lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIKey: RSLJXOVXVLVIOH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 361.83, ALogP 4.66, HBA 4, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): CCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIKey: RIXFOQNIWHLRBF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.86, ALogP 5.05, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): CCCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIKey: QIPZYKFTFMNIBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 389.88, ALogP 5.44, HBA 4, HBD 0, PSA 46.09, QED 0.56
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(CC1CC1)c1nnc(-c2cccc(F)c2)s1
InChIKey: NYJULCLWUPJDSH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 387.87, ALogP 5.05, HBA 4, HBD 0, PSA 46.09, QED 0.61
Compound (SMILES): CCCCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIKey: PSMXYQGGVJFTPF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.91, ALogP 5.83, HBA 4, HBD 0, PSA 46.09, QED 0.47
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc(CO)c2)s1
InChIKey: UXRWZDWRZKYLSH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.47, ALogP 5.16, HBA 5, HBD 1, PSA 66.32, QED 0.56
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(CO)cc2)s1
InChIKey: RDJSKIZYRGYPBH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 435.47, ALogP 5.16, HBA 5, HBD 1, PSA 66.32, QED 0.56
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc(CN3CCNCC3)c2)s1
InChIKey: ZLKLPWZVFQYCFB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.59, ALogP 5.08, HBA 6, HBD 1, PSA 61.36, QED 0.46
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(CN3CCNCC3)cc2)s1
InChIKey: VQWIBYWSNJDFMM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.59, ALogP 5.08, HBA 6, HBD 1, PSA 61.36, QED 0.46
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc(S(=O)(=O)NCCC(=O)O)c2)s1
InChIKey: BWBHJOSRBCKAGS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 556.59, ALogP 4.42, HBA 7, HBD 2, PSA 129.56, QED 0.36
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(S(=O)(=O)NCCC(=O)O)cc2)s1
InChIKey: FFTCVGLTTXXCKR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 556.59, ALogP 4.42, HBA 7, HBD 2, PSA 129.56, QED 0.36
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc(CN(C)C)c2)s1
InChIKey: OBEOZKRRBGGIJV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 462.54, ALogP 5.73, HBA 5, HBD 0, PSA 49.33, QED 0.43
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(CN(C)C)cc2)s1
InChIKey: POSKEGFQAIWVNT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 462.54, ALogP 5.73, HBA 5, HBD 0, PSA 49.33, QED 0.43
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3[nH]ccc23)s1
InChIKey: RFBSWFQQWBHWCG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 444.48, ALogP 6.15, HBA 4, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3c2ccn3C)s1
InChIKey: AUJUIOZTFOZLJZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.51, ALogP 6.16, HBA 5, HBD 0, PSA 51.02, QED 0.35
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3[nH]cc(Cl)c23)s1
InChIKey: HJPQXOBBZYMKQU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 478.93, ALogP 6.81, HBA 4, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(F)c3[nH]ccc23)s1
InChIKey: LBPNQIQFZXWLAX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 462.47, ALogP 6.29, HBA 4, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc3cc[nH]c3c2)s1
InChIKey: MHIAHLPSWOJNEE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.48, ALogP 6.15, HBA 4, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc3c(c2)CNC3)s1
InChIKey: DVTWRLJTHIGHHC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.5, ALogP 5.27, HBA 5, HBD 1, PSA 58.12, QED 0.56
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3ccoc23)s1
InChIKey: PABIYVOMJWVHFL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.47, ALogP 6.42, HBA 5, HBD 0, PSA 59.23, QED 0.34
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3c2ccn3CCC(=O)O)s1
InChIKey: UNVWJXYKCKGIGW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 516.55, ALogP 6.1, HBA 6, HBD 1, PSA 88.32, QED 0.29
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2ccc(CCC(=O)O)c3c2ccn3C)s1
InChIKey: ANXCDVJVRQJREN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 530.57, ALogP 6.18, HBA 6, HBD 1, PSA 88.32, QED 0.28
Compound (SMILES): CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3c2c(Cl)cn3CCC(=O)O)s1
InChIKey: ZYDJLZROFGHPGJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 550.99, ALogP 6.75, HBA 6, HBD 1, PSA 88.32, QED 0.25
Compound (SMILES): CCCCN(C(=O)C1CCCCC1)c1nnc(-c2cccc(F)c2)s1
InChIKey: RHRZUSLCVPROQS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.49, ALogP 5.06, HBA 4, HBD 0, PSA 46.09, QED 0.72
Compound (SMILES): N=C(N)c1cc(Br)c(OCCCCCOc2c(Br)cc(C(=N)N)cc2Br)c(Br)c1
InChIKey: IBLAVEOOWKZWIY-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human kallikrein 1
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 656.01, ALogP 5.93, HBA 4, HBD 4, PSA 118.2, QED 0.14
Compound (SMILES): N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3I)cc2)c(I)c1
InChIKey: YGBZFHXWPPQSHR-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human kallikrein 1
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 626.24, ALogP 4.62, HBA 4, HBD 4, PSA 118.2, QED 0.17
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(OC(=O)N2C(=O)[C@@H](Cc3ccc(O)cc3)[C@H]2C(=O)OCc2ccccc2)c1
InChIKey: FKCAMQRUDSXPPI-VMPREFPWSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of human kallikrein 3
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 565.58, ALogP 5.06, HBA 8, HBD 1, PSA 119.44, QED 0.22
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(CN)cc2)c1O
InChIKey: AOEVLQVAROUWBY-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of His6-tagged human kallikrein 6 harboring R74G, R76Q and N132Q mutant expressed in baculovirus infected insect sf9 cells by fluorescence analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 272.3, ALogP 2.11, HBA 4, HBD 3, PSA 84.58, QED 0.8
Compound (SMILES): NCc1ccc(NC(=O)c2cccc(Cl)c2O)cc1
InChIKey: MUNRTFZOAYTRRY-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of His6-tagged human kallikrein 6 harboring R74G, R76Q and N132Q mutant expressed in baculovirus infected insect sf9 cells by fluorescence analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 276.72, ALogP 2.76, HBA 3, HBD 3, PSA 75.35, QED 0.81
Compound (SMILES): NCc1ccc(NC(=O)c2ccc(Cl)cc2O)cc1
InChIKey: DRPMJWMHWVVIAM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of His6-tagged human kallikrein 6 harboring R74G, R76Q and N132Q mutant expressed in baculovirus infected insect sf9 cells by fluorescence analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 276.72, ALogP 2.76, HBA 3, HBD 3, PSA 75.35, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1
InChIKey: VHGJSQMLLKCCRY-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of His6-tagged human kallikrein 6 harboring R74G, R76Q and N132Q mutant expressed in baculovirus infected insect sf9 cells by fluorescence analysis
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 272.3, ALogP 2.11, HBA 4, HBD 3, PSA 84.58, QED 0.8
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OCCCCCCNC(=S)Nc3ccc(-c4c5cc(Br)c(=O)c(Br)c-5oc5c(Br)c(O)c(Br)cc45)c(C(=O)O)c3)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIKey: JGCOWRBRYSTBSP-PTXSNRDSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 4268.36
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@@H]3C[C@@H](CO)N(C(=O)CCCCCNC(=O)c4ccc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c4)C3)O2)c(=O)[nH]c1=O
InChIKey: YIXSVQYKKJOPJS-XKODXJPGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 4034.81
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)OCCCCCCNC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)O2)c(=O)[nH]c1=O
InChIKey: ILQDZDQRPNFMKO-JWOXJXCSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 3921.7
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OCCCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIKey: KHFVQBYEJJEIHG-IUECXGIESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 3952.78
Compound (SMILES): O=C(NCc1ccc(O)cc1O)c1cc(C23CC4CC(CC(C4)C2)C3)c(O)cc1O
InChIKey: DHXXJPGHCYCRET-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.48, ALogP 3.91, HBA 5, HBD 5, PSA 110.02, QED 0.53
Compound (SMILES): COc1cc(O)c(C(=O)NCc2ccc(O)cc2O)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: SQCLSKGGXIWWPU-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.51, ALogP 4.21, HBA 5, HBD 4, PSA 99.02, QED 0.58
Compound (SMILES): COc1cc(OC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NCc1ccc(O)cc1O
InChIKey: WDLDXQVTSRCDMN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 437.54, ALogP 4.51, HBA 5, HBD 3, PSA 88.02, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(O)cc2O)c(O)c1
