lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: KCTPIHXVLNNXIG-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 540.79, ALogP 6.97, HBA 5, HBD 1, PSA 82.44, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3csc4ccccc34)cc(C(F)(F)F)n2)cc1
InChIKey: GICWBZDVCDJHRK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.49, ALogP 4.64, HBA 6, HBD 2, PSA 97.97, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3csc4ccccc34)cc(C(F)(F)F)n2)cc1
InChIKey: QFCAYYXTESRCMF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.51, ALogP 5.39, HBA 6, HBD 1, PSA 71.95, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3cc4ccccc4s3)cc(C(F)(F)F)n2)cc1
InChIKey: DLWFZKKISURUAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 463.51, ALogP 5.39, HBA 6, HBD 1, PSA 71.95, QED 0.43
Compound (SMILES): C[C@@H](O[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CO)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NTPXRAIABDEODW-BNQVVEKUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 551.5, ALogP 6.7, HBA 4, HBD 1, PSA 59, QED 0.42
Compound (SMILES): NOC(=O)CN(CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2ccncc2)CC1
InChIKey: RWSFKSXINPCVFT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 545.06, ALogP 3.21, HBA 8, HBD 1, PSA 122.9, QED 0.41
Compound (SMILES): C[C@@H](O[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CO)[C@@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NMSPALGCNSEFGV-VUVCYMEASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 533.51, ALogP 6.57, HBA 4, HBD 1, PSA 59, QED 0.44
Compound (SMILES): O=C(O)CN(CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2ccncc2)CC1
InChIKey: OVHSATJSRAHIPN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 530.05, ALogP 3.88, HBA 6, HBD 1, PSA 107.88, QED 0.45
Compound (SMILES): CCCOc1cc(NC(C)=O)nc(SC)n1
InChIKey: SXTYNRQUEVYKGM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 241.32, ALogP 1.95, HBA 5, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): CCCOc1cc(NC(=O)CC)nc(SC)n1
InChIKey: QYJDYRFPFRKOAF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 255.34, ALogP 2.34, HBA 5, HBD 1, PSA 64.11, QED 0.62
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WRHNLIOZZWRRPX-HFXSLSFNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 466.6, ALogP 2.75, HBA 6, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): O=C(Cc1cccs1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WRHNLIOZZWRRPX-MFYLVTQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 466.6, ALogP 2.75, HBA 6, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): COc1ccc(CC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: XGQDPCKDESSOSN-YDYXKFJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 490.6, ALogP 2.69, HBA 6, HBD 3, PSA 91.26, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3cccs3)cc(OC3CCCC3)n2)cc1
InChIKey: UWEXWKJAXDNZFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 429.57, ALogP 4.54, HBA 7, HBD 1, PSA 81.18, QED 0.59
Compound (SMILES): COCCOc1cc(NCc2cccs2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: UVKQQRPZWOKEMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 419.53, ALogP 3.25, HBA 8, HBD 1, PSA 90.41, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: OPZCQWPYINXWCE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 512.74, ALogP 6.19, HBA 5, HBD 1, PSA 82.44, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: LAFMAFCLPZXIFM-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 484.69, ALogP 5.41, HBA 5, HBD 1, PSA 82.44, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccc(OC(F)(F)F)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: AHDBIGZJHQKBEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.41, ALogP 5.08, HBA 6, HBD 1, PSA 81.18, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: LAZRDZBRMYHKHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 200.7 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.38, ALogP 3.77, HBA 6, HBD 1, PSA 85.09, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3cc4ccccc4s3)cc(C(F)(F)F)n2)cc1
InChIKey: IOKHVTVGMYVISS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.49, ALogP 4.64, HBA 6, HBD 2, PSA 97.97, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccncc3)cc(C(F)(F)F)n2)cc1
InChIKey: HXBWERLLHVXHGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 408.41, ALogP 3.57, HBA 6, HBD 1, PSA 84.84, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: DHCKGWRSGKQVAK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 398.37, ALogP 3.01, HBA 6, HBD 2, PSA 111.11, QED 0.68
