lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cnn1-c1ccccc1
InChIKey: QDKFLZHGDCWFPF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by binding assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 400.45, ALogP 4.52, HBA 4, HBD 0, PSA 24.3, QED 0.64
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 binding assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 362.48, ALogP 3.51, HBA 5, HBD 0, PSA 33.53, QED 0.7
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 recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
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 recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 624.44, ALogP 7.86, HBA 7, HBD 1, PSA 97.92, QED 0.18
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 > 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 296.37, ALogP 2.83, HBA 4, HBD 2, PSA 54.38, QED 0.91
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1
InChIKey: BXDBQMKCMZBKFJ-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 = 12660 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.22, ALogP 4.15, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: RAOWCBOEDQCALX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
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: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
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: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
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: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 561 nM (pChEMBL 6.25)
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: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
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 binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 binding assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
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 binding assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 367.42, ALogP 3.59, HBA 5, HBD 0, PSA 39.52, QED 0.67
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 recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.61, ALogP 4.66, HBA 4, HBD 3, PSA 78.43, QED 0.47
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
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: 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 = 3 nM (pChEMBL 8.520000457763672)
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 279 nM (pChEMBL 6.550000190734863)
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 457 nM (pChEMBL 6.340000152587891)
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 606.43, ALogP 8.24, HBA 6, HBD 1, PSA 88.69, QED 0.19
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 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 373.48, ALogP 2.5, HBA 5, HBD 2, PSA 80.32, QED 0.84
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: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor expressed in CHO cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor expressed in CHO cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor expressed in CHO cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
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: Displacement of [3H]methoxy-PEPy from rat mGlu5 receptor expressed in HEK293A cells after 60 mins by scintillation counting
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
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: Displacement of [3H]methoxy-PEPy from rat mGlu5 receptor expressed in HEK293A cells after 60 mins by scintillation counting
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
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: Displacement of [3H]methoxy-PEPy from rat mGlu5 receptor expressed in HEK293A cells after 60 mins by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 254.26, ALogP 3.26, HBA 2, HBD 1, PSA 52.89, QED 0.89
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 = 8.78 nM (pChEMBL 8.0600004196167)
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 active p38alpha
Measurement: IC50 > 16700 nM (pChEMBL 4.7769999504089355)
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 active p38alpha
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 active p38alpha
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 478.55, ALogP 3.79, HBA 6, HBD 4, PSA 126.38, QED 0.41
Compound (SMILES): O=C(C1CCOC1)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: IWNSSSZVCTUKAL-KWODUOEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
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): 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 recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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 recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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 recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 100 nM (pChEMBL 7)
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 333 nM (pChEMBL 6.480000019073486)
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 expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 606.43, ALogP 8.41, HBA 6, HBD 1, PSA 88.69, QED 0.2
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(C(=O)C(C)(C)C)cc1
InChIKey: PIIBHVFIQOSICN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor ligand binding domain by two hybrid assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 266.34, ALogP 3.79, HBA 3, HBD 0, PSA 45.79, QED 0.78
Compound (SMILES): CCCc1cc(-c2cccc(Cl)c2)nc(C#N)n1
InChIKey: WAGDARZNQCGUPI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 265.32, ALogP 3.17, HBA 4, HBD 0, PSA 66.64, QED 0.8
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: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in CHO cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
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: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in CHO cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 596.83, ALogP 4.54, HBA 5, HBD 0, PSA 64.17, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CNC=O)c2)n1
InChIKey: CDWVSWIXDWYDRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 448.53, ALogP 3.18, HBA 5, HBD 4, PSA 117.15, QED 0.4
Compound (SMILES): CC(=O)NCC(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1
InChIKey: CRQBPOBTROOFCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 462.55, ALogP 3.57, HBA 5, HBD 4, PSA 117.15, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CNC(=O)c3ccccc3)c2)n1
InChIKey: QQVDBOJAHUNOKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 524.63, ALogP 4.86, HBA 5, HBD 4, PSA 117.15, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CNC(=O)c3cccnc3)c2)n1
InChIKey: OJAADYDFEXUCRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 525.61, ALogP 4.26, HBA 6, HBD 4, PSA 130.04, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCCNC3=O)c2)CCCCC1
InChIKey: ZKBURWOWKRJMHV-IZZNHLLZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 514.62, ALogP 3.74, HBA 4, HBD 4, PSA 93.7, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCCOCC3=O)c2)CCCCC1
InChIKey: PCWSXIPKKVFNIH-RRPNLBNLSA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 529.63, ALogP 3.58, HBA 5, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOCOC3)c2)CCCCC1
InChIKey: SNCUIVJNMNJXKM-WHWDJVTISA-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 516.63, ALogP 4.3, HBA 5, HBD 3, PSA 79.82, QED 0.46
Compound (SMILES): Fc1ccc(-c2[nH]cc(C3=C[C@@H]4CCCN4CC3)c2-c2ccncc2)cc1
InChIKey: KVBWUPVGVUIAIX-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 359.45, ALogP 5.13, HBA 2, HBD 1, PSA 31.92, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1OCc1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: IVCFYXJDUZMMKD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 579.36, ALogP 7.8, HBA 6, HBD 1, PSA 94.68, QED 0.22
Compound (SMILES): O=C(O)c1cccc(OCc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc2C(F)(F)F)c1
InChIKey: IFROONJBMYIHFK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 579.36, ALogP 7.8, HBA 6, HBD 1, PSA 94.68, QED 0.22
Compound (SMILES): O=C(O)c1ccc(OCc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc2C(F)(F)F)cc1
InChIKey: JOZXHDKXAOETJV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 579.36, ALogP 7.8, HBA 6, HBD 1, PSA 94.68, QED 0.22
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(/C(=N\O)C(C)(C)C)cc1
InChIKey: BNYATMGZJPIGMW-KNTRCKAVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor ligand binding domain by two hybrid assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 281.36, ALogP 3.79, HBA 4, HBD 1, PSA 61.31, QED 0.52
Compound (SMILES): CCCc1cc(-c2cccc(CC)c2)nc(C#N)n1
InChIKey: OQVCDUQURLATAT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 251.33, ALogP 3.53, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cccc(-c2cc(CCC)nc(C#N)n2)c1
InChIKey: UOEMJLRQPFDRNW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 265.36, ALogP 3.92, HBA 3, HBD 0, PSA 49.57, QED 0.82
Compound (SMILES): CCCc1cc(-c2cccc(C(C)C)c2)nc(C#N)n1
InChIKey: RBTCEAUSBIXELN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 265.36, ALogP 4.09, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(-c2cccc(CC(C)C)c2)nc(C#N)n1
InChIKey: BAZLTFGQIJMEDL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 279.39, ALogP 4.17, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cc(-c2cccc(OC(F)(F)F)c2)nc(C#N)n1
InChIKey: QKHTZBHYBVBKKM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 307.27, ALogP 3.87, HBA 4, HBD 0, PSA 58.8, QED 0.86
Compound (SMILES): CCCc1cc(-c2cccc(C3CC3)c2)nc(C#N)n1
InChIKey: BMVCVCAQOQNEAB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 263.34, ALogP 3.85, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(=O)c1cccnn1
InChIKey: DOVNDOSDULTCGE-QSVHXPHUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in CHO cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 624.82, ALogP 5.21, HBA 6, HBD 0, PSA 72.88, QED 0.4
Compound (SMILES): CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(=O)c1ncccn1
InChIKey: KBMKKADZRZDNII-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 = 10 nM (pChEMBL 8)
Descriptors: MW 624.82, ALogP 5.21, HBA 6, HBD 0, PSA 72.88, QED 0.4
Compound (SMILES): CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(=O)c1cnn(C(C)C)c1
InChIKey: HLKCUDXXFULFRD-MCYVLLSASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in CHO cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 654.89, ALogP 6.2, HBA 6, HBD 0, PSA 64.92, QED 0.32
Compound (SMILES): CC(=O)N(CC(CC(C)C)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)C
InChIKey: NRXOSRAXRKFLQU-CUBVPSHMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 534.74, ALogP 4.59, HBA 4, HBD 0, PSA 47.1, QED 0.49
Compound (SMILES): CCCCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIKey: CMLALAZUOVTKKV-HKUYNNGSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.5, ALogP 2.59, HBA 6, HBD 3, PSA 100.28, QED 0.54
Compound (SMILES): CCc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1
InChIKey: LBPUNEZWEHBQQO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from mGluR5 in rat brain
Measurement: Ki = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 269.28, ALogP 2.91, HBA 3, HBD 1, PSA 65.78, QED 0.93
Compound (SMILES): Cc1cn(CC(/C(=N/OC(=O)Nc2cccc(Cl)c2)C2CCCCC2)C2CCCCC2)cn1
InChIKey: ZAVTUWTWPMIAFP-QCWLDUFUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 471.05, ALogP 7.23, HBA 5, HBD 1, PSA 68.51, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1cccnc1)C1CCCCC1
InChIKey: MKAGCAHMEDTFSJ-GKPLWNPISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 468.04, ALogP 7.66, HBA 4, HBD 1, PSA 63.58, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1ccccn1)C1CCCCC1
InChIKey: QZKMKKMBLROWFC-GKPLWNPISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 468.04, ALogP 7.66, HBA 4, HBD 1, PSA 63.58, QED 0.26
Compound (SMILES): Cc1cc(C(=O)NCC(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)no1
