lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc2c(nc(NCCCCCNC(=S)Nc3ccc(C4c5ccc(O)cc5OC5=CC(=O)C=CC54)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZSATUYYTGUYBSM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 731.8, ALogP 5.41, HBA 13, HBD 5, PSA 193.96, QED 0.08
Compound (SMILES): Cn1cc2c(nc(NCCCOCCOCCCOCCOCCCNC(=S)Nc3ccc(C4c5ccc(O)cc5OC5=CC(=O)C=CC54)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: UWDNRWBSGLJLRF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 908.01, ALogP 5.47, HBA 17, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): Cc1ccc(OCCN(CCc2ccc3c(c2)OCO3)Cc2ccc(/C=C/C(=O)NO)o2)cc1
InChIKey: BOEDISARXAMAME-PKNBQFBNSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 52450 nM (pChEMBL 4.28000020980835)
Descriptors: MW 464.52, ALogP 3.96, HBA 7, HBD 2, PSA 93.4, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCO)Cc2ccccc2)o1)NO
InChIKey: JMUCKMQNRPOAEH-CMDGGOBGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.36, ALogP 1.79, HBA 5, HBD 3, PSA 85.94, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCOc2ccccc2)Cc2ccccc2)o1)NO
InChIKey: AHOKJVSRTOKVNK-BUHFOSPRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 50560 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.46, ALogP 3.88, HBA 5, HBD 2, PSA 74.94, QED 0.31
Compound (SMILES): Cc1ccc(OCCN(Cc2ccccc2)Cc2ccc(/C=C/C(=O)NO)o2)cc1
InChIKey: IRSNSJQXWLNPKS-BUHFOSPRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 68110 nM (pChEMBL 4.170000076293945)
Descriptors: MW 406.48, ALogP 4.19, HBA 5, HBD 2, PSA 74.94, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCCOc2ccccc2)Cc2ccccc2)o1)NO
InChIKey: PSAHVPHAZLQMKM-CCEZHUSRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 12290 nM (pChEMBL 4.909999847412109)
Descriptors: MW 406.48, ALogP 4.27, HBA 5, HBD 2, PSA 74.94, QED 0.22
Compound (SMILES): Cc1ccc(OCCCN(Cc2ccccc2)Cc2ccc(/C=C/C(=O)NO)o2)cc1
InChIKey: CWLTZVKCBLVQKJ-CCEZHUSRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 13220 nM (pChEMBL 4.880000114440918)
Descriptors: MW 420.51, ALogP 4.58, HBA 5, HBD 2, PSA 74.94, QED 0.21
Compound (SMILES): Cc1ccc(OCCCCN(Cc2ccccc2)Cc2ccc(/C=C/C(=O)NO)o2)cc1
InChIKey: CVXPSEOAGUXFLC-FOCLMDBBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 12640 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.54, ALogP 4.97, HBA 5, HBD 2, PSA 74.94, QED 0.18
Compound (SMILES): CCN(Cc1ccc(-c2ccccc2)cc1)Cc1ccc(/C=C/C(=O)NO)o1
InChIKey: MGVYDSMTJALJHR-CCEZHUSRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 5721 nM (pChEMBL 5.239999771118164)
Descriptors: MW 376.46, ALogP 4.49, HBA 4, HBD 2, PSA 65.71, QED 0.35
Compound (SMILES): Cc1ccc(OCCN(Cc2ccc(-c3ccccc3)cc2)Cc2ccc(/C=C/C(=O)NO)o2)cc1
InChIKey: HBOMAKTUMCGYJX-ISLYRVAYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 482.58, ALogP 5.85, HBA 5, HBD 2, PSA 74.94, QED 0.16
Compound (SMILES): CCN(CCc1ccc2c(c1)OCO2)Cc1ccc(/C=C/C(=O)NO)o1
InChIKey: WRFOGRFEKBCHAS-SOFGYWHQSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.39, ALogP 2.59, HBA 6, HBD 2, PSA 84.17, QED 0.43
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1
InChIKey: YSHAULCJPNNZNY-ZHACJKMWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 10730 nM (pChEMBL 4.96999979019165)
Descriptors: MW 300.36, ALogP 2.82, HBA 4, HBD 2, PSA 65.71, QED 0.47
Compound (SMILES): CCCN(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1
InChIKey: ZGVKFIQBGUKMJO-ZHACJKMWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 314.39, ALogP 3.21, HBA 4, HBD 2, PSA 65.71, QED 0.45
Compound (SMILES): CC(C)N(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1
InChIKey: CMYOLJZJCKUTKL-ZHACJKMWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.39, ALogP 3.21, HBA 4, HBD 2, PSA 65.71, QED 0.47
Compound (SMILES): CCCCN(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1
InChIKey: NHJCCTCRMXGKKA-VAWYXSNFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 328.41, ALogP 3.6, HBA 4, HBD 2, PSA 65.71, QED 0.42
Compound (SMILES): CC(C)CN(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1
InChIKey: TXXJOSOSWRZWOL-ZHACJKMWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 12320 nM (pChEMBL 4.909999847412109)
Descriptors: MW 328.41, ALogP 3.46, HBA 4, HBD 2, PSA 65.71, QED 0.44