Compound (SMILES): CNC(=O)C1CC=CC1n1cnc2c(NCc3ccccc3I)ncnc21
InChIKey: WFTSGWJZPFCMCC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-N6-phenylisopropyladenosine from adenosine A1 receptor in rat cerebral cortical membrane
Measurement: Ki = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 474.31, ALogP 2.91, HBA 6, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)s2)cc1
InChIKey: RSMDTYFYMJISKA-NBEIKUQISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.52, ALogP 4.6, HBA 5, HBD 1, PSA 68.65, QED 0.7
Compound (SMILES): CCOC(=O)CN(CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2ccncc2)CC1
InChIKey: VNVWFBNAYNGLRG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 558.1, ALogP 4.36, HBA 7, HBD 0, PSA 96.88, QED 0.34
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)nc1
InChIKey: NJVIQYGVTISQPV-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 412.87, ALogP 4.09, HBA 5, HBD 3, PSA 91.68, QED 0.46
Compound (SMILES): CCOc1ccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1
InChIKey: SKGSAIPZQWUHHJ-PIZZNKLWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 639.22, ALogP 4.33, HBA 7, HBD 4, PSA 133.99, QED 0.23
Compound (SMILES): COc1ccc(NCCCOc2ccc3ccccc3c2)cc1
InChIKey: KMTMJRLLJVKOMG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at PPARgamma
Measurement: EC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 307.39, ALogP 4.73, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OVWRNTYBUBIDEH-OUBLWOLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 460.57, ALogP 2.68, HBA 5, HBD 3, PSA 82.03, QED 0.64
Compound (SMILES): COc1cccc(CC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: NDMFIPAPAHHNRM-YDYXKFJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 490.6, ALogP 2.69, HBA 6, HBD 3, PSA 91.26, QED 0.58
Compound (SMILES): CCOc1cc(NCc2cccs2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: HEVAVDXWJNLGMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 389.5, ALogP 3.62, HBA 7, HBD 1, PSA 81.18, QED 0.66
Compound (SMILES): CCN(CC)c1cc(NCc2cccs2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: KAJVNXBRUJUOML-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 416.57, ALogP 4.07, HBA 7, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): CC[S+]([O-])c1cc(NCc2cccs2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: HJLSZJSABIWMKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 421.57, ALogP 3.35, HBA 7, HBD 1, PSA 95.01, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccc(C(F)(F)F)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: RMWPVHACDSIQRH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 475.41, ALogP 5.2, HBA 5, HBD 1, PSA 71.95, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3cc(F)cc(F)c3)cc(C(F)(F)F)n2)cc1
InChIKey: XFPXXROUHYJETB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 300.3 nM (pChEMBL 6.519999980926514)
Descriptors: MW 443.4, ALogP 4.46, HBA 5, HBD 1, PSA 71.95, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIKey: HFNCDTLLKXJJMV-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 526.77, ALogP 7.05, HBA 5, HBD 1, PSA 82.44, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3ccncc3)cc(C(F)(F)F)n2)cc1
InChIKey: FPBHFIQVIJADPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 409.39, ALogP 2.82, HBA 6, HBD 2, PSA 110.86, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3cccnc3)cc(C(F)(F)F)n2)cc1
InChIKey: OSZHGKPTGZDZDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.41, ALogP 3.57, HBA 6, HBD 1, PSA 84.84, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2c([N+](=O)[O-])c(O)ccc12
InChIKey: BGUBUSIGKOWDPO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 10750 nM (pChEMBL 4.96999979019165)
Descriptors: MW 221.17, ALogP 1.72, HBA 5, HBD 1, PSA 93.58, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3cccnc3)cc(C(F)(F)F)n2)cc1
InChIKey: PDSSOAPSXCJHFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.39, ALogP 2.82, HBA 6, HBD 2, PSA 110.86, QED 0.67
Compound (SMILES): Cc1c(Br)c(=O)oc2c(C=O)c(O)ccc12
InChIKey: YMUFHKSSNMFQIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition Assay: A fusion protein comprising glutathione S transferase (GST) and human IRE-1alpha (GST-IRE-1alpha) obtained from a 500 ml baculovirus-infected insect cell culture can be used to measure IRE-1alpha activity in vitro. Five ul of a reaction mixture comprising IX reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water is added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution are added to test wells. Three ul of a 128 ng/ml IRE-1alpha preparation are added to each test well and to positive control wells (final concentration 5.82 ng/well). Negative control wells contain only reaction mixture and test compound.After spinning the plates at 1200 rpm for 30 seconds, 3 ul of an IRE-1alpha human mini-XBP-1 mRNA stem-loop substrate 5'-CAGUCCGCAGCACUG-3' (SEQ ID NO:1), labeled with the fluorescent dye Cy5 at the 5' end and Black Hole Quencher 2.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 283.08, ALogP 2.38, HBA 4, HBD 1, PSA 67.51, QED 0.64
Compound (SMILES): CCc1oc(-c2ccc(C)cc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1
InChIKey: YUNKXIVAULWGSR-MIRVZWSXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.48, ALogP 4.39, HBA 5, HBD 1, PSA 81.79, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C(F)(F)F)o2)cc1
InChIKey: NWEZZBGHDOYLJT-LDTOLXSISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.42, ALogP 4.85, HBA 5, HBD 1, PSA 81.79, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)c(C)c1
InChIKey: MPBCEXSZGSLMSZ-LMTLIKQPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.48, ALogP 4.44, HBA 5, HBD 1, PSA 81.79, QED 0.71
Compound (SMILES): C[C@@H](O[C@H]1[C@H](c2ccc(F)cc2)CN(C(=O)OC(C)(C)C)[C@H]1CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UBQDOJPOYGFWGG-BNQVVEKUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 551.5, ALogP 6.7, HBA 4, HBD 1, PSA 59, QED 0.42
Compound (SMILES): CC(C)N(CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2ccncc2)CC1
InChIKey: OFIRSLWDIXXKGW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.09, ALogP 5.21, HBA 5, HBD 0, PSA 70.58, QED 0.41
Compound (SMILES): CCN(CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2ccncc2)CC1
InChIKey: JUJRQCLTINFJII-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.06, ALogP 4.82, HBA 5, HBD 0, PSA 70.58, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)s1
InChIKey: CHSPXANSXHDQCC-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 401.92, ALogP 4.63, HBA 4, HBD 3, PSA 69.56, QED 0.48
Compound (SMILES): COc1cc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc(OC)c1O
InChIKey: RMJZYHPSFHOHAM-RQZCQDPDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 336.37, ALogP 1.81, HBA 6, HBD 2, PSA 111.21, QED 0.81
Compound (SMILES): COc1cccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)c1
InChIKey: LKEAWPFPRMCJNH-RZDMPUFOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.255 nM (pChEMBL 9.59000015258789)
Descriptors: MW 625.19, ALogP 3.94, HBA 7, HBD 4, PSA 133.99, QED 0.25
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: SODRQESUEWMWQE-YDYXKFJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 474.6, ALogP 3.07, HBA 5, HBD 3, PSA 82.03, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nccc(NCc3cccs3)n2)cc1
InChIKey: GMZASHSKZUFXGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 345.45, ALogP 3.22, HBA 6, HBD 1, PSA 71.95, QED 0.77
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIKey: YPKTXZIPPCLPEY-CQHBHFLSSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Binding affinity to E-selectin SCR2 domain (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 578.65, ALogP -0.59, HBA 12, HBD 7, PSA 204.83, QED 0.17
Compound (SMILES): CC(C)Nc1cc(NCc2cccs2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: VKYBVWXVXZGXSX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 402.55, ALogP 4.04, HBA 7, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nccc(NCc3ccccc3)n2)cc1
InChIKey: AHTPIUOAEOUAGP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.16, HBA 5, HBD 1, PSA 71.95, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIKey: ISJCKZYODNBHIK-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.71, ALogP 6.27, HBA 5, HBD 1, PSA 82.44, QED 0.26
Compound (SMILES): CC(C)Nc1cc(NCc2ccccc2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: FBTUDRDQFRSCDH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 273.8 nM (pChEMBL 6.559999942779541)
Descriptors: MW 396.52, ALogP 3.98, HBA 6, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIKey: SQRCRMYSWTYSAM-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.66, ALogP 5.49, HBA 5, HBD 1, PSA 82.44, QED 0.35
Compound (SMILES): CC(C)c1ccc(CNc2cc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIKey: UKKJDWZQRFYEPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.5, ALogP 5.3, HBA 5, HBD 1, PSA 71.95, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3ccccn3)cc(C(F)(F)F)n2)cc1
