
Compound (SMILES): CN(Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: KLZBLVDJYFBAGJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 699.54, ALogP 6.77, HBA 8, HBD 2, PSA 134.86, QED 0.15
Compound (SMILES): CCN(Cc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: MZTSHTRHGKMWIQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 606.43, ALogP 8.24, HBA 6, HBD 1, PSA 88.69, QED 0.19
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)CCCC2=O
InChIKey: LQXCQLISPYZXBF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 250.3, ALogP 3.08, HBA 3, HBD 0, PSA 45.79, QED 0.78
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)CCC/C2=N/O
InChIKey: NZMJAKGFPHIXFT-SDXDJHTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 265.32, ALogP 3.08, HBA 4, HBD 1, PSA 61.31, QED 0.64
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)CCCC2O
InChIKey: BHVYWFHYQDHAJZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 252.32, ALogP 2.93, HBA 3, HBD 1, PSA 48.95, QED 0.85
Compound (SMILES): Cl.Fc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1
InChIKey: CFUXJHPNHQNBME-MWFUWWJRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in human HEK293 cells
Measurement: Ki > 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 298.36, ALogP 3.26, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Cl.Nc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1
InChIKey: KXFCNCUKSZPCFD-MWFUWWJRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in human HEK293 cells
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 295.39, ALogP 2.71, HBA 4, HBD 2, PSA 60.17, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1ccncc1-c1ccccc1O[C@H]1C[C@@H]2CNC[C@H]1C2.Cl
InChIKey: OLEBJWVZAVNUFP-PNESNBHTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in human HEK293 cells
Measurement: Ki = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 373.48, ALogP 2.5, HBA 5, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1.Cl
InChIKey: SXZSRQKILFVFJA-BQPCHSDVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in human HEK293 cells
Measurement: Ki = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 373.48, ALogP 2.5, HBA 5, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): CC(=O)Oc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3ccccc23)cc1
InChIKey: KBFRCAJUCXSIIS-LJQANCHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 466.54, ALogP 4.57, HBA 6, HBD 0, PSA 75.63, QED 0.32
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CC(N)=O)cc2)c2ccccc12
InChIKey: CHFXIDUMOCYPOA-LJQANCHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 465.56, ALogP 3.68, HBA 5, HBD 1, PSA 92.42, QED 0.49
Compound (SMILES): CC(C)NCC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIKey: FVKCEDJRQYZWOJ-VEPNZUSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 518.74, ALogP 4.87, HBA 4, HBD 1, PSA 38.82, QED 0.56
Compound (SMILES): CC(C)CN(CC(C)C)CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIKey: DLMAHEURGWWRQJ-BCAKTTGJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 588.87, ALogP 6.49, HBA 4, HBD 0, PSA 30.03, QED 0.31
Compound (SMILES): CCCN(CCC)CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIKey: WPFJNBQSGBXUAA-SECPYKCTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 560.82, ALogP 5.99, HBA 4, HBD 0, PSA 30.03, QED 0.35
Compound (SMILES): CCN(CC)CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIKey: TYSIODYUHDFTRK-ZDCXKQOISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 532.76, ALogP 5.21, HBA 4, HBD 0, PSA 30.03, QED 0.46
Compound (SMILES): COC(=O)c1cc2c([nH]c3ccccc32)c(C)n1
InChIKey: LIAUJQLOCLVMMH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 2.81, HBA 3, HBD 1, PSA 54.98, QED 0.67
Compound (SMILES): Cn1ccc2c(C#N)nc(-c3ccc(OCCN4CCCC4=O)c(C(F)(F)F)c3)cc21
InChIKey: LXVXQOHLOGZNAT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.41, ALogP 4.13, HBA 5, HBD 0, PSA 71.15, QED 0.61
Compound (SMILES): Cc1csc(NC(=O)c2cc(F)cc(C#N)c2)n1
InChIKey: KTQZJPKEGPXLRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 261.28, ALogP 2.71, HBA 4, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2cccc(Cl)c2)c1
InChIKey: FNDUFJARTKDXEF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 274.68, ALogP 3.6, HBA 2, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)c2cc(F)cc(C#N)c2)c1
InChIKey: JHLDQKUSWAUHCQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 254.26, ALogP 3.26, HBA 2, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2ccccn2)c1
InChIKey: QSQNDNOCUDDTAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 241.22, ALogP 2.34, HBA 3, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2cccnc2)c1
InChIKey: YQZDHDCVBIQFEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 241.22, ALogP 2.34, HBA 3, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cn1ccnc1)C1CCCCC1
InChIKey: USJPCJPVOACKLF-RMLRFSFXSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 457.02, ALogP 6.92, HBA 5, HBD 1, PSA 68.51, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CN)c2)n1
InChIKey: AIWBCPDAEZSRIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 363.47, ALogP 4.27, HBA 4, HBD 3, PSA 84.97, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CN)c2)n1
InChIKey: PZUKQDSGLNPGCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 420.52, ALogP 3.39, HBA 5, HBD 4, PSA 114.07, QED 0.49
Compound (SMILES): COC(=O)NCC(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1
InChIKey: FVUMKUISMZMAIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 478.55, ALogP 3.79, HBA 6, HBD 4, PSA 126.38, QED 0.41
Compound (SMILES): CC(C(=O)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1)C(C)c1ccccc1
InChIKey: OUPJDRWMKZYPFB-ROSQCRCOSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.59, ALogP 4.76, HBA 5, HBD 1, PSA 58.12, QED 0.58
Compound (SMILES): O=C([C@H]1C[C@@H]1c1ccccc1)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: CLIBJGOZHDJBND-UJMXGEILSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 416.55, ALogP 4.13, HBA 5, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): O=C(C1CCOC1)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: IWNSSSZVCTUKAL-KWODUOEOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 2.36, HBA 6, HBD 1, PSA 67.35, QED 0.88
Compound (SMILES): O=C(C1CCCO1)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: FPHYGGIQNUNSGL-BOFXPBRQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.48, ALogP 2.5, HBA 6, HBD 1, PSA 67.35, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3C(=O)C4CCC3C4)c2)CCCCC1
InChIKey: OYEGKOBVNHEMFR-YSDFFMNWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.64, ALogP 4.34, HBA 4, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCCCC3=O)c2)CCCCC1
InChIKey: KNSUFDSYTXUXKM-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 513.63, ALogP 4.34, HBA 4, HBD 3, PSA 81.67, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCOCC3=O)c2)CCCCC1
InChIKey: HKSCWIPGCWNQID-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.6, ALogP 3.19, HBA 5, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cnc(N(C)Cc2ccc(C(=O)O)cc2)c(Cl)c1
InChIKey: BRVZXNBJNPVZTB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 560.87, ALogP 7.73, HBA 6, HBD 1, PSA 88.69, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cnc(N(C)Cc2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: IIBBKFGPSAHSTP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 560.87, ALogP 7.73, HBA 6, HBD 1, PSA 88.69, QED 0.22
Compound (SMILES): CC(Nc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: XHLLNJOYHVNYNF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 592.4, ALogP 8.39, HBA 6, HBD 2, PSA 97.48, QED 0.2
Compound (SMILES): CC(c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F)N(C)c1ccc(C(=O)O)cc1
InChIKey: XECAIRKHDZJLEJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 606.43, ALogP 8.41, HBA 6, HBD 1, PSA 88.69, QED 0.2
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)CCCC2(C)O
InChIKey: JBKICUUTJUTNKV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 266.34, ALogP 3.11, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): CC#CC1(O)CCCc2cc(-c3ccc(C#N)n3C)ccc21