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)OCCCc1c[nH]cn1
InChIKey: ZZKWKVIYOASMCL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 307.78, ALogP 2.96, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(NCCCOc1ccccc1)OCCCc1c[nH]cn1
InChIKey: WZUATPVPGCCNQR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 303.36, ALogP 2.54, HBA 4, HBD 2, PSA 76.24, QED 0.7
Compound (SMILES): O=C(NCCCCOc1ccccc1)OCCCc1c[nH]cn1
InChIKey: KFZUMQYKIMGXGS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 317.39, ALogP 2.93, HBA 4, HBD 2, PSA 76.24, QED 0.66
Compound (SMILES): O=C(NCCOc1ccccc1Cl)OCCCc1c[nH]cn1
InChIKey: MTCUDJGTLHSVNC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 323.78, ALogP 2.8, HBA 4, HBD 2, PSA 76.24, QED 0.73
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3nccc4ccccc34)[C@@H]2C)c1
InChIKey: OXSFCPCDXHDPHW-FPOVZHCZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to orexin receptor 1 (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 441.54, ALogP 4.44, HBA 6, HBD 0, PSA 73.14, QED 0.46
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3ccccn3)[C@@H]2C)c1
InChIKey: YMUFJVXLZBNCCA-ROUUACIJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to orexin receptor 1 (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 391.48, ALogP 3.29, HBA 6, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2[C@@H](C(=O)NC(C)C)c2ccccc2)cc1OC
InChIKey: HXHOBPVRRPCTLG-SETSBSEESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 518.65, ALogP 5.13, HBA 6, HBD 1, PSA 69.26, QED 0.4
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC2CNC(=O)c2cccc3c2OCCN3C)c1
InChIKey: CMCZEHNAHKHERX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 3098 nM (pChEMBL 5.510000228881836)
Descriptors: MW 476.6, ALogP 3.9, HBA 6, HBD 1, PSA 74.77, QED 0.6
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC2CNC(=O)c2c(N)nc3sccn23)c1
InChIKey: UZUQXKOMVONDDL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.59, ALogP 3.36, HBA 8, HBD 2, PSA 105.62, QED 0.47
Compound (SMILES): Cc1c(S(=O)(=O)Cc2ccccc2)c2ccccn2c1CC(=O)N(C)Cc1ccccc1
InChIKey: HPRJTNHXGPDFEF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 3784 nM (pChEMBL 5.420000076293945)
Descriptors: MW 446.57, ALogP 4.42, HBA 4, HBD 0, PSA 58.86, QED 0.42
Compound (SMILES): Cc1c(S(=O)(=O)Cc2ccccc2)c2ccccn2c1CC(=O)N(C)Cc1ccc(F)cc1
InChIKey: WRCXZPLRTFNYDG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 2379 nM (pChEMBL 5.619999885559082)
Descriptors: MW 464.56, ALogP 4.56, HBA 4, HBD 0, PSA 58.86, QED 0.4
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)Cc1nc(S(=O)(=O)Cc2ccccc2)c2ccccn12
InChIKey: AIXNJBWVNGPEMF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.52, ALogP 3.65, HBA 5, HBD 0, PSA 71.75, QED 0.43
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)Cn1cc(S(=O)(=O)Cc2ccc(F)cc2)c2ccccc21
InChIKey: SORPQMVENVZYPF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 4364 nM (pChEMBL 5.360000133514404)
Descriptors: MW 468.53, ALogP 4.55, HBA 4, HBD 0, PSA 59.38, QED 0.4
Compound (SMILES): O=C(Cn1cc(S(=O)(=O)Cc2ccc(F)cc2)c2ccccc21)NCc1ccc(F)cc1
InChIKey: DLNVQPWSOFIKGL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 9191 nM (pChEMBL 5.039999961853027)
Descriptors: MW 454.5, ALogP 4.21, HBA 4, HBD 1, PSA 68.17, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21
InChIKey: KSFBEAHCDPLOFA-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 3455 nM (pChEMBL 5.460000038146973)
Descriptors: MW 432.55, ALogP 4.27, HBA 4, HBD 0, PSA 59.38, QED 0.44
Compound (SMILES): CN(Cc1ccccc1)C(=O)Cn1nc(S(=O)(=O)Cc2ccccc2)c2ccccc21
InChIKey: NYCUGJXELJBOQX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 433.53, ALogP 3.67, HBA 5, HBD 0, PSA 72.27, QED 0.45
Compound (SMILES): NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccco2)cc1
InChIKey: QOMKEZLUCGAMMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.33, ALogP 3.79, HBA 4, HBD 1, PSA 56.98, QED 0.74
Compound (SMILES): N#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1
InChIKey: RRGORDHJLLMSHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.18, ALogP 5.19, HBA 3, HBD 0, PSA 41.61, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C#N)cc2)cc1
