lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1
InChIKey: OMWFNWQNOYXWNV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.43, ALogP 3.52, HBA 5, HBD 2, PSA 115.33, QED 0.63
Compound (SMILES): CCOc1ccc2nc(N)sc2c1
InChIKey: KOYJWFGMEBETBU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 194.26, ALogP 2.28, HBA 4, HBD 1, PSA 48.14, QED 0.8
Compound (SMILES): CCSc1nnc(N)s1
InChIKey: VWRHSNKTSSIMGE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 161.25, ALogP 1.23, HBA 5, HBD 1, PSA 51.8, QED 0.66
Compound (SMILES): CCCCCC1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1
InChIKey: ZWBHPTXWWDKZFH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.52, ALogP 4.69, HBA 5, HBD 2, PSA 115.33, QED 0.37
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCC(c1ccccc1)C2
InChIKey: WEUREFIAMIPTHP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.48, ALogP 4.28, HBA 5, HBD 2, PSA 115.33, QED 0.47
Compound (SMILES): C[C@@H](c1cccc2ccccc12)N1Cc2ccc(O)c(O)c2C1=O
InChIKey: XTZMVWLJNQCKMJ-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.36, ALogP 3.97, HBA 3, HBD 2, PSA 60.77, QED 0.7
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2cccnc21
InChIKey: NXGLQPLKYZTCKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 329.43, ALogP 2.43, HBA 5, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): NCCn1cc(S(=O)(=O)c2ccccc2)c2cccnc21
InChIKey: CJMJDAAXKOQSCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 301.37, ALogP 1.83, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccc(F)cc2)c2cccnc21
InChIKey: JYMIZQDJEBHXRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 347.42, ALogP 2.57, HBA 5, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CC(=O)O)cc2)cc1
InChIKey: ZNFSHPJLOPXBFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 65200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 424.4, ALogP 3.59, HBA 5, HBD 1, PSA 89.26, QED 0.68
Compound (SMILES): CCN(CC)C(=O)C1CCCN(CCCCC(=O)Nc2ccc(-c3cccnc3)cc2)C1
InChIKey: AOOVQLHGLQHWGN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.6, ALogP 4.44, HBA 4, HBD 1, PSA 65.54, QED 0.56
Compound (SMILES): C[C@@H](c1ccc2ccccc2c1)N1Cc2ccc(O)c(O)c2C1=O
InChIKey: NQEOPTDQEMMYIR-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 319.36, ALogP 3.97, HBA 3, HBD 2, PSA 60.77, QED 0.7
Compound (SMILES): C[C@@H](C1CCc2ccccc21)N1Cc2ccc(O)c(O)c2C1=O
InChIKey: OMKPWUYWQPHEQL-ZSOXZCCMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 309.37, ALogP 3.17, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CC(=O)O)cc2)cc1
InChIKey: YCYGZTICSDRPAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 425.39, ALogP 2.83, HBA 5, HBD 2, PSA 115.28, QED 0.65
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: QFWNQPFHNWFHDA-MEIHLTSWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 613.57, ALogP 3.31, HBA 11, HBD 0, PSA 155.46, QED 0.07
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KSHUHZPSDIAWAJ-MEIHLTSWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 614.56, ALogP 2.55, HBA 11, HBD 1, PSA 181.48, QED 0.08
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1COC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: VVFPKQLABBXNCO-VUWXIGDUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 639.61, ALogP 3.84, HBA 11, HBD 0, PSA 155.46, QED 0.08
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1COC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IQVPFBISJXAZLJ-YWYPUHIPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 640.6, ALogP 3.09, HBA 11, HBD 1, PSA 181.48, QED 0.08
Compound (SMILES): CCSc1nnc(NC(=O)CC)s1
InChIKey: ZGNBQKFUOXUBDR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 217.32, ALogP 2, HBA 5, HBD 1, PSA 54.88, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4C)cc3)CC2)c(OC)c1
InChIKey: QZLKOSYCBDWGRT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 487.64, ALogP 5.01, HBA 5, HBD 1, PSA 54.04, QED 0.41
Compound (SMILES): O=C(CCCCN1CCCCCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: XJAALKCPIRFEIJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 351.49, ALogP 4.73, HBA 3, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): CC(=O)N1CCCN(CCCCC(=O)Nc2ccc(-c3cccnc3)cc2)CC1
InChIKey: KSFHNVYNHMXSHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 394.52, ALogP 3.41, HBA 4, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): CC(C)CC(=O)O
