lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C2CCC(CNC(=O)Nc3ccc(F)c(F)c3F)C1C2
InChIKey: ONBSSNHALHDLOT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 326.36, ALogP 4.3, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1F)NC1CCCCCCC1
InChIKey: BZFIAHLYLROVLQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 300.32, ALogP 4.34, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1F)NC1CCCCC1
InChIKey: KSZYHETXSCWRPW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 272.27, ALogP 3.56, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1F)NC1CCCC1
InChIKey: QVCOTQIGMKTYNA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 258.24, ALogP 3.17, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): N#Cc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIKey: NLNMNNBSWZYUCM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 295.39, ALogP 3.5, HBA 2, HBD 2, PSA 64.92, QED 0.88
Compound (SMILES): O=C(NCCc1ccccc1)NC1C2CC3CC(C2)CC1C3
InChIKey: QUHXXAPBXGLATI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 298.43, ALogP 3.35, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CC(=O)c1cccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c1
InChIKey: NVEGDEXHKTWRLQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 312.41, ALogP 3.84, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): O=C(NCc1ccccc1)NC1C2CC3CC(C2)CC1C3
InChIKey: RNGDWQRZPBNUEG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 284.4, ALogP 3.31, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: XAVBHOGCIHFTHW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 318.85, ALogP 4.59, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: HHXGPQYCRNUFLL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 250.39, ALogP 2.91, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CCCNC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: HSUOIXNNQDJNBE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 236.36, ALogP 2.52, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCCCCNC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: RJFYBAMZGBEZIA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 264.41, ALogP 3.3, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CCCCCCNC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: GVWMWFOPTTYSNI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 278.44, ALogP 3.69, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): CCCCCCCNC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: BAZLJFJMIJLXEI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 292.47, ALogP 4.08, HBA 1, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1Cl
InChIKey: AWKJWRQFXCVSLJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 332.88, ALogP 4.99, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CCCCCCCNC(=O)Nc1ccc(C)c(Cl)c1
InChIKey: UYGIWPKSRQBYKC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 282.81, ALogP 4.74, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)NC2CCCCCCC2)cc1Cl
InChIKey: DHZVTSNKLYUMMR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 294.83, ALogP 4.88, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)NCc2cccc(F)c2)cc1Cl
InChIKey: ACXWAZPIAHNLIE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 292.74, ALogP 4.11, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)NC(C)CCc2ccccc2)cc1Cl
InChIKey: MJVSJULHQKELSA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 316.83, ALogP 4.79, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1F
InChIKey: QPXLOZINKGOIEF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 320.33, ALogP 4.94, HBA 1, HBD 2, PSA 41.13, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1F)NC1CCCCCCC1
InChIKey: BLWMUNNMBMWCKD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 332.34, ALogP 5.08, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CC(CCc1ccccc1)NC(=O)Nc1cccc(C(F)(F)F)c1F
InChIKey: XZTLBORGNXPPKY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 354.35, ALogP 4.99, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): O=C(NCc1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1F