InChIKey: RSHXFCVZSXFPQB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 289.29, ALogP 1.74, HBA 5, HBD 4, PSA 99.02, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(O)cc2O)c(OC)c1
InChIKey: UOMNJDMXTKDBGJ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 303.31, ALogP 2.04, HBA 5, HBD 3, PSA 88.02, QED 0.79
Compound (SMILES): O=C(NCc1ccc(O)cc1O)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIKey: FXWMRZHJFYXBFU-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.48, ALogP 4.2, HBA 4, HBD 4, PSA 89.79, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(O)cc2O)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: MZAJLDVRKVEVKU-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.51, ALogP 4.5, HBA 4, HBD 3, PSA 78.79, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cccc(NC(=O)Nc2ccccc2C)c1
InChIKey: QPRZJIMXMVWCAO-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human recombinant DDX3 helicase activity expressed in Escherichia coli assessed as conversion of a 6-FAM-labeled double stranded RNA in to single stranded nucleic acid by laser scanning densitometric analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 374.44, ALogP 5.59, HBA 2, HBD 4, PSA 82.26, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cc2ccccc2o1
InChIKey: GDEGWMCLQDGQFV-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human recombinant DDX3 helicase activity expressed in Escherichia coli assessed as conversion of a 6-FAM-labeled double stranded RNA in to single stranded nucleic acid by laser scanning densitometric analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 353.38, ALogP 5.23, HBA 3, HBD 2, PSA 70.92, QED 0.47
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=CC(c2ccccc2)=NN=C(c2ccccc2)C1
InChIKey: ATGYLJWRECLQKW-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human recombinant DDX3 helicase activity expressed in Escherichia coli assessed as conversion of a 6-FAM-labeled double stranded RNA in to single stranded nucleic acid by laser scanning densitometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 375.48, ALogP 6.16, HBA 2, HBD 1, PSA 40.51, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: MSBVHIWAXMMCPU-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human recombinant DDX3 helicase activity expressed in Escherichia coli assessed as conversion of a 6-FAM-labeled double stranded RNA in to single stranded nucleic acid by laser scanning densitometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 271.28, ALogP 3.55, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cccc(N)c1
InChIKey: IPFIMHAQYQWDJI-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human recombinant DDX3 helicase activity expressed in Escherichia coli assessed as conversion of a 6-FAM-labeled double stranded RNA in to single stranded nucleic acid by laser scanning densitometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 241.29, ALogP 3.22, HBA 2, HBD 3, PSA 67.15, QED 0.71
Compound (SMILES): Nc1cccc(NC(=O)Nc2cccc(N)c2)c1
InChIKey: IKLYNYSRJGANON-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human recombinant DDX3 helicase activity expressed in Escherichia coli assessed as conversion of a 6-FAM-labeled double stranded RNA in to single stranded nucleic acid by laser scanning densitometric analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 242.28, ALogP 2.5, HBA 3, HBD 4, PSA 93.17, QED 0.61
Compound (SMILES): CC(C)[C@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: PLLATLJFWFCODP-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHSR1a receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 540.66, ALogP 4.68, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): CC(C)[C@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccc(F)cc3)cc2C1=O
InChIKey: BWVHXCHDAOGKGE-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 558.65, ALogP 4.82, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): Cc1ccc(Oc2ccc3c(c2)C(=O)N([C@@H](C(=O)NC2CCN(Cc4ccccc4)CC2)C(C)C)CC(=O)N3)cc1
InChIKey: QVEGMCJLEPRERY-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 554.69, ALogP 4.99, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): Cc1ccccc1Oc1ccc2c(c1)C(=O)N([C@@H](C(=O)NC1CCN(Cc3ccccc3)CC1)C(C)C)CC(=O)N2
InChIKey: JVPYQWAUFBCKIC-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 554.69, ALogP 4.99, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): CC(C)[C@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3cccc(Cl)c3)cc2C1=O