InChIKey: GWYFCOCPABKNJV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 102.13, ALogP 1.12, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C(N)=O)C1
InChIKey: IMEICQDRTCGLFX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.48, ALogP 3.65, HBA 4, HBD 2, PSA 85.08, QED 0.88
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2ccc(F)cc2F)cc1
InChIKey: OHJVTMQWHLHCQT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.46, ALogP 5.23, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): NCCn1cc(S(=O)(=O)c2ccc(F)cc2)c2cccnc21
InChIKey: COBUBWRKUSJNCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 319.36, ALogP 1.97, HBA 5, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): C[C@@H](C1CCCc2ccccc21)N1Cc2ccc(O)c(O)c2C1=O
InChIKey: CMQGHZCIONQBDJ-SFVWDYPZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.39, ALogP 3.56, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): CCOc1ccc2nc(S)sc2c1
InChIKey: HOASVNMVYBSLSU-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09137
Assay: Activation of AMPK in rat L6 cells assessed as increase of [3H]dGlc uptake after 5 hrs
Measurement: EC50 = 76100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 211.31, ALogP 2.98, HBA 4, HBD 1, PSA 22.12, QED 0.77
Compound (SMILES): CCSc1nnc(S)s1
InChIKey: JLJYQXMUUKOBBO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 178.31, ALogP 1.94, HBA 5, HBD 1, PSA 25.78, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4OC)cc3)CC2)c(OC)c1
InChIKey: BJYPPVFXTPZIDK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 503.64, ALogP 4.71, HBA 6, HBD 1, PSA 63.27, QED 0.38
Compound (SMILES): CC(C)Oc1ccccc1-c1ccc(NC(=O)CCCCN2CCCCC2)cc1
InChIKey: HWWVGSIRDOQXJD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 394.56, ALogP 5.74, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2ccc(Br)cc2)cc1
InChIKey: HKUIEWKXWIYDEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 415.38, ALogP 5.71, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): O=C(O)CC(O)CC(=O)O
InChIKey: ZQHYXNSQOIDNTL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of human Oat1 expressed in HEK293 cells
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 148.11, ALogP -0.7, HBA 3, HBD 3, PSA 94.83, QED 0.49
Compound (SMILES): Cc1c(S(=O)(=O)c2ccccc2)c2cccnc2n1CCN
InChIKey: WQASJYLZEYFXEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 315.4, ALogP 2.14, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): Cc1c(S(=O)(=O)c2ccccc2)c2cccnc2n1CCN(C)C
InChIKey: BDKVBWPWGGJBRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 343.45, ALogP 2.74, HBA 5, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21
InChIKey: SFSFIDVAEMDPIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 347.42, ALogP 2.57, HBA 5, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): NCCn1cc(S(=O)(=O)c2ccccc2C(F)(F)F)c2cccnc21
InChIKey: COKJEENNHXAWIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 369.37, ALogP 2.85, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cccnc21
InChIKey: GHFZBISJZYICNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 369.37, ALogP 2.85, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1
InChIKey: OBHKTNMETRQPKN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.41, ALogP 3.13, HBA 5, HBD 2, PSA 115.33, QED 0.64
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3c(F)cccc3F)c2C(N)=O)C1
InChIKey: ORUPXWFIFZMHMP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.47, ALogP 4.53, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): C[C@H](c1ccccc1)N1Cc2ccc(O)c(O)c2C1=O
InChIKey: GVZYXTWEFIFCIY-SNVBAGLBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 269.3, ALogP 2.81, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1Cc2ccc(O)c(O)c2C1=O
InChIKey: JZZNHBULSIGYTO-SECBINFHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 287.29, ALogP 2.95, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)CC2)c(OC)c1
InChIKey: MVSROBKUXHYXAP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.62, ALogP 4.7, HBA 5, HBD 1, PSA 54.04, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(OC)c1
InChIKey: MHWHIBSVOPCJKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.52, ALogP 2.94, HBA 7, HBD 1, PSA 97.18, QED 0.34
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: UVAUREKIKQFMEO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 337.47, ALogP 4.34, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2ccc3ncccc3c2)cc1