InChIKey: XQUCVEUYEWHJMV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 346.71, ALogP 4.82, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): Fc1ccc(NC(=S)NC2C3CC4CC(C3)CC2C4)c(F)c1F
InChIKey: DERCJCAWHUUOFP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 340.41, ALogP 4.22, HBA 1, HBD 2, PSA 24.06, QED 0.62
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1F)OC1C2CC3CC(C2)CC1C3
InChIKey: CIJOXJYHHYLVCE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 463.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 325.33, ALogP 4.48, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CN(C(=O)NC1C2CC3CC(C2)CC1C3)c1ccc(F)c(F)c1F
InChIKey: YTGULOTXHVCRDO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 338.37, ALogP 4.07, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CN(C(=O)N(C)C1C2CC3CC(C2)CC1C3)c1ccc(F)c(F)c1F
InChIKey: VJDNDXWQHQDWJR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 1838.1 nM (pChEMBL 5.739999771118164)
Descriptors: MW 352.4, ALogP 4.42, HBA 1, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIKey: XMDMNOXHNSLROT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 300.4, ALogP 3.64, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CCOCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: BWQOTUPZGGJNMK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 524.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 266.38, ALogP 2.29, HBA 2, HBD 2, PSA 50.36, QED 0.75
Compound (SMILES): COCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: CIMBKBZCQZMEQK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 386.1 nM (pChEMBL 6.409999847412109)
Descriptors: MW 266.38, ALogP 2.29, HBA 2, HBD 2, PSA 50.36, QED 0.75
Compound (SMILES): CC(C)OCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: CJZVNXMDCNYXTO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 260.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 280.41, ALogP 2.68, HBA 2, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): CCCOCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: XFRRLBJRMNUQNL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 242.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 280.41, ALogP 2.68, HBA 2, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): CC(C)CCOc1ccc(NC(=O)Nc2ccc(OCCC(C)C)cc2)cc1
InChIKey: XPXNJKSPAKCNKU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 384.52, ALogP 6.18, HBA 3, HBD 2, PSA 59.59, QED 0.51
Compound (SMILES): CC(=O)C1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QLTWMGWHLVAPAS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.33, ALogP 3.85, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): OC[C@@H]1CNC[C@@H](O)[C@@H]1O
InChIKey: QPYJXFZUIJOGNX-KVQBGUIXSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity against beta-glucosidase of sweet almond
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): OC[C@H]1CNC[C@@H](O)[C@H]1O
InChIKey: QPYJXFZUIJOGNX-PBXRRBTRSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02401
Assay: Inhibition of rat intestinal lactase assessed as production of p-nitrophenol by spectrophotometry
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): OC[C@@H]1CNC[C@H](O)[C@@H]1O
InChIKey: QPYJXFZUIJOGNX-HCWXCVPCSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02401
Assay: Inhibition of rat intestinal lactase assessed as production of p-nitrophenol by spectrophotometry
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): OC[C@@H]1NCC[C@H](O)[C@H]1O
InChIKey: YZNNBIPIQWYLDM-ZLUOBGJFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): OC[C@@H]1NCC[C@@H](O)[C@H]1O
InChIKey: YZNNBIPIQWYLDM-JKUQZMGJSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): OC[C@@H]1NCC[C@@H](O)[C@@H]1O
InChIKey: YZNNBIPIQWYLDM-KVQBGUIXSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): OC[C@H]1NCC[C@@H](O)[C@H]1O
InChIKey: YZNNBIPIQWYLDM-PBXRRBTRSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): OC[C@@H]1NCC[C@H](O)[C@@H]1O