InChIKey: CGIFDCBIWRRZLD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 343.31, ALogP 4.44, HBA 4, HBD 0, PSA 50.84, QED 0.71
Compound (SMILES): NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIKey: UAWUBIOHSLQWDB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.37, ALogP 4.19, HBA 3, HBD 1, PSA 43.84, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=S)cc2)cc1
InChIKey: DLUIPPLWXZORGW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.39, ALogP 4.5, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: UWBPJLSLAOHMJB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.36, ALogP 4.33, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: BJNCMKBTDSALPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.81, ALogP 4.85, HBA 3, HBD 1, PSA 43.84, QED 0.66
Compound (SMILES): NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1
InChIKey: WDNPSNKOLYFIGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 426.26, ALogP 4.95, HBA 3, HBD 1, PSA 43.84, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=S)cc2)cc1
InChIKey: AFARHEIZDYGPLQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 377.39, ALogP 4.2, HBA 4, HBD 1, PSA 53.07, QED 0.69
Compound (SMILES): N#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIKey: YABDXTKSSATXMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.28, ALogP 4.43, HBA 3, HBD 0, PSA 41.61, QED 0.7
Compound (SMILES): COc1cc(/C=C/c2cc(-c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: UZZQRMKZEWWBQZ-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 338.36, ALogP 3.68, HBA 5, HBD 3, PSA 87.6, QED 0.66
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ncccc3C)OC[C@H]2C)c1
InChIKey: KQIRIHYIACIXAE-QZTJIDSGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 407.47, ALogP 2.59, HBA 7, HBD 0, PSA 82.37, QED 0.65
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3nccc4ccccc34)OC[C@H]2C)c1
InChIKey: HIYMXVSQZFCQBY-UYAOXDASSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 443.51, ALogP 3.43, HBA 7, HBD 0, PSA 82.37, QED 0.47
Compound (SMILES): O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1
InChIKey: UOFXNRKZCLVAQG-BTYIYWSLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 429.46, ALogP 2.7, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1
InChIKey: AIJWSTPDSILCOZ-KXBFYZLASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 407.45, ALogP 2.16, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2CC[C@@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)[C@H]3C2)n1
InChIKey: FLWWBLDVCVQTRI-BEFAXECRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.45, ALogP 2.16, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1noc(-c2ccccc2CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)n1
InChIKey: ORQIXYIDXFFJOU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 468.56, ALogP 4.4, HBA 7, HBD 0, PSA 88.25, QED 0.44
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4ccccc4-c4nc(C)no4)C3=O)CC2)n1
InChIKey: WCBKKIZAULHQSK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 446.56, ALogP 3.86, HBA 7, HBD 0, PSA 88.25, QED 0.6
Compound (SMILES): COC(=O)c1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1
InChIKey: BOLNPUUFITZYID-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin receptor 1 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 461.57, ALogP 3.77, HBA 6, HBD 1, PSA 91.42, QED 0.59
Compound (SMILES): CCOc1cccc(C(=O)N(C)[C@H](CCNC(=O)c2cccn2C)Cc2ccccc2)c1
InChIKey: FEEAYUXIGFRTRF-JOCHJYFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to orexin receptor 1 (unknown origin)
Measurement: Kd = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.55, ALogP 3.93, HBA 4, HBD 1, PSA 63.57, QED 0.53
Compound (SMILES): CCn1nc(C)cc1C(=O)NCC[C@H](Cc1ccccc1)N(C)C(=O)c1cc(C)ccc1-n1nccn1
InChIKey: HVRDTLXWYSZVKS-HSZRJFAPSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to orexin receptor 1 (unknown origin)
Measurement: Kd = 3052 nM (pChEMBL 5.510000228881836)
Descriptors: MW 499.62, ALogP 3.6, HBA 7, HBD 1, PSA 97.94, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2oc3ccccc3c2C)cc1
InChIKey: NZGWWLVLKZCABD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to orexin receptor 1 (unknown origin)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 322.41, ALogP 4.84, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): Cc1c(S(=O)(=O)Cc2ccc(F)cc2)c2ccccn2c1CC(=O)N(C)Cc1ccc(F)cc1
