lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O[C@H]1CCOC1
InChIKey: PAMMCLXVBWLYOZ-OALUTQOASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Activation of human liver cathepsin L using Z-FR-AMC as substrate measured for 120 mins by fluorescence assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 369.42, ALogP 2.12, HBA 5, HBD 1, PSA 73.86, QED 0.72
Compound (SMILES): O=C1CCC(c2ccc(NC(=O)Cc3cccnc3)cc2)=NN1
InChIKey: FUPXLENZPBCJPN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B expressed in insect Sf9 cells assessed as residual cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 308.34, ALogP 1.88, HBA 4, HBD 2, PSA 83.45, QED 0.9
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCCCc2ccccc2)c2occc12
InChIKey: DNXXGSQBUHLQQM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Inhibition of mouse Kv1.3 expressed in L929 cells at -80 mV holding potential by whole cell patch-clamp method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.38, ALogP 4.36, HBA 5, HBD 1, PSA 68.9, QED 0.51
Compound (SMILES): CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2O)nc2ccccc12)c1ccccc1
InChIKey: NLPMIIQJZSJSFM-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 475.57, ALogP 4.86, HBA 5, HBD 3, PSA 108.39, QED 0.35
Compound (SMILES): CC[C@H](NC(=O)c1c(N=[N+]=[N-])c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: OYMQAUGVVSSYJA-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 407.48, ALogP 6.72, HBA 3, HBD 1, PSA 90.75, QED 0.22
Compound (SMILES): CC[C@H](NC(=O)c1c(S)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: SIKMIEJCRVCZAS-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 398.53, ALogP 6.07, HBA 3, HBD 2, PSA 41.99, QED 0.4
Compound (SMILES): CC[C@H](NC(=O)c1c(SCc2ccc(OC)cc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: KRHSSMDNKKQZDE-NDEPHWFRSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 518.68, ALogP 8.08, HBA 4, HBD 1, PSA 51.22, QED 0.2
Compound (SMILES): CC[C@H](NC(=O)c1c(SSc2c(-c3ccccc3)nc3ccccc3c2C(=O)N[C@@H](CC)c2ccccc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: JBBBVVLGUXWNBB-ZAQUEYBZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 795.05, ALogP 12.68, HBA 6, HBD 2, PSA 83.98, QED 0.11
Compound (SMILES): CC[C@@H](c1ccccc1)n1sc2c(-c3ccccc3)nc3ccccc3c2c1=O
InChIKey: ASRHFTGREBNMLA-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.51, ALogP 6.28, HBA 4, HBD 0, PSA 34.89, QED 0.36
Compound (SMILES): CCCCC(CC)CNC1=N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: BHKDECHHVWZZOA-ZMBMDPTESA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 288.39, ALogP -0.35, HBA 6, HBD 5, PSA 105.31, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: XGAOILXUBFKZJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 329.32, ALogP 0.35, HBA 8, HBD 2, PSA 158.18, QED 0.46
Compound (SMILES): Nc1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: HNFIGQWLNNIMIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 299.34, ALogP 0.02, HBA 7, HBD 3, PSA 141.06, QED 0.54
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1
InChIKey: ALIRWUVFVCMRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 631.78, ALogP 5.33, HBA 9, HBD 2, PSA 152.42, QED 0.36
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(C#N)c1
InChIKey: ZWYIKHUMFJYWPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 656.79, ALogP 5.2, HBA 10, HBD 2, PSA 176.21, QED 0.35
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(C#N)cc1
InChIKey: DLCRPOAIHJGMJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 656.79, ALogP 5.2, HBA 10, HBD 2, PSA 176.21, QED 0.35
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1
InChIKey: LPKJHRKTAGXLDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 649.77, ALogP 5.47, HBA 9, HBD 2, PSA 152.42, QED 0.35
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1
InChIKey: ZYJONYNPPDAAHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 666.23, ALogP 5.98, HBA 9, HBD 2, PSA 152.42, QED 0.32
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Br)cc1
InChIKey: GWXUFXULPMHRCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 710.68, ALogP 6.09, HBA 9, HBD 2, PSA 152.42, QED 0.3
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: IPGJCTOGVVZWNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 661.81, ALogP 5.34, HBA 10, HBD 2, PSA 161.65, QED 0.33
Compound (SMILES): CSc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: NZBAGRLISPMPGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 677.87, ALogP 6.05, HBA 10, HBD 2, PSA 152.42, QED 0.23
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: HBJDDBMBFNYDBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 645.81, ALogP 5.64, HBA 9, HBD 2, PSA 152.42, QED 0.34
Compound (SMILES): CCc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: CMYDORPUSYVKIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 659.83, ALogP 5.89, HBA 9, HBD 2, PSA 152.42, QED 0.31
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccccc2)cc1
InChIKey: UMPVDPDTLVIXGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 707.88, ALogP 7, HBA 9, HBD 2, PSA 152.42, QED 0.2
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1O
InChIKey: SNQWQJRPLHXQDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 726.68, ALogP 5.8, HBA 10, HBD 3, PSA 172.65, QED 0.28
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1Cl
InChIKey: FBDNCCJHCMPTIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 129.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 700.67, ALogP 6.63, HBA 9, HBD 2, PSA 152.42, QED 0.28
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccc(N3C4=C(C(=O)CCC4)C(c4ccc(Cl)cc4)C4=C3CCCC4=O)cc2)s1
InChIKey: HFOPGRFCSQCMTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 610.12, ALogP 4.71, HBA 9, HBD 2, PSA 152.42, QED 0.39
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccc(N3C4=C(C(=O)CCC4)C(c4ccc(Br)cc4)C4=C3CCCC4=O)cc2)s1
InChIKey: AXIHBIYBPWUMDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 654.57, ALogP 4.82, HBA 9, HBD 2, PSA 152.42, QED 0.37
Compound (SMILES): Cc1ccc(C2C3=C(CCCC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CCC3)cc1
InChIKey: FZUSOUIIKCKUND-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 589.7, ALogP 4.36, HBA 9, HBD 2, PSA 152.42, QED 0.42
Compound (SMILES): CCc1ccc(C2C3=C(CCCC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CCC3)cc1
InChIKey: RJOMGMBJSTUALU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 603.73, ALogP 4.62, HBA 9, HBD 2, PSA 152.42, QED 0.39
Compound (SMILES): CSc1ccc(C2C3=C(CCCC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CCC3)cc1
InChIKey: WUOFZTRBZLCFMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 621.77, ALogP 4.78, HBA 10, HBD 2, PSA 152.42, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: QRSMJZYCEJCRJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 335.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1185.45
Compound (SMILES): CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChIKey: VMSLCPKYRPDHLN-OAQYLSRUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.47, ALogP 4.25, HBA 5, HBD 3, PSA 94.83, QED 0.46
Compound (SMILES): CC(C)=CCC1(O)C(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O
InChIKey: DCDUVEGSUDNBOU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli MV1190 cells preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 416.56, ALogP 4.96, HBA 5, HBD 2, PSA 91.67, QED 0.33
Compound (SMILES): CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@@]2(O)C(=O)C(C(=O)CC(C)C)=C1O