InChIKey: XXGBNNQCSSFWPK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 290.37, ALogP 3.11, HBA 3, HBD 1, PSA 48.95, QED 0.82
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)CCCC2(O)c1ccccc1
InChIKey: MRIHHAUNURZCOR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 328.42, ALogP 4.14, HBA 3, HBD 1, PSA 48.95, QED 0.77
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C#N)n2C)cc1
InChIKey: QDWNGGYWKLJWKO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 224.26, ALogP 2.77, HBA 3, HBD 0, PSA 45.79, QED 0.74
Compound (SMILES): CCC(=O)c1ccc(-c2ccc(C#N)n2C)cc1
InChIKey: VGBJCCQABWMSBU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 238.29, ALogP 3.16, HBA 3, HBD 0, PSA 45.79, QED 0.77
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(C(=O)C(C)(C)C)cc1
InChIKey: PIIBHVFIQOSICN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 266.34, ALogP 3.79, HBA 3, HBD 0, PSA 45.79, QED 0.78
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(C(=O)c2cccs2)cc1
InChIKey: KLKMLAMOUPGBFU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 292.36, ALogP 3.86, HBA 4, HBD 0, PSA 45.79, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1cncc(-c2ccccc2O[C@@H]2C[C@H]3CNC[C@@H]2C3)c1.Cl
InChIKey: SXZSRQKILFVFJA-MRJTXPEHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in human HEK293 cells
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 373.48, ALogP 2.5, HBA 5, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): CCS(=O)(=O)Nc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1.Cl
InChIKey: HNTIFMRMFATWMA-XLTSPECSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in human HEK293 cells
Measurement: Ki = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 387.51, ALogP 2.89, HBA 5, HBD 2, PSA 80.32, QED 0.8
Compound (SMILES): CC(C)S(=O)(=O)Nc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1.Cl
InChIKey: PRUHTXZSRUBPQB-VJAIENPXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in human HEK293 cells
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 401.53, ALogP 3.28, HBA 5, HBD 2, PSA 80.32, QED 0.78
Compound (SMILES): CCCc1cc(-c2cccc(Cl)c2)nc(C#N)n1
InChIKey: WAGDARZNQCGUPI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 257.72, ALogP 3.62, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(-c2cccc(Br)c2)nc(C#N)n1
InChIKey: DZTHXSGBNCWOBB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 302.17, ALogP 3.73, HBA 3, HBD 0, PSA 49.57, QED 0.87
Compound (SMILES): CCCc1cc(-c2cccc(C(C)=O)c2)nc(C#N)n1
InChIKey: OZEWGCFZUCPFLD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 265.32, ALogP 3.17, HBA 4, HBD 0, PSA 66.64, QED 0.8
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccncc2)c2ccccc12
InChIKey: KZEMAJLBMYRJAB-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.49, ALogP 4.04, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2cccnc2)c2ccccc12
InChIKey: AKOJLDAHTHCOQS-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.49, ALogP 4.04, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccn2)c2ccccc12
InChIKey: QWVUPJNQFNNUHI-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 409.49, ALogP 4.04, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-n2cccc2)c2ccccc12
InChIKey: YOWPYZSCODTISF-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 397.48, ALogP 3.77, HBA 5, HBD 0, PSA 54.26, QED 0.53
Compound (SMILES): CC(=O)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)C
InChIKey: HQPISMGZXLHBTG-VXLAJHQFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 560.77, ALogP 5.13, HBA 4, HBD 0, PSA 47.1, QED 0.46
Compound (SMILES): CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)S(C)(=O)=O
InChIKey: VJHTXZAEBALHDW-ZDCXKQOISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 596.83, ALogP 4.54, HBA 5, HBD 0, PSA 64.17, QED 0.44
Compound (SMILES): CCCCCCCc1nc(-c2ccc(NC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIKey: LHCNKWTWAXQMLW-WMZOPIPTSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 2.91, HBA 6, HBD 3, PSA 100.28, QED 0.59