lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](CNCc1ccccc1)N1CCN(CC(C)C)[C@H](Cc2ccc(O)cc2)C1
InChIKey: RMCKEXDLSBTPAH-KAYWLYCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 437.67, ALogP 4.93, HBA 4, HBD 2, PSA 38.74, QED 0.49
Compound (SMILES): CCC(C)[C@@H](CNC)N1CCN(CCCC2CCCCC2)[C@H](C(C)C)C1
InChIKey: WDWUDQLDYWBWLS-LQKDOSGMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 365.65, ALogP 4.62, HBA 3, HBD 1, PSA 18.51, QED 0.61
Compound (SMILES): CCC(C)[C@@H](CNC)N1CCN(CCC23CC4CC(CC(C4)C2)C3)[C@H](C(C)C)C1
InChIKey: LIYBAVHECOQFTG-LSFUBOAKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.7, ALogP 4.87, HBA 3, HBD 1, PSA 18.51, QED 0.59
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: DAEACDZIIITDEH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 473.79, ALogP 6.8, HBA 4, HBD 1, PSA 51.85, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: GSAAVKPLIQVPLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 487.82, ALogP 6.48, HBA 4, HBD 1, PSA 51.85, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: GSGNXDQKXQCLBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 475.33, ALogP 5.53, HBA 4, HBD 1, PSA 51.85, QED 0.4
Compound (SMILES): COc1ccc(CCNC(=O)c2nn(-c3ccc(F)cc3F)c(-n3cccc3)c2C)cc1Cl
InChIKey: TYKSWSZGCUIWSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 470.91, ALogP 4.88, HBA 5, HBD 1, PSA 61.08, QED 0.42
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: LGURXIHKGFCKQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 501.85, ALogP 6.52, HBA 4, HBD 1, PSA 51.85, QED 0.33
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: CZIITECPJJGHFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 475.33, ALogP 5.53, HBA 4, HBD 1, PSA 51.85, QED 0.4
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: ZOLQPCWWRNXSAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.94, ALogP 5.49, HBA 4, HBD 1, PSA 51.85, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIKey: VIISGXFPKLOPRI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.38, ALogP 1.84, HBA 5, HBD 1, PSA 82.85, QED 0.89
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: WNQMPNPTBHEOND-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.37, ALogP 5.57, HBA 4, HBD 1, PSA 51.85, QED 0.59
Compound (SMILES): Cc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: MOLODZCQCVJUJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.42, ALogP 6.35, HBA 4, HBD 1, PSA 51.85, QED 0.46
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: IICJGABWSSVDPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 412.83, ALogP 5.16, HBA 4, HBD 1, PSA 51.85, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: DGESZTOAFNIFQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 426.85, ALogP 4.83, HBA 4, HBD 1, PSA 51.85, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: SARFNBYJOVJGNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.79, ALogP 5.9, HBA 4, HBD 1, PSA 51.85, QED 0.38
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: LJMFHUWSINYYKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.31, ALogP 4.95, HBA 4, HBD 1, PSA 51.85, QED 0.67
Compound (SMILES): COc1cc(CNC(=O)c2nn(-c3ccc(F)cc3F)c(-n3c(C)ccc3C)c2C)c(Br)c(OC)c1OC
InChIKey: DGADSFBSFLVVRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 589.44, ALogP 5.58, HBA 7, HBD 1, PSA 79.54, QED 0.29
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: CGUPATPQERCSGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 503.38, ALogP 6.15, HBA 4, HBD 1, PSA 51.85, QED 0.34
Compound (SMILES): Cc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: NMLIJLQSNMCBDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 431.37, ALogP 5.73, HBA 4, HBD 1, PSA 51.85, QED 0.54
Compound (SMILES): Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: HBYVKAXKMOLOJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 469.42, ALogP 5.98, HBA 4, HBD 1, PSA 51.85, QED 0.51
Compound (SMILES): Cc1c(C(=O)N[C@H](C)C2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: OIATXZGHHMKXBZ-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.39, ALogP 5.98, HBA 4, HBD 1, PSA 51.85, QED 0.53
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: WJXDNXGFJBBWTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.4, ALogP 3.92, HBA 4, HBD 1, PSA 51.85, QED 0.76
Compound (SMILES): Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: YTNATBWTFKMMIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 497.47, ALogP 6.59, HBA 4, HBD 1, PSA 51.85, QED 0.44
Compound (SMILES): COc1ccc(CCNC(=O)c2nn(-c3ccc(F)cc3F)c(-n3c(C)ccc3C)c2C)cc1Cl
InChIKey: MAKMSSOVIHZPJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 498.96, ALogP 5.5, HBA 5, HBD 1, PSA 61.08, QED 0.37
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: RFGPQSURRIETSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 503.38, ALogP 6.15, HBA 4, HBD 1, PSA 51.85, QED 0.34
Compound (SMILES): Cc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: JIFYSWSFVZJMJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 398.46, ALogP 4.7, HBA 4, HBD 1, PSA 51.85, QED 0.65