InChIKey: UNXRQEAJSLVXIL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to orexin receptor 1 (unknown origin)
Measurement: Ki = 4363 nM (pChEMBL 5.360000133514404)
Descriptors: MW 482.55, ALogP 4.7, HBA 4, HBD 0, PSA 58.86, QED 0.38
Compound (SMILES): [3H]c1cccc([3H])c1-c1nnc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccccc2F)o1
InChIKey: HYBZWVLPALMACV-JQGZANCBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to orexin receptor 1 (unknown origin)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 448.52, ALogP 5.15, HBA 6, HBD 0, PSA 72.12, QED 0.42
Compound (SMILES): COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1
InChIKey: TWCRHJLMMAYSTE-ZFWWWQNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX1 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.33, ALogP 4.34, HBA 4, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccc(F)cc2)s1
InChIKey: GDIVCKLSNKXINP-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to orexin receptor 1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.59, ALogP 5.23, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): CC(C)N(CCOc1ccc(-c2nc3ccccc3[nH]2)cc1)C(C)C
InChIKey: PYQMEKHFZSJYQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 23420 nM (pChEMBL 4.630000114440918)
Descriptors: MW 337.47, ALogP 4.73, HBA 3, HBD 1, PSA 41.15, QED 0.68
Compound (SMILES): c1ccc2[nH]c(-c3ccc(OCCN4CCCC4)cc3)nc2c1
InChIKey: GPCCQUBMGXQCPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 307.4, ALogP 3.7, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): c1ccc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1
InChIKey: DQHHGJIDSIEIRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 321.42, ALogP 4.09, HBA 3, HBD 1, PSA 41.15, QED 0.77
Compound (SMILES): c1ccc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc2c1
InChIKey: FVWQPWJWXDUYOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 2.94, HBA 4, HBD 1, PSA 50.38, QED 0.78
Compound (SMILES): c1ccc2cc(Cn3cc(CN(Cc4cn(Cc5ccc6ccccc6c5)nn4)Cc4cn(Cc5ccc6ccccc6c5)nn4)nn3)ccc2c1
InChIKey: RHZRCMIMQMCMJI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of human Hsp90 ATPase activity assessed as inhibition of ATP hydrolysis after 60 mins by fluorimetric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 680.82, ALogP 7.27, HBA 10, HBD 0, PSA 95.37, QED 0.13
Compound (SMILES): O=C(c1ccccc1)c1ccc(Cn2cc(COCc3cn(Cc4ccc(C(=O)c5ccccc5)cc4)nn3)nn2)cc1
InChIKey: FOOGYSALFGMCFV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90 by surface plasmon resonance analysis
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 568.64, ALogP 5.15, HBA 9, HBD 0, PSA 104.79, QED 0.19
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(Cn3cc(COCc4cn(Cc5ccc6c(c5)C(=O)c5ccccc5C6=O)nn4)nn3)ccc21
InChIKey: YTNPZRSFESTBAF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90 by surface plasmon resonance analysis
Measurement: Kd = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 620.63, ALogP 4.23, HBA 11, HBD 0, PSA 138.93, QED 0.24
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCn1cc(COCc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)nn1
InChIKey: HIOMQJARFWQBQP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90 by surface plasmon resonance analysis
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 554.57, ALogP 1.96, HBA 11, HBD 0, PSA 145.41, QED 0.24
Compound (SMILES): c1ccc2cc(Cn3cc(CCCCc4cn(Cc5ccc6ccccc6c5)nn4)nn3)ccc2c1
InChIKey: WELPEACSBASIAL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90 by surface plasmon resonance analysis
Measurement: Kd = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 472.6, ALogP 5.84, HBA 6, HBD 0, PSA 61.42, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccccc1C(O)c1ccccc1
InChIKey: AIHHQWUKHCUKLJ-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of recombinant Pseudomonas aeruginosa PqsD expressed in Escherichia coli using anthraniloyl-CoA as substrate assessed as decrease in HHQ production
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 229.24, ALogP 2.68, HBA 3, HBD 1, PSA 63.37, QED 0.65
Compound (SMILES): CCCc1c(CCC)[n+](C)c(SCC(=O)CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)O)n1C.[Br-]