InChIKey: AGSRHQZFLRAERS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.39, ALogP 2.82, HBA 6, HBD 2, PSA 110.86, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccccn3)cc(C(F)(F)F)n2)cc1
InChIKey: KFNRPYNOMDOZLM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.41, ALogP 3.57, HBA 6, HBD 1, PSA 84.84, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3ccsc3)cc(C(F)(F)F)n2)cc1
InChIKey: ZRRYXKCNPQIHJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 414.43, ALogP 3.48, HBA 6, HBD 2, PSA 97.97, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccsc3)cc(C(F)(F)F)n2)cc1
InChIKey: RCOODISMOULOJD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 413.45, ALogP 4.24, HBA 6, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1C
InChIKey: UFMFZMDUAJJNSE-LMTLIKQPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.48, ALogP 4.44, HBA 5, HBD 1, PSA 81.79, QED 0.71
Compound (SMILES): Cc1c(Br)c(=O)oc2c(Br)c(O)c(O)cc12
InChIKey: ZIDMZBIYZNIQPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.96, ALogP 3.04, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): Cc1cccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)c1
InChIKey: HAKGLNXMZVANHY-NBEIKUQISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 373.45, ALogP 4.14, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): Cc1ccccc1-c1nc(CCCC[C@H]2CO[C@@](C)(C(=O)O)OC2)c(C)o1
InChIKey: ZRIUBGGKVAZEKR-NBEIKUQISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.45, ALogP 4.14, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SUITYIWBXSZXIQ-MJRZITLZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of human PXR induction
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 475.4, ALogP 6.1, HBA 2, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccncc2)CC1
InChIKey: HZGBUMMSROXMIW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.96, ALogP 3.4, HBA 5, HBD 0, PSA 70.58, QED 0.6
Compound (SMILES): CN(C(=O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1
InChIKey: SAAPIUPGWBJXTA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 457.98, ALogP 3.79, HBA 5, HBD 0, PSA 70.58, QED 0.58
Compound (SMILES): CN(C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1
InChIKey: HWLIJCDVIPMZOD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.01, ALogP 4.18, HBA 5, HBD 0, PSA 70.58, QED 0.54
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)nc1
InChIKey: JUBKAVTXCSVZRR-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 396.87, ALogP 3.97, HBA 4, HBD 3, PSA 82.45, QED 0.5
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c1
InChIKey: MEVGYBUXWXTZND-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 410.9, ALogP 4.65, HBA 4, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): COc1cc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: GIDYOVGCUFSKBS-VCHYOVAHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 350.4, ALogP 2.11, HBA 6, HBD 1, PSA 100.21, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(/C=C3\SC(=S)NC3=O)c3ccccc32)cc1
InChIKey: CNSLKOTZZFTOSZ-YVLHZVERSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.53, ALogP 3.68, HBA 6, HBD 1, PSA 68.17, QED 0.52
Compound (SMILES): O=C(/C=C/Cc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KEYYWKJLTWUQSG-RBYGLZBISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 486.61, ALogP 3.24, HBA 5, HBD 3, PSA 82.03, QED 0.55
Compound (SMILES): COc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OCc1ccccc1C
InChIKey: ZCLHILBDOCNFIU-SXGWCWSVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.38, ALogP 4.83, HBA 5, HBD 1, PSA 47.56, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(O)cc(NCc3ccccc3)n2)cc1
InChIKey: UXAKNAREINRSED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 355.42, ALogP 2.86, HBA 6, HBD 2, PSA 92.18, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(O)cc(NCc3cccs3)n2)cc1
InChIKey: KKJOEUUEBZMISE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 361.45, ALogP 2.93, HBA 7, HBD 2, PSA 92.18, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: USIIIERPAJGWCS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 526.81, ALogP 7.33, HBA 5, HBD 1, PSA 65.37, QED 0.17
Compound (SMILES): Cc1cccc(CNc2cc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIKey: SNFGCKVCPRRLSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 421.44, ALogP 4.49, HBA 5, HBD 1, PSA 71.95, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: OHGIUXCURGDCJA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 498.76, ALogP 6.55, HBA 5, HBD 1, PSA 65.37, QED 0.22