InChIKey: KURCLQHUDFYECP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 387.53, ALogP 5.5, HBA 3, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: POVFNDGJQZYVGH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 10930 nM (pChEMBL 4.960000038146973)
Descriptors: MW 380.49, ALogP 4.68, HBA 4, HBD 1, PSA 50.8, QED 0.71
Compound (SMILES): CNCCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21
InChIKey: KXMJOIWHVHUTOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as inhibition of adenylyl cyclase activity by RIA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 333.39, ALogP 2.23, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cccnc21
InChIKey: XKGPWJVSSXUSSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 398.32, ALogP 3.74, HBA 5, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cccnc21
InChIKey: MMPIOTKRWORPAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 370.26, ALogP 3.13, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): CNC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCC(C(C)(C)C)C2
InChIKey: DBBITEIPVTWQNR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.5, ALogP 4.79, HBA 3, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1
InChIKey: LZLXRQKUCGYDET-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.41, ALogP 3.13, HBA 5, HBD 2, PSA 115.33, QED 0.64
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc2ccccc2c1
InChIKey: FUHYQAPPZWLZDX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Toscana virus
UniProt: P37800
Assay: Inhibition of N-terminal His-tagged TOSV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 305.33, ALogP 3.41, HBA 3, HBD 2, PSA 60.77, QED 0.71
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1C1Cc2ccccc2C1
InChIKey: IJHLSOWFWJZOJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 281.31, ALogP 2.22, HBA 3, HBD 2, PSA 60.77, QED 0.79
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1Cc2ccc(O)c(O)c2C1=O
InChIKey: XTZMVWLJNQCKMJ-GFCCVEGCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 319.36, ALogP 3.97, HBA 3, HBD 2, PSA 60.77, QED 0.7
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)N1Cc2ccc(O)c(O)c2C1=O
InChIKey: NQEOPTDQEMMYIR-GFCCVEGCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 319.36, ALogP 3.97, HBA 3, HBD 2, PSA 60.77, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccccc1
InChIKey: NIEIBVAPUDRSFS-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh-Light2 cells after 48 hrs by Gli1 reporter gene assay in presence of SAG
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 347.81, ALogP 5.14, HBA 2, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: RKFNSQLVEUDBPY-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Ovis aries
UniProt: O78749
Assay: Inhibition of sheep COX1
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 327.36, ALogP 3, HBA 4, HBD 1, PSA 84.33, QED 0.8
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: MQCQYXOFWXZJOA-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh-Light2 cells after 48 hrs by Gli1 reporter gene assay in presence of SAG
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 372.82, ALogP 5.01, HBA 3, HBD 2, PSA 81.57, QED 0.53
Compound (SMILES): Cc1cccc2c(C(=O)O)cc(-c3ccc(S(C)(=O)=O)cc3)nc12
InChIKey: GBDGUBHVIYESKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 341.39, ALogP 3.31, HBA 4, HBD 1, PSA 84.33, QED 0.79
Compound (SMILES): Cc1ccc2c(C(=O)O)cc(-c3ccc(S(C)(=O)=O)cc3)nc2c1C
InChIKey: XINSVPZIHDLZSQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 355.42, ALogP 3.62, HBA 4, HBD 1, PSA 84.33, QED 0.78
Compound (SMILES): CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: RZECJIGAYNYQAD-WOUKDFQISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 341.39, ALogP -0.48, HBA 10, HBD 4, PSA 139.54, QED 0.42
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1[C@H]1CCc2ccccc21
InChIKey: ANEUNEGOGJPVGI-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 295.29, ALogP 2.38, HBA 4, HBD 2, PSA 77.84, QED 0.63
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C1CCN(Cc2ccccc2)CC1
InChIKey: VBPQQBGACUQLOG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction at 1 uM
Measurement: IC50 = 1266 nM (pChEMBL 5.900000095367432)
Descriptors: MW 362.47, ALogP 4.41, HBA 3, HBD 1, PSA 45.47, QED 0.73