InChIKey: YZNNBIPIQWYLDM-HCWXCVPCSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): Clc1ccc([C@]23CCNCC2(Cn2ncc4ccccc42)C3)cc1Cl
InChIKey: GRCVTMNCDBAKJY-GFOWMXPYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 372.3, ALogP 4.66, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): Cl.Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: KAGBHVBIOJBGBD-NINOIYOQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in CHO cells after 10 mins by scintillation counting
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1cnc([C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)o1
InChIKey: HHRJGTNXMGSJLB-HZPDHXFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 323.22, ALogP 3.86, HBA 3, HBD 1, PSA 38.06, QED 0.91
Compound (SMILES): Cc1csc([C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: KUJKCGJIUCGPED-HZPDHXFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 339.29, ALogP 4.33, HBA 3, HBD 1, PSA 24.92, QED 0.88
Compound (SMILES): Cc1csc(C23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: KUJKCGJIUCGPED-AAFJCEBUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 339.29, ALogP 4.33, HBA 3, HBD 1, PSA 24.92, QED 0.88
Compound (SMILES): Cc1cc([C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)no1
InChIKey: AMIXKESLNNOGEZ-HZPDHXFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 323.22, ALogP 3.86, HBA 3, HBD 1, PSA 38.06, QED 0.91
Compound (SMILES): Cc1noc([C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: OVVOKUDGMQGUQG-HUUCEWRRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.21, ALogP 3.26, HBA 4, HBD 1, PSA 50.95, QED 0.92
Compound (SMILES): Cc1csc(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: KMNJYBBPXRFSBY-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 353.32, ALogP 4.62, HBA 3, HBD 1, PSA 24.92, QED 0.87
Compound (SMILES): Cc1coc(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: XAKHVFLBNVAXLY-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.25, ALogP 4.15, HBA 3, HBD 1, PSA 38.06, QED 0.91
Compound (SMILES): Cc1ncoc1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: GTRIRKWLHVGYGS-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 337.25, ALogP 4.15, HBA 3, HBD 1, PSA 38.06, QED 0.91
Compound (SMILES): Cc1ccn(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: VUEZBOYAXGKAME-ZYMOGRSISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 336.27, ALogP 3.82, HBA 3, HBD 1, PSA 29.85, QED 0.92
Compound (SMILES): Cc1ccnn1CC12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: FTQFUQZSKDXZNW-ZYMOGRSISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 336.27, ALogP 3.82, HBA 3, HBD 1, PSA 29.85, QED 0.92
Compound (SMILES): Cc1cnn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)c1
InChIKey: ZKPUOIMTKQGENL-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 336.27, ALogP 3.82, HBA 3, HBD 1, PSA 29.85, QED 0.92
Compound (SMILES): Cc1cc(C)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: FYXXTOJUMHTXEW-QZTJIDSGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 350.29, ALogP 4.13, HBA 3, HBD 1, PSA 29.85, QED 0.9
Compound (SMILES): Cc1cc(C)n(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: FYXXTOJUMHTXEW-QRWMCTBCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.29, ALogP 4.13, HBA 3, HBD 1, PSA 29.85, QED 0.9
Compound (SMILES): FC(F)(F)c1ccnn1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: LWFZPUPJSMFIKP-HZPDHXFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.24, ALogP 4.53, HBA 3, HBD 1, PSA 29.85, QED 0.83
Compound (SMILES): FC(F)(F)c1ccn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: VQZCUVHOYIJXAO-HZPDHXFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.24, ALogP 4.53, HBA 3, HBD 1, PSA 29.85, QED 0.83
Compound (SMILES): N#Cc1ccnn1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: VQEHAMZDBNCIFO-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.25, ALogP 3.38, HBA 4, HBD 1, PSA 53.64, QED 0.93
Compound (SMILES): N#Cc1ccn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: YBZZUBMYXLOQMZ-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 347.25, ALogP 3.38, HBA 4, HBD 1, PSA 53.64, QED 0.93