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: FYOWLYZYEMWLPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 398.46, ALogP 4.54, HBA 4, HBD 1, PSA 51.85, QED 0.7
Compound (SMILES): Cc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: IHWKJXQSHWGFEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 426.51, ALogP 5.32, HBA 4, HBD 1, PSA 51.85, QED 0.57
Compound (SMILES): Cc1c(C(=O)N[C@@H](C)C2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: OIATXZGHHMKXBZ-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 445.39, ALogP 5.98, HBA 4, HBD 1, PSA 51.85, QED 0.53
Compound (SMILES): Cc1c(C(=O)NC(C)c2ccccc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: NISSAXVTBRVSOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.4, ALogP 6.39, HBA 4, HBD 1, PSA 51.85, QED 0.37
Compound (SMILES): COc1cc(CNC(=O)c2nn(-c3ccc(F)cc3F)c(-n3cccc3)c2C)c(Br)c(OC)c1OC
InChIKey: MJFGHAQGSHOELV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 561.38, ALogP 4.97, HBA 7, HBD 1, PSA 79.54, QED 0.33
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: JOTBLGHJBUWXCN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 440.88, ALogP 5.77, HBA 4, HBD 1, PSA 51.85, QED 0.44
Compound (SMILES): Cc1c(C(=O)NC(c2ccccc2)c2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: SBXUFOWDNNHLNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 563.92, ALogP 8.07, HBA 4, HBD 1, PSA 51.85, QED 0.23
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: KKJGXDVXJITZGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 454.91, ALogP 5.45, HBA 4, HBD 1, PSA 51.85, QED 0.44
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: ZJSFTROTILOCEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.88, ALogP 4.88, HBA 4, HBD 1, PSA 51.85, QED 0.46
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)Cc1ccc(C(=O)c2ccccc2)cc1
InChIKey: DVXZQRARGSIGRL-NKWSUHGFSA-N
Target: Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P29703
Assay: Inhibition of Saccharomyces cerevisiae protein farnesyltransferase assessed as farnesylation of N-dansyl-GCVIA
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 560.56, ALogP 8.16, HBA 5, HBD 2, PSA 110.13, QED 0.13
Compound (SMILES): C/C(=C\COP(=O)(O)OP(=O)(O)O)COCc1cccc(C(=O)c2ccccc2)c1
InChIKey: FRRDOMJIBSXIKE-XNTDXEJSSA-N
Target: Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P29703
Assay: Inhibition of Saccharomyces cerevisiae protein farnesyltransferase assessed as farnesylation of N-dansyl-GCVIA
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 456.32, ALogP 3.61, HBA 6, HBD 3, PSA 139.59, QED 0.26
Compound (SMILES): C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)COC(=O)C(=[N+]=[N-])C(F)(F)F
InChIKey: NGGXXSXUSCFLFA-TXFIJWAUSA-N
Target: Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P29703
Assay: Inhibition of Saccharomyces cerevisiae protein farnesyltransferase assessed as farnesylation of N-dansyl-GCVIA
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.24, ALogP 2.66, HBA 6, HBD 3, PSA 175.99, QED 0.1
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: AGOYDEPGAOXOCK-KCBOHYOISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 747.96, ALogP 2.44, HBA 14, HBD 4, PSA 182.91, QED 0.27
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCO)c2)c2cccnc21
InChIKey: HNRUUMLUBDTZHX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 585.75, ALogP 7.1, HBA 7, HBD 4, PSA 131.5, QED 0.1
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: WAZIUDLZVPYNJC-PHIMTYICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman's assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 298.36, ALogP 2.55, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: IYTYUVFVDHIBBD-PHIMTYICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman's assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 298.36, ALogP 2.55, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VINZAEQAZWVGHS-PHIMTYICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman's assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 298.36, ALogP 2.55, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccc2c(c1)OCO2
InChIKey: VNTHURXDXWQCLG-VIZOYTHASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.25, ALogP 1.51, HBA 4, HBD 2, PSA 75.71, QED 0.65
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: MAMZCDKFGXUXCZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 379.41, ALogP 2.51, HBA 9, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): O=c1cnc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]1
InChIKey: YARSMPWWCPECQM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.57, ALogP 4.58, HBA 5, HBD 2, PSA 86.78, QED 0.39
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O
InChIKey: JQURUANNPOVYFL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 491.6, ALogP 4.89, HBA 5, HBD 2, PSA 86.78, QED 0.37
Compound (SMILES): CC1C2=CC(=O)CCC2(C)C2CCC3(C)C(=O)CCC3C12
InChIKey: GYXFOOCGIVDNFH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human placental aromatase by Lineweaver-Burke plot analysis