InChIKey: ONEWAVSICKZADY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 529.6, ALogP 4.16, HBA 7, HBD 4, PSA 143.18, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CNC(=O)c3ccco3)c2)n1
InChIKey: MCRFFPYJPSMMMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 514.59, ALogP 4.45, HBA 6, HBD 4, PSA 130.29, QED 0.28
Compound (SMILES): CC(=O)NC(C)C(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1
InChIKey: GMJCCMACNPNZPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 476.58, ALogP 3.95, HBA 5, HBD 4, PSA 117.15, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: FEKMHFSHIMPSFV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at human NPY Y1 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 321.33, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCCOCC3)c2)CCCCC1
InChIKey: LKMGTFRKDSLFSR-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 515.65, ALogP 4.05, HBA 5, HBD 3, PSA 73.83, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCCO3)c2)CC1
InChIKey: DGXDCVZUXDMTLV-XAGPSQNTSA-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 444.52, ALogP 3.5, HBA 4, HBD 3, PSA 70.59, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3(C)CCCO3)c2)CC1
InChIKey: MPYBDRDFSBFESO-ZXABPTRBSA-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 458.55, ALogP 3.68, HBA 4, HBD 3, PSA 70.59, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCCCO3)c2)CC1
InChIKey: OPNYLVKDDWJTDR-ZXABPTRBSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 458.55, ALogP 3.89, HBA 4, HBD 3, PSA 70.59, QED 0.53
Compound (SMILES): CC(Oc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: OYQTZOXIZXROCL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 593.39, ALogP 8.36, HBA 6, HBD 1, PSA 94.68, QED 0.21
Compound (SMILES): CC(Oc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: KQLXPIYHRHYSJY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 593.39, ALogP 8.36, HBA 6, HBD 1, PSA 94.68, QED 0.21
Compound (SMILES): Clc1ccccc1-c1nn2c(-c3ccncc3)nnc2s1
InChIKey: PDGAJDYMZOGCSB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.77, ALogP 3.57, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): CCCc1cc(-c2cccc(C3CCC3)c2)nc(C#N)n1
InChIKey: OKUSXRJDJJJKGN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 277.37, ALogP 4.24, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: IIQHDIHUXYCPLT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 359.27, ALogP 5.01, HBA 3, HBD 0, PSA 49.57, QED 0.72
Compound (SMILES): CCCc1cc(-c2cc(C(F)(F)F)ccc2Cl)nc(C#N)n1
InChIKey: HFPVECNRVLSAHN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.72, ALogP 4.64, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cc(-c2ccc(F)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: NBGOOZKZGUKSAS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 309.27, ALogP 4.13, HBA 3, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): CC(C)CC(CN(C(C)C)S(C)(=O)=O)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIKey: PIZZMBOKKTYTAJ-MIGGUSAYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in CHO cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 570.79, ALogP 4.01, HBA 5, HBD 0, PSA 64.17, QED 0.45
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1cc[nH]c1)C1CCCCC1
InChIKey: HAXDBZSPUNQHFS-QCWLDUFUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 456.03, ALogP 7.59, HBA 3, HBD 2, PSA 66.48, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1ccco1)C1CCCCC1
InChIKey: CKSSNYFGADMUAC-XLVZBRSZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.01, ALogP 7.86, HBA 4, HBD 1, PSA 63.83, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1ccsc1)C1CCCCC1
InChIKey: XIHIRUKHULYCKB-XLVZBRSZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 473.08, ALogP 8.33, HBA 4, HBD 1, PSA 50.69, QED 0.25
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1cccs1)C1CCCCC1
InChIKey: ONJABMNQUFENNE-XLVZBRSZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.08, ALogP 8.33, HBA 4, HBD 1, PSA 50.69, QED 0.25
Compound (SMILES): CC(=O)NC1(C(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)CCCC1
InChIKey: DDEZUQPFAQQFFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 516.65, ALogP 4.88, HBA 5, HBD 4, PSA 117.15, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CNS(C)(=O)=O)c2)n1
InChIKey: WJVSWJYONNRMOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 498.61, ALogP 2.98, HBA 6, HBD 4, PSA 134.22, QED 0.38
Compound (SMILES): CC(=O)NCC(=O)N(C)Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1
InChIKey: AJMCDEOPRMUKQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.58, ALogP 3.91, HBA 5, HBD 3, PSA 108.36, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CN3CCCC3=O)c2)n1
InChIKey: QUBDMRPFBNAMJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of active p38alpha
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 488.59, ALogP 4.05, HBA 5, HBD 3, PSA 108.36, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3COCCO3)c2)CC1
InChIKey: NGSPCALCYZCXEJ-XAGPSQNTSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.52, ALogP 2.74, HBA 5, HBD 3, PSA 79.82, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CC4CC3CO4)c2)CC1
InChIKey: VVZYJILCHBDRDY-ZOOXZOTBSA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 471.55, ALogP 2.63, HBA 5, HBD 3, PSA 73.83, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CC4CCC3C4)c2)CC1
InChIKey: HBESBLSFMMMSSP-XUGQPUMOSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 469.58, ALogP 3.64, HBA 4, HBD 3, PSA 64.6, QED 0.52
Compound (SMILES): Nc1nccc(/C=C/c2ccccc2)n1
InChIKey: LNUXNUNUGIHCPA-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at human mGluR4 expressed in CHO-K1 cells
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 197.24, ALogP 2.23, HBA 3, HBD 1, PSA 51.8, QED 0.8
Compound (SMILES): CCCc1cc(-c2ccc(C)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: VVTIXYQVNYENBM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 305.3, ALogP 4.3, HBA 3, HBD 0, PSA 49.57, QED 0.85