Compound (SMILES): Cc1cc(C(F)(F)F)nn1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: QYAZFPSPLQVWMZ-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 404.26, ALogP 4.84, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): Cc1cc(C(F)(F)F)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: YEAGKKNHGFQLKI-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 404.26, ALogP 4.84, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): CC(C)(C)c1ccn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: JQQXRQMPNKINQO-WOJBJXKFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 378.35, ALogP 4.81, HBA 3, HBD 1, PSA 29.85, QED 0.83
Compound (SMILES): Clc1ccc([C@]23CCNC[C@@]2(Cn2cccc2)C3)cc1Cl
InChIKey: AJFRCYMRJNJFPE-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 321.25, ALogP 4.12, HBA 2, HBD 1, PSA 16.96, QED 0.9
Compound (SMILES): N#Cc1cccn1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: GUIDCAHCXPHFSP-QZTJIDSGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 346.26, ALogP 3.99, HBA 3, HBD 1, PSA 40.75, QED 0.91
Compound (SMILES): N#Cc1ccn(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)c1
InChIKey: HBZMBTZPNQEKHQ-QRWMCTBCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 346.26, ALogP 3.99, HBA 3, HBD 1, PSA 40.75, QED 0.91
Compound (SMILES): Cc1ccn(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)c1
InChIKey: SOSAAAUSVCKKRE-QRWMCTBCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 335.28, ALogP 4.42, HBA 2, HBD 1, PSA 16.96, QED 0.88
Compound (SMILES): Cc1ccc(C)n1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: AFOUVNVDHQZVBK-RTBURBONSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 349.31, ALogP 4.73, HBA 2, HBD 1, PSA 16.96, QED 0.85
Compound (SMILES): Cc1cc(C)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)c1
InChIKey: KWIJNWQXQHEXSP-RTBURBONSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.31, ALogP 4.73, HBA 2, HBD 1, PSA 16.96, QED 0.85
Compound (SMILES): Clc1ccc([C@]23CCNC[C@@]2(Cn2cncn2)C3)cc1Cl
InChIKey: YPIFSSZDJKDNEK-HUUCEWRRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.23, ALogP 2.91, HBA 4, HBD 1, PSA 42.74, QED 0.94
Compound (SMILES): O=C(CCCCCCCCCNC(=O)CCl)CC(=O)N[C@H]1CCOC1=O
InChIKey: FMEFMSUNWVCETI-HNNXBMFYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of Pseudomonas aeruginosa LasR
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.89, ALogP 1.85, HBA 5, HBD 2, PSA 101.57, QED 0.2
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)NC1CCCCC1=O
InChIKey: JDVHCWYKJODEND-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of Pseudomonas aeruginosa LasR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 3.71, HBA 3, HBD 1, PSA 63.24, QED 0.47
Compound (SMILES): CCCCCCCCCCCCn1nnc(CC(=O)O)n1
InChIKey: XXSUYIPTSOFKRD-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of Pseudomonas aeruginosa LasR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 296.42, ALogP 3.22, HBA 5, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H]1CCSC1=O
InChIKey: YYLFSIAHXSJQKX-AWEZNQCLSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa PAO1 MW1 (pUM15) LasR after 8 hrs by beta-galactosidase reporter gene assay relative to OdDHL
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 299.48, ALogP 4.06, HBA 3, HBD 1, PSA 46.17, QED 0.59
Compound (SMILES): COc1ccc(C(SC[C@@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: QAINHNNAIDVCEZ-OAQYLSRUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 393.51, ALogP 4.13, HBA 4, HBD 2, PSA 72.55, QED 0.56
Compound (SMILES): N[C@H](CO)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: ZBGBEDOUDIAIHO-OAQYLSRUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 349.5, ALogP 4.03, HBA 3, HBD 2, PSA 46.25, QED 0.63
Compound (SMILES): COc1ccc(C(SC[C@H](N)CO)(c2ccccc2)c2ccccc2)cc1
InChIKey: WKYHDWRETJHQFE-OAQYLSRUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 379.53, ALogP 4.04, HBA 4, HBD 2, PSA 55.48, QED 0.58
Compound (SMILES): COc1ccc(C(SC[C@@H](N)CO)(c2ccccc2)c2ccccc2)cc1