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: WOPLMFZBXCPXQI-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh-Light2 cells after 48 hrs by Gli1 reporter gene assay in presence of SAG
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 390.87, ALogP 5.2, HBA 3, HBD 2, PSA 61.02, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc(Cl)cc1
InChIKey: SIPGFBGHVREQEI-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh-Light2 cells after 48 hrs by Gli1 reporter gene assay in presence of SAG
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 382.25, ALogP 5.79, HBA 2, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1[C@H]1CCCc2ccccc21
InChIKey: CSAKZFWFFIGGRP-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 2.77, HBA 4, HBD 2, PSA 77.84, QED 0.63
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1[C@@H]1CCc2ccccc21
InChIKey: ANEUNEGOGJPVGI-GFCCVEGCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 295.29, ALogP 2.38, HBA 4, HBD 2, PSA 77.84, QED 0.63
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1[C@@H]1CCCc2ccccc21
InChIKey: CSAKZFWFFIGGRP-CYBMUJFWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 309.32, ALogP 2.77, HBA 4, HBD 2, PSA 77.84, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cccc(-c4ccccc4)c3n2)cc1
InChIKey: MLQPRQDMBSYVDQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 403.46, ALogP 4.67, HBA 4, HBD 1, PSA 84.33, QED 0.54
Compound (SMILES): C=CCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MPZZVNUKHSOLMW-WOUKDFQISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 339.38, ALogP -0.7, HBA 10, HBD 4, PSA 139.54, QED 0.32
Compound (SMILES): C#CCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: DOQVBNTWSDZPPA-WOUKDFQISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 337.36, ALogP -1.25, HBA 10, HBD 4, PSA 139.54, QED 0.31
Compound (SMILES): CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NVINXDUHMZXGJN-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 383.47, ALogP 0.69, HBA 10, HBD 4, PSA 139.54, QED 0.29
Compound (SMILES): Cc1cccc(Nc2nc(Cl)nc(Cl)n2)c1
InChIKey: PFXOXPWDWFPCOT-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of GST-fused human NF-kappaB p50 subunit DNA binding activity assessed as shortened diffusion time by fluorescence correlation spectroscopy
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 255.11, ALogP 3.23, HBA 4, HBD 1, PSA 50.7, QED 0.89
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)O)c1ccccc1
InChIKey: LANHZWUYRYEIAF-HWQWZYBXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 HXB2 protease L90M mutant
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 915.17, ALogP 5.15, HBA 9, HBD 8, PSA 246.12, QED 0.06
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(C)C)C(=O)O
InChIKey: SORMWIPKEYFAQA-DUGSHLAESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 HXB2 protease L90M mutant
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 878.11, ALogP 2.03, HBA 10, HBD 11, PSA 290.95, QED 0.03
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCC(=O)O)NC(=O)C(N)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)O
InChIKey: DTHDBWXZNXEZIN-SBKKBFFFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 HXB2 protease L90M mutant
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 880.06, ALogP 3.21, HBA 9, HBD 9, PSA 272.14, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C(N)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1ccc(Cl)cc1)C(=O)O
InChIKey: GAMVLIUHJHWAHQ-XXVRPTAGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 HXB2 protease L90M mutant
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 907.3, ALogP 2.56, HBA 9, HBD 9, PSA 272.14, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)O
InChIKey: WCHMIALONYFWSU-PEEMADJISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 HXB2 protease L90M mutant
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1025.3
Compound (SMILES): NC(CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: XKMQANYNBBCJRN-BUNAAHIYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 HXB2 protease L90M mutant
Measurement: Ki = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 882.5, ALogP 3.12, HBA 9, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C(N)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: KYCOJGAEYMMOEU-SBKKBFFFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 HXB2 protease L90M mutant