InChIKey: NAKSITYQJCGJLC-DHBRAOIWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human tissue transglutaminase-mediated biotin X-cadaverine incorporation into N,N'-dimethylcasein after 1 hr
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 637.82, ALogP 4.3, HBA 7, HBD 3, PSA 130.61, QED 0.14
Compound (SMILES): Cc1c(C)[n+](C)c(SCC(=O)CC[C@H](NC(=O)CNC(=O)OCc2ccccc2)C(=O)O)n1C.[Br-]
InChIKey: ANZZIUPUYSBKNN-FYZYNONXSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human tissue transglutaminase-mediated biotin X-cadaverine incorporation into N,N'-dimethylcasein after 1 hr
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.59, ALogP 1.4, HBA 7, HBD 3, PSA 130.61, QED 0.3
Compound (SMILES): CCCc1c(CCC)[n+](C)c(SCC(=O)CC[C@H](NC(=O)CNC(=O)OCc2ccccc2)C(=O)O)n1C.[Br-]
InChIKey: NKVRZNXQLGLNPQ-BOXHHOBZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human tissue transglutaminase-mediated biotin X-cadaverine incorporation into N,N'-dimethylcasein after 1 hr
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 547.7, ALogP 2.69, HBA 7, HBD 3, PSA 130.61, QED 0.22
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(O)cc3)nc2c1
InChIKey: CPQLMFZCFVDANN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(OCCN(C)C)cc3)nc2c1
InChIKey: LXOFWGQRZZFMFP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 12340 nM (pChEMBL 4.909999847412109)
Descriptors: MW 295.39, ALogP 3.48, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3cc(C)ccc3[nH]2)cc1
InChIKey: FRSWFNMTSFMEFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 50980 nM (pChEMBL 4.289999961853027)
Descriptors: MW 323.44, ALogP 4.26, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(OCCN4CCCC4)cc3)nc2c1
InChIKey: ULFZHPSKEWCTNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.42, ALogP 4.01, HBA 3, HBD 1, PSA 41.15, QED 0.77
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1
InChIKey: XVWGGOXBAAKLJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 335.45, ALogP 4.4, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc2c1
InChIKey: JNNLSQKEHIMVGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 12920 nM (pChEMBL 4.889999866485596)
Descriptors: MW 337.42, ALogP 3.25, HBA 4, HBD 1, PSA 50.38, QED 0.78
Compound (SMILES): Oc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: GGUHTGJGVJGBEI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.68, ALogP 3.59, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): CN(C)CCOc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: UFPXLIINJWSSMV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.8, ALogP 3.82, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: MRCUDDHDPPYVCN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 343.86, ALogP 4.6, HBA 3, HBD 1, PSA 41.15, QED 0.68
Compound (SMILES): CC(C)N(CCOc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1)C(C)C
InChIKey: QEGIKSFQWDYIPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 371.91, ALogP 5.38, HBA 3, HBD 1, PSA 41.15, QED 0.61
Compound (SMILES): Clc1ccc2[nH]c(-c3ccc(OCCN4CCCC4)cc3)nc2c1
InChIKey: BBTOCHYFQHOWFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.84, ALogP 4.36, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): Clc1ccc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1
InChIKey: JWMNDJKJQTZJKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.87, ALogP 4.75, HBA 3, HBD 1, PSA 41.15, QED 0.72
Compound (SMILES): Clc1ccc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc2c1
InChIKey: MKCZJPWVOINYIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 357.84, ALogP 3.59, HBA 4, HBD 1, PSA 50.38, QED 0.76
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: YOVHNJSQWZOPJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.41, ALogP 3.95, HBA 3, HBD 1, PSA 41.15, QED 0.72
Compound (SMILES): CN(C)CCOc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: LUBUSRLQUIHRJC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 10680 nM (pChEMBL 4.96999979019165)
Descriptors: MW 281.36, ALogP 3.17, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CN(C)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIKey: CLQICLOLCAXNFR-IRXDYDNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.41, ALogP 3.51, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CN(C)[C@H]1CCCC[C@@H]1OC/C=C/c1ccccc1