InChIKey: WKYHDWRETJHQFE-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.53, ALogP 4.04, HBA 4, HBD 2, PSA 55.48, QED 0.58
Compound (SMILES): COc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: USJAPMAPKACCAJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 349.5, ALogP 4.68, HBA 3, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCN(C(C)=O)CC2)c(OC(C)C)c1
InChIKey: IYDMGGPKSVWQRT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antagonist activity at human GST-tagged MDM2 assessed as inhibition of binding to full length p53
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 609.55, ALogP 6.62, HBA 5, HBD 0, PSA 74.68, QED 0.32
Compound (SMILES): Cc1nc(C)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: WDNOUFVJCUYSDQ-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 351.28, ALogP 3.52, HBA 4, HBD 1, PSA 42.74, QED 0.92
Compound (SMILES): Cc1nc(C)n(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: WDNOUFVJCUYSDQ-ZYMOGRSISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.28, ALogP 3.52, HBA 4, HBD 1, PSA 42.74, QED 0.92
Compound (SMILES): CC(C)c1nnnn1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: IYUTUTQAPBTSKQ-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 366.3, ALogP 3.42, HBA 5, HBD 1, PSA 55.63, QED 0.9
Compound (SMILES): CC(C)c1nnn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: PHRHUWNKARHRNO-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 366.3, ALogP 3.42, HBA 5, HBD 1, PSA 55.63, QED 0.9
Compound (SMILES): Clc1ccc([C@]23CCNCC2(Cn2ccc4ccccc42)C3)cc1Cl
InChIKey: AJRLLMMPWPRYOM-BPGUCPLFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 371.31, ALogP 5.27, HBA 2, HBD 1, PSA 16.96, QED 0.66
Compound (SMILES): Clc1ccc([C@]23CCNCC2(Cn2cc4ccccc4n2)C3)cc1Cl
InChIKey: HRCVSENKVJEEJB-GFOWMXPYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 372.3, ALogP 4.66, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): Cc1nc2sc3cccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)c3c2c(=O)[nH]1
InChIKey: JJPUYFHYMITYSX-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 494.53, ALogP 3.11, HBA 7, HBD 5, PSA 161.48, QED 0.24
Compound (SMILES): Cc1nc2sc3cccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)c3c2c(=O)[nH]1
InChIKey: HWSZZBTVVLTRPO-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.54, ALogP 3.33, HBA 7, HBD 4, PSA 152.69, QED 0.28
Compound (SMILES): CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: SKOZFDIGKDPQBO-KJWHEZOQSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05369
Assay: Binding affinity to rat FPPS expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 311.33, ALogP -0.85, HBA 6, HBD 4, PSA 108.25, QED 0.56
Compound (SMILES): N[C@@H](CCSC[C@H]1NC(O)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: PVFUUTABCMYHIQ-IQMFPIFPSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Competitive inhibition of Bacillus subtilis LuxS preincubated for 15 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 266.32, ALogP -2.47, HBA 7, HBD 6, PSA 136.04, QED 0.29
Compound (SMILES): Cc1c(-c2ccccc2)[nH]c2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: YKTLZQSEVADCIU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 333.44, ALogP 3.26, HBA 3, HBD 1, PSA 39.34, QED 0.78
Compound (SMILES): Cc1c(-c2cccc(O)c2)[nH]c2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: KJQCLILRMFRZNN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.43, ALogP 2.96, HBA 4, HBD 2, PSA 59.57, QED 0.75
Compound (SMILES): Cc1c(-c2ccc(O)cc2)[nH]c2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: GTZVODRMXPMXNS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1178 nM (pChEMBL 5.929999828338623)
Descriptors: MW 349.43, ALogP 2.96, HBA 4, HBD 2, PSA 59.57, QED 0.75
Compound (SMILES): Cc1c(-c2ccccc2)[nH]c2ccc(N3CCCCC3)cc2c1=O
InChIKey: CQIBRRCKPSAJLN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 318.42, ALogP 4.49, HBA 2, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): Cc1c(-c2cccc(O)c2)[nH]c2ccc(N3CCCCC3)cc2c1=O