Compound (SMILES): Cc1ccccc1CNc1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: PZWIQKRGUIBAAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 421.44, ALogP 4.49, HBA 5, HBD 1, PSA 71.95, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3cccs3)cc(C(F)(F)F)n2)cc1
InChIKey: RBYUXNKKRZGNIT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 414.43, ALogP 3.48, HBA 6, HBD 2, PSA 97.97, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3cccs3)cc(C(F)(F)F)n2)cc1
InChIKey: NHWBUIULKLBZEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 413.45, ALogP 4.24, HBA 6, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3ccccc3)cc(C(F)(F)F)n2)cc1
InChIKey: QKPDZHTWIAMWIW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in Homo sapiens (human) whole blood
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 408.41, ALogP 3.42, HBA 5, HBD 2, PSA 97.97, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccccc3)cc(C(F)(F)F)n2)cc1
InChIKey: STQCNLNBMACVIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.42, ALogP 4.18, HBA 5, HBD 1, PSA 71.95, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1F
InChIKey: KZUDVENDSUODSU-GGYDESQDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.44, ALogP 4.27, HBA 5, HBD 1, PSA 81.79, QED 0.71
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)NC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UZFQUSTZMHSQPN-VNNGDKDKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 476.39, ALogP 5.5, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CCc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1
InChIKey: IWKMXHIFDGSHAC-LMTLIKQPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.48, ALogP 4.39, HBA 5, HBD 1, PSA 81.79, QED 0.68
Compound (SMILES): CN(C(=O)CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1
InChIKey: PBHIXPUHPSKDPM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 486.04, ALogP 4.57, HBA 5, HBD 0, PSA 70.58, QED 0.49
Compound (SMILES): CN(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2ccncc2)CC1
InChIKey: VLYDDRYGRILLIL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 472.01, ALogP 4.04, HBA 5, HBD 0, PSA 70.58, QED 0.54
Compound (SMILES): O=C(O)c1ccc(Nc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: JORZYQDONOCUPN-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 410.9, ALogP 4.65, HBA 4, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): O=C(O)c1cccc(Oc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c1
InChIKey: LSLUBIPGYQOBQJ-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 411.89, ALogP 4.7, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): COc1cc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc(OC)c1
InChIKey: RFNXRHDARWEVTJ-LICLKQGHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 320.37, ALogP 2.1, HBA 5, HBD 1, PSA 90.98, QED 0.85
Compound (SMILES): COc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: XKSBXINIYLJDPK-LICLKQGHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 320.37, ALogP 2.1, HBA 5, HBD 1, PSA 90.98, QED 0.85
Compound (SMILES): c1ccc(CNCCOc2ccc3ccccc3c2)cc1
InChIKey: OYPNZTFRKCYROZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at PPARgamma
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.37, ALogP 4.01, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Cc1ccc(/N=C2/NC(=O)S/C2=C\c2ccccc2Cl)cc1
InChIKey: MUCJXSBTDQWGHQ-GDNBJRDFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.82, ALogP 5.18, HBA 3, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=C(O)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: ZXYVSSPBAVCSEA-IBHWKQIPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 10.08 nM (pChEMBL 8)
Descriptors: MW 490.56, ALogP 2.45, HBA 6, HBD 4, PSA 119.33, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1cc(NCc2cccs2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: JBKASQFEWCYWGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 144.5 nM (pChEMBL 6.840000152587891)
Descriptors: MW 437.57, ALogP 3.01, HBA 8, HBD 1, PSA 106.09, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1cc(NCc2ccccc2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: GLEHZQNFOBIZSP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 431.54, ALogP 2.95, HBA 7, HBD 1, PSA 106.09, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: FTUJPAPOEPYXCC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.7, ALogP 5.77, HBA 5, HBD 1, PSA 65.37, QED 0.3
