lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: UQSBTUBDCSFPOT-DHDCSXOGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.49, ALogP 2.51, HBA 7, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C#N)c1ccccc1
InChIKey: QZYDBDVUQGBCBJ-JOMOKYIYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 742.87, ALogP 2.41, HBA 9, HBD 4, PSA 196.03, QED 0.25
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](CO)c1ccccc1
InChIKey: ZKAQIUCIWWKTNI-JOMOKYIYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 747.89, ALogP 1.88, HBA 9, HBD 5, PSA 192.47, QED 0.2
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCS2(=O)=O)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1
InChIKey: SWYZTWZANFNIEH-NOPNBXNPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 823.03, ALogP 1.85, HBA 10, HBD 4, PSA 200.39, QED 0.22
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1
InChIKey: WAPHEFLBNZZWES-LDHMZCSXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 748.92, ALogP 1.92, HBA 9, HBD 4, PSA 175.48, QED 0.24
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCN2S(=O)(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1
InChIKey: KSUYRVMUIWFBPU-BXZKJYCKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 914.14, ALogP 3.13, HBA 10, HBD 4, PSA 203.63, QED 0.16
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(N)=O
InChIKey: KEWMKDIYUQWFDH-PDNXYAFSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 598.74, ALogP 2.18, HBA 7, HBD 3, PSA 157.13, QED 0.41
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: ATNKVOYJWNCVQT-GUSJKBSCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 742.91, ALogP 2.56, HBA 9, HBD 5, PSA 215.33, QED 0.17
Compound (SMILES): C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2
InChIKey: JMQLVAREPUAGLB-NUNHRSAASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 638.81, ALogP 3, HBA 7, HBD 3, PSA 143.14, QED 0.28
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: UKCYEDWUCSUQHI-UYEJHXQVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 817, ALogP 2.76, HBA 9, HBD 4, PSA 192.55, QED 0.23
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc21
InChIKey: BOAKPHNCXBGLGI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 357.37, ALogP 1.57, HBA 6, HBD 2, PSA 106.32, QED 0.7
Compound (SMILES): CCOC(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3CCCOC)cc1
InChIKey: JMIICIZEKBOKPD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 415.45, ALogP 1.67, HBA 8, HBD 1, PSA 104.55, QED 0.42
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(-c4cc(Br)c(OCC(=O)O)c(Br)c4)nocc2-3)cc1
InChIKey: UVGZBVCWDUAYDU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against recombinant human PTP1B
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 561.18, ALogP 5.67, HBA 6, HBD 1, PSA 98.86, QED 0.29
Compound (SMILES): COc1ccc2cc(C(c3ccc(Cl)cc3)n3cncn3)oc2c1
InChIKey: NSSXLAQTZVKYHU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 339.78, ALogP 4.32, HBA 5, HBD 0, PSA 53.08, QED 0.56
Compound (SMILES): O=C1/C(=C/c2cc(F)c(F)cc2F)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: KOTPTSBSLSFZHB-AUWJEWJLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.45, ALogP 3.2, HBA 5, HBD 1, PSA 66.48, QED 0.46
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CC[N@@+]2(C)CCC[C@@H]12.[I-]
InChIKey: MDLHHOYFXIQIGQ-LLOHZTEESA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 338.86, ALogP 2.29, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): CS(=O)(=O)NN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)SC1=S
InChIKey: UNWQSTMBUVBKLX-UITAMQMPSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.3, ALogP 2.66, HBA 5, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CN1CCN(CCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: JNAZGEGXKHNDBG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory activity against ALK
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.53, ALogP 3.23, HBA 7, HBD 2, PSA 87.16, QED 0.58
Compound (SMILES): CCOC(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OC
InChIKey: CEFLYJWUMXCSCC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.39, ALogP 1.18, HBA 8, HBD 1, PSA 104.55, QED 0.64
Compound (SMILES): NCCc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIKey: NMRKJTPVKAFIII-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 732.86, ALogP 5.1, HBA 3, HBD 2, PSA 55.48, QED 0.43
Compound (SMILES): Cc1nc(C#Cc2ccc(OS(C)(=O)=O)nc2)cs1
InChIKey: IKHDWVPOIDWXRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 294.36, ALogP 1.58, HBA 6, HBD 0, PSA 69.15, QED 0.62
Compound (SMILES): Cc1nc(C#Cc2ccc(Cl)nc2)cs1
InChIKey: PYMPQHSJRUVZKT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.71, ALogP 2.9, HBA 3, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)c(Cl)c2)SC(=S)N1NS(=O)(=O)c1cccs1
InChIKey: AMDNKPSEVFAXTQ-XFFZJAGNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.4, ALogP 4.15, HBA 6, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12
InChIKey: QDTWANUYGDJQMC-NHYWBVRUSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]GR65630 from 5HT3 receptor in brain cortex from Wistar rat
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.85, ALogP 2.54, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cc(Cl)cc(Cl)c1
InChIKey: SRQGNVGPGIJUKJ-XHDPSFHLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 357.31, ALogP 4.53, HBA 3, HBD 1, PSA 52.89, QED 0.62
Compound (SMILES): O=C(NCCCn1ccnc1)C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CCCCC1
InChIKey: HDGVZUWMGHDPLU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Anchorage-independent growth of transformed NIH3T3 cells in soft agar
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 669.07, ALogP 5.12, HBA 6, HBD 2, PSA 95.39, QED 0.34
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cccc(Br)c1
InChIKey: DYWPGWVSIKYWOU-SWLSCSKDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 367.31, ALogP 3.99, HBA 3, HBD 1, PSA 52.89, QED 0.63
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1/C=C\c1ccccc1
InChIKey: UREZPBLTPAETBD-JVSIQZEQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 268.36, ALogP 3.15, HBA 2, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): CSc1ccc(-c2ccccc2[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIKey: UKQULZSZDDFLST-LEWJYISDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 364.51, ALogP 4.99, HBA 3, HBD 1, PSA 52.89, QED 0.6
Compound (SMILES): O=C1/C(=C/c2ccc(Br)cc2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: DMGRPZIUVKNGBN-UVTDQMKNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 455.38, ALogP 3.54, HBA 5, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): O=C1/C(=C/c2cc(F)ccc2F)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: LMHPCXRZMUZWLR-ZROIWOOFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.46, ALogP 3.06, HBA 5, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): O=C1C(c2ccccc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: BSXSYORWCBQRQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 397.26, ALogP 5.71, HBA 2, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): O=C1C(c2ccccc2)N(c2cccc(Cl)c2)C(=O)N1c1cccc(Cl)c1
InChIKey: FWYLGZWGRACSJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 397.26, ALogP 5.71, HBA 2, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): CCCCS(=O)(=O)NN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)SC1=S
InChIKey: RSVHLESONZNEEH-WQLSENKSSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 425.38, ALogP 3.83, HBA 5, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): C/C(=C1/SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O)c1ccc(Cl)c(Cl)c1
InChIKey: RQZHZSVUQYCIGJ-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 459.4, ALogP 4.48, HBA 5, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1
InChIKey: OMBVNFXWGGZJGQ-TWGQIWQCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.35, ALogP 1.77, HBA 5, HBD 1, PSA 55.56, QED 0.38
Compound (SMILES): O=C1C(c2ccccc2)N(c2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1
InChIKey: ROASQEPZAKGACK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 486.16, ALogP 5.93, HBA 2, HBD 0, PSA 40.62, QED 0.43
Compound (SMILES): COc1ccc(N2C(=O)C(c3ccccc3)N(c3ccc(OC)cc3)C2=O)cc1
InChIKey: YHEDEADKZYYKCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 6456 nM (pChEMBL 5.190000057220459)
Descriptors: MW 388.42, ALogP 4.42, HBA 4, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): NCCc1ccc(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: RKRRCKUQQDVLGU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 481.07, ALogP 3.89, HBA 3, HBD 2, PSA 55.48, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncccc1OCc1ccccc1
InChIKey: PFMMAQSZJDBKOE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 319.36, ALogP 4.3, HBA 3, HBD 2, PSA 63.25, QED 0.74
Compound (SMILES): CCOC(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(CC)c(=O)n3CCCOC)cc1
