lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cnn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1)c1ccccn1
InChIKey: ITSUXYXWKUMHLN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Glutamate Receptor Activity: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured.
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 396.35, ALogP 2.79, HBA 6, HBD 1, PSA 93.95, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: ZGAAPWMRFSZSEJ-YTTRRXPYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1646.95
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)c2)cc1Cl
InChIKey: GGBFPOANZPHQBF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in human H4 cells co-expressing ABCA1 promoter measured after 48 hrs by cell-based transactivation assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 469.97, ALogP 4.03, HBA 6, HBD 0, PSA 89.77, QED 0.67
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc(N3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)c(C#N)c2)cc1Cl
InChIKey: LULNTXWHXDXKNP-HHHXNRCGSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in human H4 cells co-expressing ABCA1 promoter measured after 48 hrs by cell-based transactivation assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 571.99, ALogP 4.07, HBA 6, HBD 1, PSA 100.77, QED 0.5
Compound (SMILES): CC(C)[C@@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
InChIKey: POYRTHYMXFSQBJ-XMMPIXPASA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Partial agonist activity at LXRalpha (unknown origin) expressed in human HepG2 cells co-expressing ABCA1 promoter measured after 48 hrs by cell-based transactivation assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 518.02, ALogP 4.45, HBA 4, HBD 1, PSA 64.09, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccncc2)CC1
InChIKey: XFHUWXYRCAAZHK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged human recombinant cKIT expressed in baculovirus using Tyr 06 peptide as substrate after 1 hr by Z-lyte assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 483.49, ALogP 5.34, HBA 4, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: XGAOILXUBFKZJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 60.6 nM (pChEMBL 7.21999979019165)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 62.7 nM (pChEMBL 7.199999809265137)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 340.2 nM (pChEMBL 6.46999979019165)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 283.1 nM (pChEMBL 6.550000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 378.2 nM (pChEMBL 6.420000076293945)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 519.9 nM (pChEMBL 6.28000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 425.4 nM (pChEMBL 6.369999885559082)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 466.7 nM (pChEMBL 6.329999923706055)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 403.8 nM (pChEMBL 6.389999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 138.6 nM (pChEMBL 6.860000133514404)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 131.6 nM (pChEMBL 6.880000114440918)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 425.6 nM (pChEMBL 6.369999885559082)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 96.1 nM (pChEMBL 7.019999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 358.5 nM (pChEMBL 6.449999809265137)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 400.4 nM (pChEMBL 6.400000095367432)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 10 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 4.25, HBA 5, HBD 3, PSA 94.83, QED 0.46
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
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: 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 = 257 nM (pChEMBL 6.590000152587891)
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: 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 = 254 nM (pChEMBL 6.590000152587891)
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: 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 = 92 nM (pChEMBL 7.039999961853027)
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: 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 = 590 nM (pChEMBL 6.230000019073486)
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: 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 = 763 nM (pChEMBL 6.119999885559082)
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: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of PXR (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: 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 = 1734 nM (pChEMBL 5.760000228881836)
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: Agonist activity at human LXRalpha coexpressed in African green monkey CV1 cells by Gal4 responsive reporter gene assay
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 595.69, ALogP 5.72, HBA 6, HBD 1, PSA 91.75, QED 0.27
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 248.3 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1185.45
Compound (SMILES): O=c1c(OCCN2CCn3c2nc2ccccc23)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
InChIKey: PMQGNBOUOYQTPQ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of human PDE8A1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.57, ALogP 3.75, HBA 9, HBD 0, PSA 83, QED 0.33
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: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human small intestine microsomal maltase using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.34, ALogP -2.93, HBA 6, HBD 5, PSA 110.38, QED 0.33
Compound (SMILES): CCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: ZWQGJSIJKDNYNJ-OROUJIMKSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human small intestine microsomal maltase using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 283.37, ALogP -2.54, HBA 6, HBD 5, PSA 110.38, QED 0.33