Measurement: Ki = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 903.18, ALogP 2.64, HBA 9, HBD 11, PSA 296.74, QED 0.04
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3ccc4ccccc4c3n2)cc1
InChIKey: YBLFBBGJHIUGBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 377.42, ALogP 4.16, HBA 4, HBD 1, PSA 84.33, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3ccc4c(c3n2)CCCC4)cc1
InChIKey: JDDCHQYJQPPDNS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 381.45, ALogP 3.88, HBA 4, HBD 1, PSA 84.33, QED 0.74
Compound (SMILES): Nc1nc(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PDBXBADUAMLWQV-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 381.46, ALogP 0.44, HBA 10, HBD 4, PSA 139.54, QED 0.56
Compound (SMILES): Nc1nc(SCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MLHGXCLLTNBCPQ-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 395.49, ALogP 0.69, HBA 10, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc(F)cc1
InChIKey: AAGFPQMUULEKGM-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh-Light2 cells after 48 hrs by Gli1 reporter gene assay in presence of SAG
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.8, ALogP 5.27, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): Nc1nc(SCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LRXZMRCIHPZHGY-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to A2A adenosine receptor
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 409.51, ALogP 1.08, HBA 10, HBD 4, PSA 139.54, QED 0.41
Compound (SMILES): Nc1nc(SC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BKAKXUFKRFRPHG-IDTAVKCVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 367.43, ALogP 0.05, HBA 10, HBD 4, PSA 139.54, QED 0.55
Compound (SMILES): Nc1nc(SCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NHKVVDFZMRMNRB-XNIJJKJLSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 389.44, ALogP 0.31, HBA 10, HBD 4, PSA 139.54, QED 0.36
Compound (SMILES): Nc1nc(SCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CXOXIPPSARAPHK-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 403.46, ALogP 0.35, HBA 10, HBD 4, PSA 139.54, QED 0.34
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIKey: FHAVXGOLQVVZBK-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh-Light2 cells after 48 hrs by Gli1 reporter gene assay in presence of SAG
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 377.83, ALogP 5.14, HBA 3, HBD 2, PSA 67.01, QED 0.52
Compound (SMILES): Nc1nc(SCCC2COCCO2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YMCJJBIBVPMGMO-YXYADJKSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 413.46, ALogP -1.08, HBA 12, HBD 4, PSA 158, QED 0.34
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc(OC)c1OC
InChIKey: WPVPAGJUOPBMCZ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh-Light2 cells after 48 hrs by Gli1 reporter gene assay in presence of SAG
Measurement: IC50 = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.88, ALogP 5.16, HBA 5, HBD 2, PSA 85.47, QED 0.43
Compound (SMILES): CCOc1cc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc(OCC)c1OCC
InChIKey: ZHGPVKTVDZWQER-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh-Light2 cells after 48 hrs by Gli1 reporter gene assay in presence of SAG
Measurement: IC50 = 1325 nM (pChEMBL 5.880000114440918)
Descriptors: MW 445.52, ALogP 5.68, HBA 5, HBD 2, PSA 85.47, QED 0.35
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(Cl)cc1
InChIKey: QKKLUASVVJOQNW-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.8, ALogP 4.14, HBA 4, HBD 1, PSA 45.97, QED 0.58
Compound (SMILES): COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)ccc1O
InChIKey: ULUUPBXLBTXAFU-LICLKQGHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.38, ALogP 3.2, HBA 6, HBD 2, PSA 75.43, QED 0.57
Compound (SMILES): Oc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIKey: CWMYVVQXCGHEAH-MHWRWJLKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4203 nM (pChEMBL 5.380000114440918)
Descriptors: MW 296.36, ALogP 3.2, HBA 5, HBD 2, PSA 66.2, QED 0.58
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(S(C)(=O)=O)cc3)cc2c1
InChIKey: RQIQNXKCKAJTPF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.37, ALogP 3.25, HBA 3, HBD 1, PSA 59.16, QED 0.81