InChIKey: XJNVMLHWNUVXEY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 429.47, ALogP 2.16, HBA 8, HBD 1, PSA 104.55, QED 0.39
Compound (SMILES): O=C1C(c2ccccc2)N(c2ccccc2)C(=S)N1c1ccccc1
InChIKey: UYQTYRZYAZXKMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 344.44, ALogP 4.57, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): NCCc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIKey: UUAAZUKOEVNCRA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 606.97, ALogP 4.5, HBA 3, HBD 2, PSA 55.48, QED 0.5
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ncccc4O)cc3)cc2n(CCC)c1=O
InChIKey: DRBWKAFKKDSUAN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.52, ALogP 3.1, HBA 8, HBD 3, PSA 131.24, QED 0.34
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: HXXVITOQQVLVOJ-WVTVKIKESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 790.96, ALogP 2.22, HBA 9, HBD 4, PSA 192.55, QED 0.25
Compound (SMILES): COc1cc(OCC(=O)O)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: BAEUNQMUGMIFSH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 359.34, ALogP 0.7, HBA 7, HBD 2, PSA 115.55, QED 0.69
Compound (SMILES): CCOC(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)c(OC)c1
InChIKey: JVSQRHCPNXIRGD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 387.39, ALogP 1.18, HBA 8, HBD 1, PSA 104.55, QED 0.64
Compound (SMILES): NCCc1ccc(Oc2cc(I)c(O)c(I)c2)cc1
InChIKey: JNKNXEJLUBMMOQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.07, ALogP 3.89, HBA 3, HBD 2, PSA 55.48, QED 0.65
Compound (SMILES): NCCc1ccc(Oc2ccc(O)c(I)c2)cc1
InChIKey: HCYGDNGLWSZCCA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.17, ALogP 3.29, HBA 3, HBD 2, PSA 55.48, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1ncccc1OCc1ccccc1
InChIKey: HOOPYBWMXMCQQZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 353.81, ALogP 4.96, HBA 3, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2ncccc2OCc2ccccc2)c1
InChIKey: SANNIOQAIFBYQZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 391.43, ALogP 4.48, HBA 5, HBD 2, PSA 89.55, QED 0.58
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)c4c(NC(=O)O)[nH]c(=O)n(C)c4=O)cc3)cc2n(CCC)c1=O
InChIKey: PDFGJPCUSITVSI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 552.54, ALogP 1.72, HBA 10, HBD 4, PSA 190.28, QED 0.21
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cccc(O)c1
InChIKey: ZZMQUHKNSLYCST-SWLSCSKDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 304.42, ALogP 2.93, HBA 4, HBD 2, PSA 73.12, QED 0.65
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2ncccc2OCc2ccccc2)c1
InChIKey: AYOOROAHMSHPEO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 377.4, ALogP 4.09, HBA 5, HBD 2, PSA 89.55, QED 0.63
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1ncccc1OCc1ccccc1
InChIKey: WTLQFNFZJIVVKO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 363.37, ALogP 4, HBA 4, HBD 3, PSA 100.55, QED 0.61
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccn4)cc3)cc2n(CCC)c1=O
InChIKey: MKJDYAUCMPAWMT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 461.52, ALogP 3.39, HBA 7, HBD 2, PSA 111.01, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccccc2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: YMWXQEPXNNIXDH-KAMYIIQDSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 376.48, ALogP 2.78, HBA 5, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): O=C1/C(=C/c2cccnc2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: XIXDZWZPDINDFE-LCYFTJDESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 377.47, ALogP 2.18, HBA 6, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): COc1ccc2cc(C(c3ccc([N+](=O)[O-])cc3)n3cncn3)oc2c1
InChIKey: YXCBVWXENGIHRM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 350.33, ALogP 3.58, HBA 7, HBD 0, PSA 96.22, QED 0.4
Compound (SMILES): NCCc1ccc(OCc2ccccc2)cc1
InChIKey: MKKMZZXGIORPMU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 227.31, ALogP 2.77, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): COc1ccc2cc(C(c3ccc(F)cc3)n3cncn3)oc2c1
InChIKey: OIGKCDATUYCETC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 323.33, ALogP 3.81, HBA 5, HBD 0, PSA 53.08, QED 0.57
Compound (SMILES): COc1ccc2cc(C(c3ccc(C#N)cc3)n3cncn3)oc2c1
InChIKey: JBMZMMJSVSGYOU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 330.35, ALogP 3.54, HBA 6, HBD 0, PSA 76.87, QED 0.57