Compound (SMILES): CCCCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: OJCJEJDNSIZDKI-MKBSDNJTSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human small intestine microsomal maltase using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 325.45, ALogP -1.37, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): CCCCCCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: WGLSRNVVLXIYTO-HPCKVWKKSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human small intestine microsomal maltase using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.5, ALogP -0.59, HBA 6, HBD 5, PSA 110.38, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: YATZMPAPKBNKEY-MMGNNABSSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human small intestine microsomal maltase using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.66, ALogP 1.75, HBA 6, HBD 5, PSA 110.38, QED 0.17
Compound (SMILES): CC(C)CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: HPYQEKMWUJXDLA-OFVCAQPDSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human small intestine microsomal maltase using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 311.42, ALogP -1.9, HBA 6, HBD 5, PSA 110.38, QED 0.33
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cccc2ccoc12.Cl
InChIKey: UMJCCCZKGYJSIX-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain MW2)
UniProt: Q8NUQ6
Assay: Inhibition of CrtN in methicillin-resistant Staphylococcus aureus USA400 MW2 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 345.36, ALogP 5.6, HBA 2, HBD 0, PSA 16.38, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(Cl)Cl
InChIKey: GOSGWKQSZFHDKD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Competitive binding affinity to recombinant N-terminal 6xHis-SUMO-tagged human PDK1 (29 to 436 residues) expressed in Escherichia coli BL-21 assessed as Kd of AZD7545 at 50 uM by isothermal titration calorimetric method (Rvb = 290.6 nM)
Measurement: Kd = 290.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 306.5, ALogP 4.1, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YSKZRNFKZLWXRG-ZHTKBQOPSA-N
Target: 14-3-3 protein eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q04917
Assay: Binding affinity to GST-tagged 125I-labelled 14-3-3eta (unknown origin) expressed in Escherichia coli by solid phase assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 2309.73
Compound (SMILES): COc1ccc(Br)cc1/C=c1\sc2nc(=O)c(C)nn2c1=O
InChIKey: UEMYVTYHECWXSR-WDZFZDKYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human Plk3 PBD (335 to 646 residues) using 5-carboxyfluorescein-GPLATSpTPKNG-OH as substrate incubated for 1 hr prior to addition of substrate by fluorescence polarization assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 380.22, ALogP 1.14, HBA 7, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): CC(C)(C)CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: DVAAJVOJECLOJO-UEQGRHGPSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human small intestine microsomal maltase using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 325.45, ALogP -1.51, HBA 6, HBD 5, PSA 110.38, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccccc1CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: MBPPUFZUZPKYFX-QZZLQVHZSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human small intestine microsomal maltase using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.43, ALogP -1.45, HBA 8, HBD 5, PSA 153.52, QED 0.19
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(OCCN3CCCCC3)cc2)CCC1)c1ccccc1
InChIKey: BNZNGMWBSOSQAB-BSYVCWPDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed type inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.55, ALogP 5.81, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): O=C(C1=C(O)/C(=C/c2cccc(OCCN3CCCC3)c2)CCC1)c1ccccc1
InChIKey: JKJDJUCPGVEQHN-RELWKKBWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed type inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 30 mins by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.52, ALogP 5.42, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@H]1OCCC[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: LCQWPZMPNVZPDB-DOEKTCAHSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 601.67, ALogP 5.17, HBA 9, HBD 3, PSA 163.84, QED 0.09
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: BIGHQMOUQYMHQN-PIZZNKLWSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@H]1OCCC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: LCQWPZMPNVZPDB-WYMJOSIYSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 601.67, ALogP 5.17, HBA 9, HBD 3, PSA 163.84, QED 0.09
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: BIGHQMOUQYMHQN-WIIGKZCBSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: ZEFLNNLYGODKPF-PIZZNKLWSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1CCCO[C@@H]1COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: RSSMNMOOWFOBSD-SXRUTACXSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 563.67, ALogP 5.66, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: ZEFLNNLYGODKPF-WIIGKZCBSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(Cl)cc2)c1)C(=O)O
InChIKey: HYGFIXKGSYLQJL-WIIGKZCBSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 664.04, ALogP 5.28, HBA 10, HBD 3, PSA 173.07, QED 0.13
Compound (SMILES): Cc1ccc(Oc2cccc(COc3ccccc3CCC(=O)OC[C@H]3OCCC[C@H]3OP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: LBSSBBQXJGJPJY-GNSPLJBXSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 643.63, ALogP 4.94, HBA 10, HBD 3, PSA 173.07, QED 0.14
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(Cl)cc2)c1)C(=O)O
InChIKey: LIMYTUSBKLMPQR-WIIGKZCBSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 664.04, ALogP 5.28, HBA 10, HBD 3, PSA 173.07, QED 0.13
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1cccc(OCc2cccc(Oc3ccccc3)c2)c1)C(=O)O
InChIKey: STLBSGJARDARTI-ZGIBFIJWSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1)C(=O)O
InChIKey: YMCSKCJNRCSFCQ-ZGIBFIJWSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@H]1C=CCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: IANLQJOTLNXMJQ-PIZZNKLWSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@H]1OCC=C[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: ZEVJFWDTRLIRIP-WYMJOSIYSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 599.66, ALogP 4.94, HBA 9, HBD 3, PSA 163.84, QED 0.07