InChIKey: FOKFZUQDVUMTPR-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 575.11, ALogP 5.33, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2C1=O
InChIKey: PVAHDYWWVLMYMW-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 575.11, ALogP 5.33, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): COc1ccccc1Oc1ccc2c(c1)C(=O)N([C@@H](C(=O)NC1CCN(Cc3ccccc3)CC1)C(C)C)CC(=O)N2
InChIKey: RETQZFVCPCRUGB-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 570.69, ALogP 4.69, HBA 6, HBD 2, PSA 100.21, QED 0.39
Compound (SMILES): COc1cccc(Oc2ccc3c(c2)C(=O)N([C@@H](C(=O)NC2CCN(Cc4ccccc4)CC2)C(C)C)CC(=O)N3)c1
InChIKey: JDIQACPMCKGRIX-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 570.69, ALogP 4.69, HBA 6, HBD 2, PSA 100.21, QED 0.39
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)C(=O)N([C@@H](C(=O)NC2CCN(Cc4ccccc4)CC2)C(C)C)CC(=O)N3)cc1
InChIKey: QGNAUHRUBJPYAG-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 570.69, ALogP 4.69, HBA 6, HBD 2, PSA 100.21, QED 0.39
Compound (SMILES): Cc1cc(F)ccc1Oc1ccc2c(c1)C(=O)N([C@@H](C(=O)NC1CCN(Cc3ccccc3)CC1)C(C)C)CC(=O)N2
InChIKey: VFIJKLBXXCLTKD-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 572.68, ALogP 5.13, HBA 5, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): Cc1cccc(C)c1Oc1ccc2c(c1)C(=O)N([C@@H](C(=O)NC1CCN(Cc3ccccc3)CC1)C(C)C)CC(=O)N2
InChIKey: OIYJAXKZJUEIPA-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 568.72, ALogP 5.3, HBA 5, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): O=C1CN(CC(=O)NC2CCN(Cc3ccccc3)CC2)C(=O)c2cc(Oc3ccccc3)ccc2N1
InChIKey: PLPRNQUYEYBZBC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 498.58, ALogP 3.65, HBA 5, HBD 2, PSA 90.98, QED 0.52
Compound (SMILES): O=C1CN([C@@H](C(=O)NC2CCN(Cc3ccccc3)CC2)C2CC2)C(=O)c2cc(Oc3ccccc3)ccc2N1
InChIKey: FYALXMSHRVYJDG-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 538.65, ALogP 4.43, HBA 5, HBD 2, PSA 90.98, QED 0.44
Compound (SMILES): CC(C)[C@@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: PLLATLJFWFCODP-PMERELPUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 540.66, ALogP 4.68, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): CC(C)[C@H](C(=O)NC1CCC(Cc2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: NLPWMVXZPZZIJG-KKMOIRBGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.68, ALogP 5.82, HBA 4, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)N1CCC(NCc2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: QOYPTFUOXKMAAG-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.66, ALogP 4.68, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): CC(C)[C@H](C(=O)N1CCC(N[C@H](C)c2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: ARZUYFDFMKIKHV-SLGOVJDISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 554.69, ALogP 5.24, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): CC(C)[C@H](C(=O)N1CCC(NC(C)(C)c2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: QBRFXGBZRKRRSD-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 568.72, ALogP 5.41, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)N1CCC(N[C@H](C)C2CCCCC2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: FMBRHZYZHKAXIP-SLGOVJDISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 560.74, ALogP 5.45, HBA 5, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)N1CCC(NCCC2CCCCC2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: OHPJYPPMOLTMNO-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 560.74, ALogP 5.45, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): CC(C)[C@H](C(=O)N1CCC(NCCC2CCOCC2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: OKVSGEHKMMWDCX-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 562.71, ALogP 4.3, HBA 6, HBD 2, PSA 100.21, QED 0.47
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1
InChIKey: LSCDASKRTAGEIR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of His6-tagged human kallikrein 6 harboring R74G, R76Q and N132Q mutant expressed in baculovirus infected insect sf9 cells by fluorescence analysis
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 286.33, ALogP 2.5, HBA 4, HBD 3, PSA 84.58, QED 0.79
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1
InChIKey: LVTVCHWERJGDGL-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of His6-tagged human kallikrein 6 harboring R74G, R76Q and N132Q mutant expressed in baculovirus infected insect sf9 cells by fluorescence analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 285.35, ALogP 2.17, HBA 4, HBD 3, PSA 78.59, QED 0.8