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2F)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: XETOEHXZMNCIGL-ZSOIEALJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.46, ALogP 3.06, HBA 5, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)C(=O)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: SGCOMMNJQDAQNU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.53, ALogP 3.28, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): NCCc1ccc(OCCc2ccccc2)cc1
InChIKey: QLJSJIVUWMUMMG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 241.33, ALogP 2.81, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S
InChIKey: CVCXAQTYHMLKTF-YVMONPNESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 281.32, ALogP 1.67, HBA 6, HBD 1, PSA 89.47, QED 0.22
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIKey: VGKYCYJXUJDIAE-YFHOEESVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.8, ALogP 3.56, HBA 3, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): NCCc1ccc(OCCCc2ccccc2)cc1
InChIKey: WGNXMGAAUHGHEO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 255.36, ALogP 3.2, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1nc2ccccc2s1
InChIKey: ZMHWDVONIPTDRB-QWHCGFSZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.49, ALogP 3.83, HBA 5, HBD 1, PSA 65.78, QED 0.66
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)C1(c2ccccc2)CCCC1
InChIKey: OQTRBKFDOSHNIO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.61, ALogP 4.98, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)C1Cc2ccccc2C1
InChIKey: BQBMZNVZWINVIR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.56, ALogP 3.89, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCc1[nH]c2nc(N)nc(O)c2c1Sc1c(C)cccc1C
InChIKey: JJILJYVWFOYCRH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human TS
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 314.41, ALogP 3.58, HBA 5, HBD 3, PSA 87.82, QED 0.69
Compound (SMILES): NCCc1ccc(OCCCCc2ccccc2)cc1
InChIKey: XCDYTUBZSSNKSO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 269.39, ALogP 3.59, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1nc2ccccc2o1
InChIKey: KIIFUHXEHAZLMN-QWHCGFSZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 329.43, ALogP 3.37, HBA 5, HBD 1, PSA 78.92, QED 0.67
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ncccn1
InChIKey: PCSANLGBUPAFSL-NWDGAFQWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 290.39, ALogP 2.01, HBA 5, HBD 1, PSA 78.67, QED 0.51
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1nccs1
InChIKey: NJHHCTDPXYFXAP-WDEREUQCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 295.43, ALogP 2.68, HBA 5, HBD 1, PSA 65.78, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=S)S/C(=C\c3ccc(Cl)c(Cl)c3)C2O)cc1
InChIKey: ADWCMQCXRHJYSN-DHDCSXOGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.42, ALogP 4.19, HBA 5, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CCc1[nH]c2nc(N)nc(O)c2c1Sc1cccc2ccccc12
InChIKey: JXSGYCRLEZHXSG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human TS
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 336.42, ALogP 4.11, HBA 5, HBD 3, PSA 87.82, QED 0.52
Compound (SMILES): CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc2ccccc2c1
InChIKey: GWFWUVLSFKBNLH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human TS
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 336.42, ALogP 4.11, HBA 5, HBD 3, PSA 87.82, QED 0.52
Compound (SMILES): C#Cc1ccc(C#Cc2csc(C)n2)cn1
InChIKey: IJVLKBYSNPSSMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 224.29, ALogP 2.23, HBA 3, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): C=Cc1ccc(C#Cc2csc(C)n2)cn1
InChIKey: FEWYFDSOTZFXLM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.3, ALogP 2.89, HBA 3, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): COc1ncccc1C#Cc1csc(C)n1
InChIKey: RSYUKVLYKZHGIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 230.29, ALogP 2.25, HBA 4, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): Cc1nc(C#Cc2cccnc2OS(C)(=O)=O)cs1
InChIKey: RVBDTECNRILWEN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.36, ALogP 1.58, HBA 6, HBD 0, PSA 69.15, QED 0.62
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1nnc(-c2ccncc2)o1
InChIKey: SGRPFTQEKZGSCN-UONOGXRCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 357.44, ALogP 2.67, HBA 7, HBD 1, PSA 104.7, QED 0.63
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: CPHGKPQGRXQFMR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.99, ALogP 5.7, HBA 3, HBD 1, PSA 45.48, QED 0.49