InChIKey: DXPAMBUYLZRLIJ-QVKFZJNVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli MV1190 cells preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 2.9, HBA 6, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): O=C(CC12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2)NCc1ccncc1
InChIKey: JWFVPAXWWLPXMX-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 after 2 hrs by HPLC assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 394.95, ALogP 5.28, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCCCOc1ccc2cc(-c3noc([C@@H]4CCCN4C(=N)N)n3)ccc2c1.Cl
InChIKey: LQWRMGCIBIDVPX-FERBBOLQSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human Sphk1 expressed in baculovirus infected Sf9 insect cells using d-erythro-sphingosine as substrate measured after 20 mins in presence of [gamma-32P]ATP by liquid scintillation counting analysis
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 379.46, ALogP 4.1, HBA 5, HBD 2, PSA 101.26, QED 0.38
Compound (SMILES): CCCCCOc1ccc2cc(-c3noc([C@@H]4CCCN4C(=N)N)n3)ccc2c1.Cl
InChIKey: BMPUGRNLHOSEBK-FYZYNONXSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 393.49, ALogP 4.49, HBA 5, HBD 2, PSA 101.26, QED 0.35
Compound (SMILES): CCCCCCOc1ccc2cc(-c3noc([C@@H]4CCCN4C(=N)N)n3)ccc2c1.Cl
InChIKey: FJLFMLWYXSGNAI-BDQAORGHSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.52, ALogP 4.88, HBA 5, HBD 2, PSA 101.26, QED 0.31
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCc4ccc(C(F)(F)F)cc4)ccc3c2)no1
InChIKey: AGKWEAMVXLGQKS-BOXHHOBZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.48, ALogP 5.52, HBA 5, HBD 2, PSA 101.26, QED 0.29
Compound (SMILES): CCCCCOc1ccc2cc(-c3noc([C@@H]4[C@@H](O)CCN4C(=N)N)n3)ccc2c1.Cl
InChIKey: SYUYODDXPKNMOE-HLRBRJAUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 409.49, ALogP 3.46, HBA 6, HBD 3, PSA 121.49, QED 0.31
Compound (SMILES): CC(C)COc1ccc2cc(-c3noc([C@@H]4[C@@H](O)CCN4C(=N)N)n3)ccc2c1.Cl
InChIKey: PYKJHDPYCHLBFA-APTPAJQOSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 395.46, ALogP 2.93, HBA 6, HBD 3, PSA 121.49, QED 0.45
Compound (SMILES): CS(=O)(=O)c1cccc(N2CCN(Cc3ccc(C(F)(F)F)nc3)C(c3ccccc3)C2)c1
InChIKey: CTCGRQVHZGKQJF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 475.54, ALogP 4.57, HBA 5, HBD 0, PSA 53.51, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(CN2CCN(c3ccccc3)CC2c2ccccc2)cn1
InChIKey: MGAXXAQFWJEKCP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain(167 to 447 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gene assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.44, ALogP 5.16, HBA 3, HBD 0, PSA 19.37, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cccc(N2CCN(c3nccc(C(F)(F)F)n3)C(c3ccccc3)C2)c1
InChIKey: GWLPLKIBBKZUGZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.5, ALogP 3.97, HBA 6, HBD 0, PSA 66.4, QED 0.58
Compound (SMILES): CC(C)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1
InChIKey: XVRHEEOCNTZUNF-INIZCTEOSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 428.48, ALogP 3.25, HBA 6, HBD 0, PSA 66.4, QED 0.74
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1
InChIKey: YTEDTWJJQBCOTI-HNNXBMFYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.47, ALogP 3.39, HBA 6, HBD 0, PSA 66.4, QED 0.67
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(Cl)c(C(F)(F)F)n1
InChIKey: SWVQEDYQXWDKTA-HNNXBMFYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.92, ALogP 4.04, HBA 6, HBD 0, PSA 66.4, QED 0.62
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIKey: QJGPMJDHZAMQSJ-INIZCTEOSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 476.5, ALogP 2.88, HBA 7, HBD 1, PSA 86.63, QED 0.66
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1
InChIKey: HXOUVMGQDQYWNM-KRWDZBQOSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.55, ALogP 3.62, HBA 7, HBD 1, PSA 86.63, QED 0.62