InChIKey: WNMCWOLEGMOIKD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 334.42, ALogP 4.2, HBA 3, HBD 2, PSA 56.33, QED 0.74
Compound (SMILES): Cc1c(-c2ccc(O)cc2)[nH]c2ccc(N3CCCCC3)cc2c1=O
InChIKey: PEXVOUJLLPPEDC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1943 nM (pChEMBL 5.710000038146973)
Descriptors: MW 334.42, ALogP 4.2, HBA 3, HBD 2, PSA 56.33, QED 0.74
Compound (SMILES): Cc1c(-c2ccccc2)[nH]c2ccc(N3CCOCC3)cc2c1=O
InChIKey: QLVAIVURZPOLSK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 2345 nM (pChEMBL 5.630000114440918)
Descriptors: MW 320.39, ALogP 3.34, HBA 3, HBD 1, PSA 45.33, QED 0.79
Compound (SMILES): Cc1c(-c2cccc(O)c2)[nH]c2ccc(N3CCOCC3)cc2c1=O
InChIKey: XJAXRGQBSQAXEN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1443 nM (pChEMBL 5.840000152587891)
Descriptors: MW 336.39, ALogP 3.05, HBA 4, HBD 2, PSA 65.56, QED 0.75
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4ccccc4)c(Cc4ccccc4)c(=O)c3c2)CC1
InChIKey: DAPRYOYCGQQYRI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 3959 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.53, ALogP 4.54, HBA 3, HBD 1, PSA 39.34, QED 0.54
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4cccc(O)c4)c(Cc4ccccc4)c(=O)c3c2)CC1
InChIKey: VHIGIINCOQPHIP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1307 nM (pChEMBL 5.880000114440918)
Descriptors: MW 425.53, ALogP 4.24, HBA 4, HBD 2, PSA 59.57, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4ccc(O)cc4)c(Cc4ccccc4)c(=O)c3c2)CC1
InChIKey: YYJJFHYUHFSWLB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 425.53, ALogP 4.24, HBA 4, HBD 2, PSA 59.57, QED 0.51
Compound (SMILES): O=c1c(Cc2ccccc2)c(-c2ccccc2)[nH]c2ccc(N3CCCCC3)cc12
InChIKey: RJKXUSXLZJDOAD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 394.52, ALogP 5.78, HBA 2, HBD 1, PSA 36.1, QED 0.48
Compound (SMILES): O=c1c(Cc2ccccc2)c(-c2cccc(O)c2)[nH]c2ccc(N3CCCCC3)cc12
InChIKey: FVSURJVLCNDVRZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.52, ALogP 5.48, HBA 3, HBD 2, PSA 56.33, QED 0.47
Compound (SMILES): O=c1c(Cc2ccccc2)c(-c2ccc(O)cc2)[nH]c2ccc(N3CCCCC3)cc12
InChIKey: JQDYTEODOOWHOT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 410.52, ALogP 5.48, HBA 3, HBD 2, PSA 56.33, QED 0.47
Compound (SMILES): O=c1c(Cc2ccccc2)c(-c2ccccc2)[nH]c2ccc(N3CCOCC3)cc12
InChIKey: TZISHJXJDXXRJX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 396.49, ALogP 4.62, HBA 3, HBD 1, PSA 45.33, QED 0.55
Compound (SMILES): O=c1c(Cc2ccccc2)c(-c2cccc(O)c2)[nH]c2ccc(N3CCOCC3)cc12
InChIKey: SHPISBGVEUWOCM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.49, ALogP 4.33, HBA 4, HBD 2, PSA 65.56, QED 0.52
Compound (SMILES): CC1Nc2ccc(N3CCCCC3)cc2C(=O)N1c1cccc(O)c1
InChIKey: BRQYKMOQBRVSGU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 9925 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.8, HBA 4, HBD 2, PSA 55.81, QED 0.88
Compound (SMILES): CC1Nc2ccc(N3CCCCC3)cc2C(=O)N1c1ccc(O)cc1
InChIKey: RBUDXVKWNZFZBY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 3409 nM (pChEMBL 5.46999979019165)
Descriptors: MW 337.42, ALogP 3.8, HBA 4, HBD 2, PSA 55.81, QED 0.88
Compound (SMILES): CC1Nc2ccc(N3CCOCC3)cc2C(=O)N1c1ccccc1
InChIKey: BFABFIFAPOICCB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 323.4, ALogP 2.94, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CC1Nc2ccc(N3CCOCC3)cc2C(=O)N1c1ccc(O)cc1
InChIKey: IFKPCBHRUIWAGW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 339.4, ALogP 2.65, HBA 5, HBD 2, PSA 65.04, QED 0.88
Compound (SMILES): CC1Nc2ccc(N3CCCC3)cc2C(=O)N1c1ccccc1
InChIKey: SKBFSFVFNQPVKH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 307.4, ALogP 3.71, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC1Nc2ccc(N3CCCC3)cc2C(=O)N1c1cccc(O)c1
InChIKey: RQGWOUZYWVQTNY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 323.4, ALogP 3.41, HBA 4, HBD 2, PSA 55.81, QED 0.89
Compound (SMILES): CC1Nc2ccc(N3CCCC3)cc2C(=O)N1c1ccc(O)cc1
InChIKey: APPPZCGSBFRBNH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 323.4, ALogP 3.41, HBA 4, HBD 2, PSA 55.81, QED 0.89