Compound (SMILES): O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1
InChIKey: MAKMQGKJURAJEN-RUZDIDTESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 433.6, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): COc1ccccc1/C=C\C(=O)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: XWZAXTMSNMGCNP-QXMHVHEDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.55, ALogP 4.19, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): Cc1nc(C#Cc2cccnc2Cl)cs1
InChIKey: QLWMJSFCHZCXRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 234.71, ALogP 2.9, HBA 3, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): C#Cc1ncccc1C#Cc1csc(C)n1
InChIKey: MUGLKLPMORPOEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 224.29, ALogP 2.23, HBA 3, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): Cc1nc(/C=C/c2cccnc2)cs1
InChIKey: HHLKCNHXNVMBFW-SNAWJCMRSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 202.28, ALogP 3.02, HBA 3, HBD 0, PSA 25.78, QED 0.75
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: CPIVYYNPYXNXNA-UVTDQMKNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.48, ALogP 2.69, HBA 7, HBD 1, PSA 109.62, QED 0.34
Compound (SMILES): N#Cc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1
InChIKey: YRYISTFZHCUCJS-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.49, ALogP 2.65, HBA 6, HBD 1, PSA 90.27, QED 0.63
Compound (SMILES): COc1cccc(S(=O)(=O)NN2C(=S)S/C(=C\c3ccc(Cl)c(Cl)c3)C2O)c1
InChIKey: ZCHNYTASLGQPSB-NVNXTCNLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 477.42, ALogP 3.89, HBA 6, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): CC(C)(C)C(Cc1ccccc1)C(=O)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: AVDFEWUMZBRVSD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.65, ALogP 5.38, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): O=C1C(Cc2ccc(Cl)c(Cl)c2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: VZULONSGKZOMMS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.39, ALogP 3.66, HBA 5, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): COc1ccc2cc(C(O)(c3ccc(Cl)cc3)c3cccnc3)oc2c1
InChIKey: TWWWJBRBILYRPV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 365.82, ALogP 4.77, HBA 4, HBD 1, PSA 55.49, QED 0.57
Compound (SMILES): O=C1/C(=C/c2ccc(C(F)(F)F)cc2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: MIHDJHPLAWUXKT-UVTDQMKNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.48, ALogP 3.8, HBA 5, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): NCCc1ccc(Oc2ccc(O)cc2)cc1
InChIKey: OVUVNKDANCKDCK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 229.28, ALogP 2.69, HBA 3, HBD 2, PSA 55.48, QED 0.85
Compound (SMILES): NCCc1ccc(OCC(=O)c2ccccc2)cc1
InChIKey: XSJKCEYNHKPKTH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 255.32, ALogP 2.45, HBA 3, HBD 1, PSA 52.32, QED 0.81
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1OCc1ccccc1
InChIKey: BZYCJZFLTTYKQH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 454.61, ALogP 5.37, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCN1Cc1ccccc1
InChIKey: SXKJNRIJMAGHAV-SANMLTNESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 431.62, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIKey: JTBHFVSMJCSNFC-HZMBPMFUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum
Measurement: Ki = 0.183 nM (pChEMBL 9.739999771118164)
Descriptors: MW 324.81, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)C1Cc2ccccc2N1c1ccccc1
InChIKey: PWRGGYSBTFYLQT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.64, ALogP 5.24, HBA 3, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): CSc1ccc(-c2ccccc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: AINATGOAAJKINN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humaized rabbit cathepsin K
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 400.49, ALogP 5.23, HBA 3, HBD 1, PSA 52.89, QED 0.55
Compound (SMILES): Cc1cc(C)cc(COc2ccc(CCN)cc2)c1
InChIKey: XYTZWTMRMMCVOJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 255.36, ALogP 3.38, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): COc1cccc(COc2ccc(CCN)cc2)c1
InChIKey: FRLUDDJOWYFNNC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 257.33, ALogP 2.78, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): O=S(=O)(NN1C(=S)SC(Cc2ccc(Cl)c(Cl)c2)C1O)c1ccccc1
InChIKey: SLTXEPXZNKTMAJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 449.41, ALogP 3.45, HBA 5, HBD 2, PSA 69.64, QED 0.68