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIKey: FPVIRRAMNBCEDK-KRWDZBQOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of Mineralocorticoid receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.53, ALogP 2.23, HBA 8, HBD 2, PSA 106.86, QED 0.64
Compound (SMILES): CC(C)[C@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIKey: FPVIRRAMNBCEDK-QGZVFWFLSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 488.53, ALogP 2.23, HBA 8, HBD 2, PSA 106.86, QED 0.64
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3C(F)(F)F)s2)ccc1CO
InChIKey: NLDOCDWHNYIGKV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to human LXRalpha
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 595.69, ALogP 5.72, HBA 6, HBD 1, PSA 91.75, QED 0.27
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2cccc3ccoc23)cc1.Cl
InChIKey: OVBBWZNCAHKRCI-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) using diapophytoene as substrate assessed as pigment formation after overnight incubation by spectrophotometric method
Measurement: IC50 = 683.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 307.39, ALogP 4.59, HBA 3, HBD 0, PSA 25.61, QED 0.67
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)c1
InChIKey: NLRHBVZSXCEKMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1185.45
Compound (SMILES): COc1cn(-c2ccccc2)nc(-c2ccnn2C)c1=O
InChIKey: JBFWTOWHYVPWSD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 282.3, ALogP 1.64, HBA 6, HBD 0, PSA 61.94, QED 0.73
Compound (SMILES): COc1cn(C)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: NCRLELXMEMVIAA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.3, ALogP 1.64, HBA 6, HBD 0, PSA 61.94, QED 0.73
Compound (SMILES): COc1cn(C2CC2)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: YSLYWQSAFZJUQS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 308.34, ALogP 2.44, HBA 6, HBD 0, PSA 61.94, QED 0.74
Compound (SMILES): COc1cn(CC2CC2)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: BMMJCDCWVKGXCA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 322.37, ALogP 2.51, HBA 6, HBD 0, PSA 61.94, QED 0.72
Compound (SMILES): COc1cn(CC(F)(F)F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: UGVZZMAOENVVLZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 350.3, ALogP 2.67, HBA 6, HBD 0, PSA 61.94, QED 0.73
Compound (SMILES): Cn1c(COc2cn(CC3CC3)nc(-c3ccnn3-c3ccccc3)c2=O)nc2ccccc21
InChIKey: DKSCREOWUFPHTD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452.52, ALogP 3.97, HBA 8, HBD 0, PSA 79.76, QED 0.37
Compound (SMILES): Cn1c(CCOc2cn(CC3CC3)nc(-c3ccnn3-c3ccccc3)c2=O)nc2ccccc21
InChIKey: BWKPFXVXOJIRAA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.55, ALogP 4.01, HBA 8, HBD 0, PSA 79.76, QED 0.35
Compound (SMILES): Cn1c(CCCOc2cn(CC3CC3)nc(-c3ccnn3-c3ccccc3)c2=O)nc2ccccc21
InChIKey: ZPCWQIXNFCKPGZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 480.57, ALogP 4.4, HBA 8, HBD 0, PSA 79.76, QED 0.29
Compound (SMILES): Cn1c(CCCCOc2cn(CC3CC3)nc(-c3ccnn3-c3ccccc3)c2=O)nc2ccccc21
InChIKey: IUYPIBZNZFSIIK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 494.6, ALogP 4.79, HBA 8, HBD 0, PSA 79.76, QED 0.26
Compound (SMILES): Cn1c(OCCOc2cn(CC3CC3)nc(-c3ccnn3-c3ccccc3)c2=O)nc2ccccc21
InChIKey: ZBBRAHJSBJCZLI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 482.54, ALogP 3.85, HBA 9, HBD 0, PSA 88.99, QED 0.3
Compound (SMILES): O=c1c(OCCN2CCn3c2nc2ccccc23)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
InChIKey: PMQGNBOUOYQTPQ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human PDE11A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.57, ALogP 3.75, HBA 9, HBD 0, PSA 83, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1cnc2c(F)cccc2c1O
InChIKey: INYXTNOQQMWYKI-ODCIPOBUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 343.75, ALogP 3.5, HBA 4, HBD 2, PSA 74.58, QED 0.56
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1)c1cnc2c(F)cccc2c1O