Compound (SMILES): NCc1ccc(NC(=O)c2ccc(N)cc2O)cc1
InChIKey: IHIDUPQTYLGLJR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of His6-tagged human kallikrein 6 harboring R74G, R76Q and N132Q mutant expressed in baculovirus infected insect sf9 cells by fluorescence analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 257.29, ALogP 1.69, HBA 4, HBD 4, PSA 101.37, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(O)c(C(=O)Nc2ccc(CN)cc2)c1
InChIKey: SVSGGNNTSJRRTJ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of His6-tagged human kallikrein 6 harboring R74G, R76Q and N132Q mutant expressed in baculovirus infected insect sf9 cells by fluorescence analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 298.39, ALogP 3.4, HBA 3, HBD 3, PSA 75.35, QED 0.81
Compound (SMILES): NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc2nccn2Cc2ccccc2)cc1
InChIKey: DMRCMJXUFJLJKH-UHFFFAOYSA-O
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of His6-tagged human kallikrein 6 harboring R74G, R76Q and N132Q mutant expressed in baculovirus infected insect sf9 cells by fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.49, ALogP 2.68, HBA 5, HBD 3, PSA 97.05, QED 0.41
Compound (SMILES): Cc1cc2c(n1-c1ccc3c(N)ncnc3c1)CC(C)(C)CC2=O
InChIKey: GZYLTCACCHHUBR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA
Measurement: IC50 = 9974 nM (pChEMBL 5)
Descriptors: MW 320.4, ALogP 3.47, HBA 5, HBD 1, PSA 73.8, QED 0.74
Compound (SMILES): Cc1cn(-c2ccc3c(N)ncnc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: GCDCTISRNJFNAZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 320.4, ALogP 3.47, HBA 5, HBD 1, PSA 73.8, QED 0.74
Compound (SMILES): Cc1nn(-c2ccc3c(N)ncnc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: KXPMFHBHSVJEJF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA
Measurement: IC50 = 5813 nM (pChEMBL 5.239999771118164)
Descriptors: MW 321.38, ALogP 2.86, HBA 6, HBD 1, PSA 86.69, QED 0.74
Compound (SMILES): Cc1nc(N)c2ccc(-n3cc(C)c4c3CC(C)(C)CC4=O)cc2n1
InChIKey: YDFQFHIQJUIYBH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 334.42, ALogP 3.77, HBA 5, HBD 1, PSA 73.8, QED 0.73
Compound (SMILES): Cc1cn(-c2ccc3c(N)nc(N)nc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: FVMXVFZACNXLHD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA
Measurement: IC50 = 1898 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.41, ALogP 3.05, HBA 6, HBD 2, PSA 99.82, QED 0.71
Compound (SMILES): Cc1cn(-c2cc(F)c3c(N)ncnc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: CGQZDFCBQLVLJK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.39, ALogP 3.61, HBA 5, HBD 1, PSA 73.8, QED 0.74
Compound (SMILES): Cc1cn(-c2ccc3c(N)ncnc3c2F)c2c1C(=O)CC(C)(C)C2
InChIKey: UZANTPGYBJWKPB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 338.39, ALogP 3.61, HBA 5, HBD 1, PSA 73.8, QED 0.74
Compound (SMILES): CCCCOc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12
InChIKey: BUUQUJYPNFCHTQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA
Measurement: IC50 = 7369 nM (pChEMBL 5.130000114440918)
Descriptors: MW 392.5, ALogP 4.65, HBA 6, HBD 1, PSA 83.03, QED 0.64
Compound (SMILES): CCCCNc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12
InChIKey: YIHUCYQGKHTWKR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA
Measurement: IC50 = 7752 nM (pChEMBL 5.110000133514404)
Descriptors: MW 391.52, ALogP 4.68, HBA 6, HBD 2, PSA 85.83, QED 0.62
Compound (SMILES): CCCCSc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12
InChIKey: JWMNNGKBRMWHGI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.57, ALogP 5.36, HBA 6, HBD 1, PSA 73.8, QED 0.45
Compound (SMILES): C=CCSc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12
InChIKey: GAGAVIWEYLYMIO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA
Measurement: IC50 = 3655 nM (pChEMBL 5.440000057220459)
Descriptors: MW 392.53, ALogP 4.74, HBA 6, HBD 1, PSA 73.8, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3c(N)ncnc3c2SCCN)c2c1C(=O)CC(C)(C)C2
InChIKey: QLLRSXADVRQNHU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.53, ALogP 3.52, HBA 7, HBD 2, PSA 99.82, QED 0.66
Compound (SMILES): Cc1cn(-c2ccc3cnc(N)nc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: WNWIFHZSRZKCEI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.4, ALogP 3.47, HBA 5, HBD 1, PSA 73.8, QED 0.74