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1C=CCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: IANLQJOTLNXMJQ-WIIGKZCBSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCC=C[C@@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: QUMUJVAMABZIDA-PIZZNKLWSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1C=CCO[C@@H]1COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: QCCSVQQUODWKTK-SXRUTACXSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 561.65, ALogP 5.44, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCC=C[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: QUMUJVAMABZIDA-WIIGKZCBSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCc1ccccc1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: UDMRSZRXXMZWJZ-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 593.65, ALogP 6.18, HBA 8, HBD 3, PSA 154.61, QED 0.08
Compound (SMILES): CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: LGWACEZVCMBSKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of P13Kalpha (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.43, ALogP 0.97, HBA 10, HBD 1, PSA 117.1, QED 0.69
Compound (SMILES): CCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1OCC(=O)O
InChIKey: YAJBDYJTEMAQBU-SXGWCWSVSA-N
Target: Segment polarity protein dishevelled homolog DVL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14640
Assay: Binding affinity to His-tagged Dvl-1 PDZ domain (247 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.3, ALogP 4.64, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 13711 nM (pChEMBL 4.860000133514404)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): CN(C)CCCn1cc(-c2ccc3c(c2)-c2[nH]c4cc(-c5cn[nH]c5)ccc4c2C3=O)cn1
InChIKey: JRJKATLTRNXYCE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability a after 3 days by cell titer glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.52, ALogP 4.58, HBA 5, HBD 2, PSA 82.6, QED 0.4
Compound (SMILES): CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O
InChIKey: VULDPHZYERMDOE-MRXNPFEDSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) preincubated for 20 mins followed by Nle-Pro-AMC addition measured for 40 mins by continuous fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 450.48, ALogP 0.95, HBA 9, HBD 1, PSA 126.07, QED 0.63
Compound (SMILES): Nc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: AOPGZFMVGYJPSS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 250.31, ALogP 2.82, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): Nc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: DOCKCOZPMINMNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 2.87, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: OGPNYMLUGVWOAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 519.61, ALogP 4.32, HBA 9, HBD 2, PSA 119.78, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: YJEGLWNTKMTBGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.6, ALogP 4.15, HBA 9, HBD 2, PSA 119.78, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(F)c(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: PFNPEPRNIXDOBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 537.6, ALogP 4.46, HBA 9, HBD 2, PSA 119.78, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1F
InChIKey: BQTKEKJEPAKLCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 537.6, ALogP 4.46, HBA 9, HBD 2, PSA 119.78, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)ccc1OC
InChIKey: KRWMYQAXGQFDBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 549.64, ALogP 4.33, HBA 10, HBD 2, PSA 129.01, QED 0.29
Compound (SMILES): C=CC(=O)N(C)c1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: BZIOAGRFGNNRKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 533.64, ALogP 4.34, HBA 9, HBD 1, PSA 110.99, QED 0.32
Compound (SMILES): C=C(C)C(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: NPMNRZCWBJYEFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 533.64, ALogP 4.71, HBA 9, HBD 2, PSA 119.78, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)cc1
InChIKey: NYZWJLQCFAMHCL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 519.61, ALogP 4.32, HBA 9, HBD 2, PSA 119.78, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccccc1Cn1c(-c2nc(-c3cnn(C4CCN(C)CC4)c3)cnc2N)nc2ccccc21
InChIKey: JLBPMMJOCCXZPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.64, ALogP 4.38, HBA 9, HBD 2, PSA 119.78, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: USSKRCQDDVHMIX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 533.64, ALogP 4.38, HBA 9, HBD 2, PSA 119.78, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)cc1
InChIKey: QTRBWHSIUVKLOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 533.64, ALogP 4.38, HBA 9, HBD 2, PSA 119.78, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3cnccc32)c1
InChIKey: PQXSTBFGBGZRFG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 520.6, ALogP 3.71, HBA 10, HBD 2, PSA 132.67, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccncc32)c1
InChIKey: UKGMIRAOUDJYLH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 520.6, ALogP 3.71, HBA 10, HBD 2, PSA 132.67, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C)c4)cnc3N)nc3ccccc32)c1
InChIKey: RXBOMLBFGCXYOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 436.48, ALogP 3.59, HBA 8, HBD 2, PSA 116.54, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(CCO)c4)cnc3N)nc3ccccc32)c1
InChIKey: KCMPEKMMIZIXJG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 466.51, ALogP 3.05, HBA 9, HBD 3, PSA 136.77, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(CCN5CCOCC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: AHQYTULCADSYLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 535.61, ALogP 3.38, HBA 10, HBD 2, PSA 129.01, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(CCN5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: LJPDEFDDANVUMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 548.66, ALogP 3.3, HBA 10, HBD 2, PSA 123.02, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(CC)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: YDTGVPJKAMOGRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 533.64, ALogP 4.71, HBA 9, HBD 2, PSA 119.78, QED 0.29