InChIKey: ZLJFERZCNROQEV-ODCIPOBUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 42250 nM (pChEMBL 4.369999885559082)
Descriptors: MW 343.75, ALogP 3.5, HBA 4, HBD 2, PSA 74.58, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1cnc2c(F)cccc2c1O
InChIKey: VGHOXFBPEWLPAE-ODCIPOBUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 343.75, ALogP 3.5, HBA 4, HBD 2, PSA 74.58, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccccc1F)c1cnc2c(F)cccc2c1O
InChIKey: BZPNOINSAZDIKY-ODCIPOBUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 327.29, ALogP 2.98, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cnc2c(F)cccc2c1O
InChIKey: GBYLTELRYCPAIC-ODCIPOBUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 37010 nM (pChEMBL 4.429999828338623)
Descriptors: MW 327.29, ALogP 2.98, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cnc2c(F)cccc2c1O
InChIKey: UAMQOKGVCZFDGT-ODCIPOBUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 327.29, ALogP 2.98, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cnc2c(F)cccc2c1O
InChIKey: BCGPJSJXADJCNP-CNHKJKLMSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 299.26, ALogP 2.44, HBA 5, HBD 2, PSA 87.72, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cnc2c(F)cccc2c1O
InChIKey: XBSSEXRYMLOYCL-DNTJNYDQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 325.3, ALogP 2.55, HBA 5, HBD 3, PSA 94.81, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1cnc2c(F)cccc2c1O
InChIKey: YWEXMFVQOOGJIZ-DNTJNYDQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 325.3, ALogP 2.55, HBA 5, HBD 3, PSA 94.81, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1cnc2c(F)cccc2c1O
InChIKey: GNGBVJPJLXHUQU-DNTJNYDQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 325.3, ALogP 2.55, HBA 5, HBD 3, PSA 94.81, QED 0.51
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cnc3c(F)cccc3c2O)cc1
InChIKey: GDOATFDJKHAQKN-ZVBGSRNCSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 46140 nM (pChEMBL 4.340000152587891)
Descriptors: MW 323.33, ALogP 3.15, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1cnc2c(F)cccc2c1O
InChIKey: IQBDOSSGMOFZJC-IFRROFPPSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 341.3, ALogP 2.25, HBA 6, HBD 4, PSA 115.04, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1cnc2c(F)cccc2c1O
InChIKey: FNVAHPGKFDVVOO-IFRROFPPSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 341.3, ALogP 2.25, HBA 6, HBD 4, PSA 115.04, QED 0.33
Compound (SMILES): O=C(N/N=C/c1cc(O)ccc1O)c1cnc2c(F)cccc2c1O
InChIKey: GPHITGDCKZGGSU-IFRROFPPSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.3, ALogP 2.25, HBA 6, HBD 4, PSA 115.04, QED 0.33
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1O)c1cnc2c(F)cccc2c1O
InChIKey: PHFUNNTUYBGMAD-IFRROFPPSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 341.3, ALogP 2.25, HBA 6, HBD 4, PSA 115.04, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cnc2c(F)cccc2c1O
InChIKey: FRLZCHZLGHLAFK-DNTJNYDQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 354.3, ALogP 2.75, HBA 6, HBD 2, PSA 117.72, QED 0.42
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cnc2c(F)cccc2c1O
InChIKey: PLIGJUKUCITECS-DNTJNYDQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 78900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 354.3, ALogP 2.75, HBA 6, HBD 2, PSA 117.72, QED 0.42
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cnc2c(F)cccc2c1O
InChIKey: WVTUTHPPZZKKON-DNTJNYDQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 354.3, ALogP 2.75, HBA 6, HBD 2, PSA 117.72, QED 0.42
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cnc2c(F)cccc2c1O
InChIKey: JYHMGKFISDJJSG-DNTJNYDQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 310.29, ALogP 2.24, HBA 5, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cnc2c(F)cccc2c1O