Compound (SMILES): Cc1cn(-c2ccc3c(C)nc(N)nc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: CMSOUOVTKNTIQH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 334.42, ALogP 3.77, HBA 5, HBD 1, PSA 73.8, QED 0.73
Compound (SMILES): Cc1c2c(n(-c3ccc4c(N)ncnc4c3)c1C)CC(C)(C)CC2=O
InChIKey: ULVOSIZKLPPTGZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.42, ALogP 3.77, HBA 5, HBD 1, PSA 73.8, QED 0.73
Compound (SMILES): CCc1nn(-c2ccc3c(N)ncnc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: UCXOKDUYRUVPEW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.41, ALogP 3.12, HBA 6, HBD 1, PSA 86.69, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc4c(N)ncnc4c3)c2C1
InChIKey: FWLCMMDYOTYCHR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA
Measurement: IC50 = 16960 nM (pChEMBL 4.769999980926514)
Descriptors: MW 375.35, ALogP 3.57, HBA 6, HBD 1, PSA 86.69, QED 0.7
Compound (SMILES): Cc1nn(-c2ccc3c(N)ncnc3c2F)c2c1C(=O)CC(C)(C)C2
InChIKey: YEPLICZTALULEF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA
Measurement: IC50 = 3783 nM (pChEMBL 5.420000076293945)
Descriptors: MW 339.37, ALogP 3, HBA 6, HBD 1, PSA 86.69, QED 0.74
Compound (SMILES): CCSc1cc(-n2cc(C)c3c2CC(C)(C)CC3=O)cc2nc(N)nc(N)c12
InChIKey: WPLHMVSRQSBZGM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA
Measurement: IC50 = 16840 nM (pChEMBL 4.769999980926514)
Descriptors: MW 395.53, ALogP 4.16, HBA 7, HBD 2, PSA 99.82, QED 0.65
Compound (SMILES): COc1cc(-n2cc(C)c3c2CC(C)(C)CC3=O)cc2ncnc(N)c12
InChIKey: UPBXXAQSXMZZBY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.42, ALogP 3.47, HBA 6, HBD 1, PSA 83.03, QED 0.76
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: KQTQQJVFFASAJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-HT2A receptor expressed in CHO-K1 cells at 0.1 and 1 uM
Measurement: Ki = 18340 nM (pChEMBL 4.739999771118164)
Descriptors: MW 397.87, ALogP 5.59, HBA 1, HBD 3, PSA 60.68, QED 0.36
Compound (SMILES): COc1ccc(-c2nsc(NC(=O)[C@@H]3C[C@H]3C)c2C)cc1
InChIKey: HSEURPKENJFQMI-NOZJJQNGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Allosteric antagonist activity at human recombinant mGluR1 expressed in AV12 cells assessed as intracellular calcium concentration using Fluo-3 dye by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 302.4, ALogP 3.72, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccc(-c2nsc(NC(=O)[C@H]3C[C@@H]3C)c2C)cc1
InChIKey: HSEURPKENJFQMI-ZANVPECISA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Allosteric antagonist activity at human recombinant mGluR1 expressed in AV12 cells assessed as intracellular calcium concentration using Fluo-3 dye by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 302.4, ALogP 3.72, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1c(-c2ccccc2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIKey: UTDCZGDLGDVTAF-BXKDBHETSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Allosteric antagonist activity at human recombinant mGluR1 expressed in AV12 cells assessed as intracellular calcium concentration using Fluo-3 dye by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 272.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCOc1ccc(-c2nsc(NC(=O)[C@@H]3C[C@H]3C)c2C)cc1
InChIKey: MSOYXZGDANCFCO-QMTHXVAHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Allosteric antagonist activity at human recombinant mGluR1 expressed in AV12 cells assessed as intracellular calcium concentration using Fluo-3 dye by FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 316.43, ALogP 4.11, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1ccc(-c2nsc(NC(=O)[C@@H]3C[C@H]3C)c2C)cc1F
InChIKey: OVLFPONZEJZITI-LDYMZIIASA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Allosteric antagonist activity at human recombinant mGluR1 expressed in AV12 cells assessed as intracellular calcium concentration using Fluo-3 dye by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 320.39, ALogP 3.86, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Cc1c(-c2ccc(F)cc2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIKey: OYDXPFDAFAUMMU-PRHODGIISA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Allosteric antagonist activity at human recombinant mGluR1 expressed in AV12 cells assessed as intracellular calcium concentration using Fluo-3 dye by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 290.36, ALogP 3.85, HBA 3, HBD 1, PSA 41.99, QED 0.93