InChIKey: HYFJQSQZTSOCBD-BAMWUGHESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.39, ALogP 3.59, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1
InChIKey: QGUMEWLTIYRZFH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.43, ALogP 3.49, HBA 2, HBD 2, PSA 56.33, QED 0.91
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCC(CCO)CC3)cc2c1
InChIKey: HBSLSZOJAXYBQI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 286.38, ALogP 2.71, HBA 2, HBD 2, PSA 56.33, QED 0.91
Compound (SMILES): CN(CCc1ccccc1)[C@H]1CCCC[C@@H]1O
InChIKey: KKNRPCNNONKUOA-GJZGRUSLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.35, ALogP 2.46, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN(CCc1ccccc1)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIKey: LBBXDOHVWNDUIR-ZEQRLZLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 351.53, ALogP 5.12, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CN(CCCc1ccccc1)[C@H]1CCCC[C@@H]1O
InChIKey: JGCZBDZBMDXUDD-HOTGVXAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.38, ALogP 2.85, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN(CCCc1ccccc1)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIKey: XIFANNFHTKRAPG-DQEYMECFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 365.56, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): CCN(CC)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C
InChIKey: SZTUUDCVQNNFRD-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation after 20 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.02, ALogP 5.8, HBA 7, HBD 1, PSA 71.76, QED 0.37
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N1CCCC1
InChIKey: ZIJAFBZNFLICHW-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation after 20 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462, ALogP 5.56, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): O=c1oc2cc(O)ccc2c(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: WZWSRVMGMGNMOG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in HEK293T cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.34, ALogP 4.24, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)on1
InChIKey: VIFSBKBFEZKYBI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 322.41, ALogP 4.04, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)c1cc(-c2ccccc2)on1
InChIKey: CFRIUPAMWBAHIR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.41, ALogP 3.9, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)on1
InChIKey: SYWVYARUPDBFCA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 4.29, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: YCZPYDVNSNZYLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 352.43, ALogP 4.05, HBA 4, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: CEFOLKGBJRLMBK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 4.44, HBA 4, HBD 1, PSA 64.36, QED 0.85
Compound (SMILES): CCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: RIXLFUGVKSPBOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.49, ALogP 4.83, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: RQHZLXLERRGKBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 394.52, ALogP 5.22, HBA 4, HBD 1, PSA 64.36, QED 0.65
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: QQYXKQTWUNAINA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 408.54, ALogP 5.61, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): CCCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: KZUDHSJIWYUQLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 422.57, ALogP 6, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CCCCCOc1cccc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)no2)c1
InChIKey: XAAHEJVKACKWMG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 408.54, ALogP 5.61, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): CCCCCOc1ccc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)no2)cc1
InChIKey: RVXQNANFCJHVPP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.54, ALogP 5.61, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)no1
InChIKey: TUCWNLRRBGGNRB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 408.54, ALogP 5.47, HBA 4, HBD 1, PSA 64.36, QED 0.59