Compound (SMILES): Nc1nc(SCCC2OCCO2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NDIJERZOIGKCQX-FRJWGUMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 399.43, ALogP -1.12, HBA 12, HBD 4, PSA 158, QED 0.34
Compound (SMILES): Clc1nc(Cl)nc(Nc2ccccc2)n1
InChIKey: SACFASUHQGNXOD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of GST-fused human NF-kappaB p50 subunit DNA binding activity assessed as shortened diffusion time by fluorescence correlation spectroscopy
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 241.08, ALogP 2.92, HBA 4, HBD 1, PSA 50.7, QED 0.88
Compound (SMILES): CC(C)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIKey: HZIYJENFXOPSFC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.16, ALogP 4.05, HBA 4, HBD 1, PSA 50.7, QED 0.92
Compound (SMILES): CCOc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIKey: BUCOSULJIXFZHS-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of GST-fused human NF-kappaB p50 subunit DNA binding activity assessed as shortened diffusion time by fluorescence correlation spectroscopy
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.13, ALogP 3.32, HBA 5, HBD 1, PSA 59.93, QED 0.93
Compound (SMILES): O=C(Cc1ccccc1)NC(CSSCC(NC(=O)Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: DWRCRIMPBCLETK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5XJA0
Assay: Inhibition of zebra fish recombinant TDP2 using alpha32P-cordycepin-3'-labeled TY19 as substrate after 15 mins by PAGE method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.58, ALogP 1.99, HBA 6, HBD 4, PSA 132.8, QED 0.25
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: ROSMFNBDJFKURP-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh-Light2 cells after 48 hrs by Gli1 reporter gene assay in presence of SAG
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 377.83, ALogP 5.14, HBA 3, HBD 2, PSA 67.01, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cccc(C(F)(F)F)c1
InChIKey: MKPLCANWDSSFRJ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh-Light2 cells after 48 hrs by Gli1 reporter gene assay in presence of SAG
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.8, ALogP 6.15, HBA 2, HBD 2, PSA 57.78, QED 0.42
Compound (SMILES): CC(C)(CO)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: ZKJSUXYYCBKKHN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 579.78, ALogP 5.93, HBA 6, HBD 1, PSA 101.4, QED 0.26
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCNC(=O)CCN)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: BLCZHIFSBSOPKO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 527.62, ALogP 1.55, HBA 8, HBD 7, PSA 175.04, QED 0.15
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCNC(=O)C[N+](C)(C)C)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2.[Cl-]
InChIKey: WCFXZINWZZFXIR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 556.68, ALogP 1.91, HBA 7, HBD 6, PSA 149.02, QED 0.16
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCNC(=O)C(N)CCCN)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: ZRGLSSFFNJDYDK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 570.69, ALogP 1.27, HBA 9, HBD 8, PSA 201.06, QED 0.11
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CC=CC[C@H]1C(=O)O
InChIKey: NYNHZOFZAMITQY-NWDGAFQWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Allosteric modulator activity at human mGlu4 receptor expressed in CHO cells coexpressing Gqi5 assessed as effect on calcium flux
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 314.17, ALogP 3.6, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCNC(=N)N)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: QHULJWORIMDFMN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 498.58, ALogP 1.57, HBA 7, HBD 8, PSA 181.82, QED 0.13
Compound (SMILES): CC(C)(O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: UXVOVBOPSKMAOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 565.76, ALogP 5.68, HBA 6, HBD 1, PSA 101.4, QED 0.29
Compound (SMILES): CN(C)CC(=O)NCCCC(=O)Nc1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1
InChIKey: HKBJMFYJKMLPOJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 541.65, ALogP 1.76, HBA 8, HBD 6, PSA 152.26, QED 0.17
Compound (SMILES): CN1CCN(CC(=O)NCCCC(=O)Nc2ccc(CC(C)(C)NCC(O)c3ccc(O)c4c3OCC(=O)N4)cc2)CC1
InChIKey: HTVRMSIYWXZESL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 596.73, ALogP 1.45, HBA 9, HBD 6, PSA 155.5, QED 0.15