InChIKey: NYXKYVBJLXRIRN-DNTJNYDQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 68380 nM (pChEMBL 4.170000076293945)
Descriptors: MW 310.29, ALogP 2.24, HBA 5, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cnc2c(F)cccc2c1O
InChIKey: VPIGYGUPHVKLCD-DNTJNYDQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 49380 nM (pChEMBL 4.309999942779541)
Descriptors: MW 310.29, ALogP 2.24, HBA 5, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cnc3c(F)cccc3c2O)c(O)c1
InChIKey: RACDKOKMTOMWDS-ODCIPOBUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 355.33, ALogP 2.56, HBA 6, HBD 3, PSA 104.04, QED 0.49
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2cnc3c(F)cccc3c2O)c1
InChIKey: KOZMAJGLWIUPOE-ODCIPOBUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 355.33, ALogP 2.56, HBA 6, HBD 3, PSA 104.04, QED 0.49
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cnc3c(F)cccc3c2O)cc1O
InChIKey: LAFURLKZWBZIJF-ODCIPOBUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 355.33, ALogP 2.56, HBA 6, HBD 3, PSA 104.04, QED 0.49
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cnc2c(F)cccc2c1O
InChIKey: JNFQKKPHDNYFMO-CNHKJKLMSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.33, ALogP 2.9, HBA 5, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): Cc1ccccc1/C=N/NC(=O)c1cnc2c(F)cccc2c1O
InChIKey: WQWZNCPOKFTXBV-ZVBGSRNCSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 323.33, ALogP 3.15, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2cnc3c(F)cccc3c2O)c1
InChIKey: KGUINRARVCSKOM-ZVBGSRNCSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 323.33, ALogP 3.15, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cnc3c(F)cccc3c2O)c1
InChIKey: NNYQYLPTQMTSDE-ZVBGSRNCSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 80100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 339.33, ALogP 2.85, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cnc3c(F)cccc3c2O)cc1
InChIKey: XVMMKZDGNGMHGI-ZVBGSRNCSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 339.33, ALogP 2.85, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cnc3c(F)cccc3c2O)cc1OC
InChIKey: KELTZGOMOXHBBR-LSFURLLWSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate assessed as formation of p-nitrophenol incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 369.35, ALogP 2.86, HBA 6, HBD 2, PSA 93.04, QED 0.53
Compound (SMILES): CC1(C)CCc2c(nc3cc(Cl)ccc3c2NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CC(C)(C)CC3)C1
InChIKey: QCGYZXYLGVAQNY-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorometric analysis
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 603.68, ALogP 10.2, HBA 4, HBD 2, PSA 49.84, QED 0.19
Compound (SMILES): CC1CCc2c(nc3ccc([N+](=O)[O-])cc3c2NCCCCCCNc2c3c(nc4ccc([N+](=O)[O-])cc24)CC(C)CC3)C1
InChIKey: CTGCRNKZFJJRHE-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorometric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 596.73, ALogP 7.93, HBA 8, HBD 2, PSA 136.12, QED 0.1
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCCCNc4c5c(nc6ccc(OC)cc46)CCCC5)c2c1)CCCC3
InChIKey: MBPQFYXTMHPGDC-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorometric analysis
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 580.82, ALogP 8.81, HBA 6, HBD 2, PSA 68.3, QED 0.15
Compound (SMILES): CCOC1CCc2nc3cc(Cl)ccc3c(NCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCC(OCC)C4)c2C1
InChIKey: OQYUUFBXSSRQOH-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorometric analysis
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 677.76, ALogP 10.13, HBA 6, HBD 2, PSA 68.3, QED 0.12
Compound (SMILES): CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: LFFCWNLZHCJIOX-GTIRMNPZSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 269.34, ALogP -2.93, HBA 6, HBD 5, PSA 110.38, QED 0.33