Compound (SMILES): CCSc1cc(NCc2cccs2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: TULMYMURBSZCRC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 405.57, ALogP 4.33, HBA 7, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccc(F)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: JMSUJBHMFHREJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 425.41, ALogP 4.32, HBA 5, HBD 1, PSA 71.95, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: XUSDVLHKNBOGJY-FYYLOGMGSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of aCDase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.57, ALogP 4.81, HBA 5, HBD 3, PSA 112.7, QED 0.19
Compound (SMILES): Cc1c(Br)c(=O)oc2c(Br)c(O)ccc12
InChIKey: MSOLROYRAHCJNK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.96, ALogP 3.33, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)N(C)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WKRDVSIKEVMSAS-FBUPISGDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 490.42, ALogP 5.84, HBA 2, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1
InChIKey: IMYPSTHZBIWMNA-NBEIKUQISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 373.45, ALogP 4.14, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1OC
InChIKey: WUBFAXNVDMCVIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 484.94, ALogP 7.1, HBA 5, HBD 1, PSA 69.68, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1
InChIKey: QTPKHJFVPSPPPA-GGYDESQDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.45, ALogP 3.84, HBA 6, HBD 1, PSA 91.02, QED 0.69
Compound (SMILES): CN(CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2ccncc2)CC1
InChIKey: LDDPDPYFONZHTF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 486.04, ALogP 4.43, HBA 5, HBD 0, PSA 70.58, QED 0.49
Compound (SMILES): CC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: BACQNIUODFQAMD-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 418.54, ALogP 4.74, HBA 4, HBD 4, PSA 81.59, QED 0.36
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: RKZRYYZYWFDKCO-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.89, ALogP 4.7, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): O=C(O)c1cccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c1
InChIKey: RHIYTZJWYZYGSK-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 395.89, ALogP 4.57, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)[nH]2)nc1
InChIKey: TUASFNZQWJGIHZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): O=c1[nH]c2ccccc2nc1-c1cc(Cl)n[nH]1
InChIKey: HKRYFPDYIBYUGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3336 nM (pChEMBL 5.480000019073486)
Descriptors: MW 246.66, ALogP 1.97, HBA 3, HBD 2, PSA 74.43, QED 0.69
Compound (SMILES): CCOc1cc(/C=N/c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: QUVNXCFAMZQWJV-LICLKQGHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 47910 nM (pChEMBL 4.320000171661377)
Descriptors: MW 320.37, ALogP 2.19, HBA 5, HBD 2, PSA 101.98, QED 0.82
Compound (SMILES): COc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1O
InChIKey: COBVPYXANNBBCS-CXUHLZMHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 306.34, ALogP 1.8, HBA 5, HBD 2, PSA 101.98, QED 0.84
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1
InChIKey: KPADBDNNTIZFCK-SDQBBNPISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.74, ALogP 3.83, HBA 6, HBD 1, PSA 102.45, QED 0.51
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
InChIKey: ZTQRQPGYCKVROX-YWEYNIOJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.3, ALogP 1.79, HBA 6, HBD 2, PSA 92.47, QED 0.37
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: ZASGFBMVJZMFGS-LCYFTJDESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 422.47, ALogP 2.85, HBA 8, HBD 1, PSA 115.61, QED 0.26
Compound (SMILES): COc1ccc(-c2ccc(/C=C3\SC(=S)NC3=O)o2)c([N+](=O)[O-])c1
InChIKey: PDCLYGIATHFPST-QPEQYQDCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 362.39, ALogP 3.35, HBA 7, HBD 1, PSA 94.61, QED 0.39
Compound (SMILES): CN(C)c1cccc(C(=O)NC2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: RMQSHJZEEHRRBV-DNZFFYPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 489.62, ALogP 2.82, HBA 6, HBD 3, PSA 85.27, QED 0.6
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC(c1ccc(O)cc1)CC2
InChIKey: OGMCFUGKYKHGSN-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Inhibition of Streptococcus pneumoniae MurF
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 592.53, ALogP 5.18, HBA 7, HBD 2, PSA 119.73, QED 0.42