Compound (SMILES): CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: TXULAHBZZCHUNL-LBPRGKRZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human TS
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 459.48, ALogP 2.01, HBA 8, HBD 6, PSA 191.52, QED 0.28
Compound (SMILES): CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Cl)c(Cl)c1
InChIKey: NPTOGSAVHKNFQL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human TS
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 355.25, ALogP 4.27, HBA 5, HBD 3, PSA 87.82, QED 0.65
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)C1CCCCC1C(=O)Nc1ccccc1
InChIKey: QHFGJWHNWJVSNC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.66, ALogP 4.92, HBA 3, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): O=C(O)COc1ccc(-c2nocc3c(C(=O)c4cccc(C(F)(F)F)c4)ccc2-3)cc1
InChIKey: LBGLXYOIWQDJJH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against recombinant human PTP1B
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 441.36, ALogP 5.16, HBA 5, HBD 1, PSA 89.63, QED 0.42
Compound (SMILES): COc1cccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)c1
InChIKey: UEICUKQIEGINLM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against recombinant human PTP1B
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 403.39, ALogP 4.15, HBA 6, HBD 1, PSA 98.86, QED 0.46
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21
InChIKey: QLKYHAQZBFWRHO-GJZGRUSLSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 342.44, ALogP 2.43, HBA 5, HBD 1, PSA 59.27, QED 0.93
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIKey: CFBDLITUAFRXGT-XJKSGUPXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.51, ALogP 2.63, HBA 5, HBD 1, PSA 87.03, QED 0.62
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIKey: LBRYJAAWKRWXCV-TWGQIWQCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.78, ALogP 3.17, HBA 3, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(C4CC4)nc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: YAYWMEPAZGIOAH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 478.56, ALogP 3.83, HBA 7, HBD 0, PSA 67.15, QED 0.56
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(C4CCC4)nc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: DSCGNFRKDRFCKO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 492.59, ALogP 4.22, HBA 7, HBD 0, PSA 67.15, QED 0.54
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1cccc2c1Cc1ccccc1-2
InChIKey: PTXDZYGFDSHONJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.6, ALogP 5.36, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): O=C(Cc1cccc2ccccc12)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: KCTKCFSYQPMZKE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.58, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(Cl)cc1
InChIKey: HIWUQEXWRIIIKB-YVMONPNESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.75, ALogP 2.83, HBA 3, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: YSSXKLSQJQVUIG-UVTDQMKNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.93, ALogP 3.43, HBA 5, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)c1ccccc1
InChIKey: MDHBIUIQMGWWTL-UVTDQMKNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.87, ALogP 3.89, HBA 4, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)NN2C(=S)S/C(=C\c3ccc(Cl)c(Cl)c3)C2O)cc1
InChIKey: IKPKTJYDFMRUBD-DHDCSXOGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 477.42, ALogP 3.89, HBA 6, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): O=S(=O)(NN1C(=S)S/C(=C\c2ccc(Cl)c(Cl)c2)C1O)c1ccc(Cl)cc1
InChIKey: XBEDYLSMHDJNSC-ZSOIEALJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.84, ALogP 4.53, HBA 5, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CC1=Cc2ccccc2C1C(=O)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: RBZUAUQRSLKNMB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.57, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)C1Cc2ccccc21
InChIKey: XWOWAOGKMPUIDL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.53, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)cc1
InChIKey: STMKLDNLUFXSTR-VAWYXSNFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.57, ALogP 4.22, HBA 3, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1C(=O)NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1
InChIKey: UUJCILFUAUVCOT-VPUSJEBWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.66, ALogP 4.46, HBA 3, HBD 2, PSA 61.44, QED 0.58