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 286.42, ALogP 3.94, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UCHRKGKTCKLHMV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 447.47, ALogP 4.1, HBA 8, HBD 1, PSA 103.14, QED 0.4
Compound (SMILES): Cc1nc2c(cc1C#N)C(Nc1ccc(Cl)cc1)Oc1ccc([N+](=O)[O-])cc1-2
InChIKey: DAHDDFCIAFXETP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human placental aromatase by Lineweaver-Burke plot analysis
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 392.8, ALogP 4.99, HBA 6, HBD 1, PSA 101.08, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: HRIRAUIMKLPPRU-CXUHLZMHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.27, ALogP 2.18, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: KYOMRUOJDCTMFN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.43, ALogP 2.74, HBA 10, HBD 1, PSA 126.36, QED 0.42
Compound (SMILES): CCOC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: YIFOKASDOYOSRW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 461.48, ALogP 2.89, HBA 11, HBD 1, PSA 135.59, QED 0.33
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2S(=O)(=O)O)OCO3)c2nc(-c3ccco3)nn12
InChIKey: VVUWVVNIYXRXJX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 483.47, ALogP 1.92, HBA 12, HBD 2, PSA 172.89, QED 0.34
Compound (SMILES): CCOC(=O)[C@H]1Oc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2O1
InChIKey: HLYUSSPLIJFDJS-QFIPXVFZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 475.47, ALogP 2.61, HBA 12, HBD 1, PSA 144.82, QED 0.35
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)O[C@@H](C(=O)O)O3)c2nc(-c3ccco3)nn12
InChIKey: AFOOOKGSRGDTCL-FQEVSTJZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 447.41, ALogP 2.13, HBA 11, HBD 2, PSA 155.82, QED 0.4
Compound (SMILES): CSc1c2c(nc(NC(=O)Cc3ccc(OCC(C)C)cc3)n3nc(-c4ccco4)nc23)nn1C
InChIKey: VCTPZHKFJDMZMU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.58, ALogP 4.21, HBA 10, HBD 1, PSA 112.37, QED 0.32
Compound (SMILES): C(#Cc1cccc(CN2CCCCC2)c1)CCN1CCCCC1
InChIKey: UIDQQTHLSRGAPO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 310.49, ALogP 3.9, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC(C)Oc1ccc(NC(=O)C2CC3CCC2N(S(=O)(=O)c2cn(C)cn2)C3)cc1
InChIKey: QSCFUZBKDKOVCC-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.55, ALogP 2.64, HBA 6, HBD 1, PSA 93.53, QED 0.76
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: CTTRVUXCBAGJKN-VEGWMBEDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 505.66, ALogP 2.1, HBA 5, HBD 4, PSA 116.56, QED 0.42
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NITVCSOMZUDMAD-GKPVTSGTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 548.69, ALogP 0.96, HBA 6, HBD 5, PSA 159.65, QED 0.3
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NTMBSFPXIRJHSX-HOIWYFOJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 519.69, ALogP 2.49, HBA 5, HBD 4, PSA 116.56, QED 0.38
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN=[N+]=[N-])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NEWAVIBWEBAKJU-FCRIMTMASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 517.63, ALogP 3.19, HBA 5, HBD 3, PSA 153.29, QED 0.27
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: HAMADBKCKRFVNI-VEGWMBEDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 506.65, ALogP 2.27, HBA 5, HBD 4, PSA 124.76, QED 0.42
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BEPHSJYICUTSMY-FUYIFJRDSA-N
Target: Aspartic protease PM4 (SINGLE PROTEIN), Plasmodium vivax
UniProt: O60989
Assay: Inhibition of Plasmodium vivax plasmepsin-4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 645.82, ALogP 3.62, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BEPHSJYICUTSMY-CJRYOFGXSA-N
Target: Aspartic protease PM4 (SINGLE PROTEIN), Plasmodium vivax
UniProt: O60989
Assay: Inhibition of Plasmodium vivax plasmepsin-4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 645.82, ALogP 3.62, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PZCSYTKHAKPNOQ-IKYIAFMRSA-N
Target: Aspartic protease PM4 (SINGLE PROTEIN), Plasmodium vivax
UniProt: O60989
Assay: Inhibition of Plasmodium vivax plasmepsin-4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PZCSYTKHAKPNOQ-PLAIFVNNSA-N
Target: Aspartic protease PM4 (SINGLE PROTEIN), Plasmodium vivax
UniProt: O60989
Assay: Inhibition of Plasmodium vivax plasmepsin-4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BEPHSJYICUTSMY-VAFIZMJSSA-N
Target: Aspartic protease PM4 (SINGLE PROTEIN), Plasmodium vivax
UniProt: O60989
Assay: Inhibition of Plasmodium vivax plasmepsin-4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 645.82, ALogP 3.62, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BEPHSJYICUTSMY-AANWUAFOSA-N
Target: Aspartic protease PM4 (SINGLE PROTEIN), Plasmodium vivax
UniProt: O60989
Assay: Inhibition of Plasmodium vivax plasmepsin-4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 645.82, ALogP 3.62, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PZCSYTKHAKPNOQ-XPMHMBLBSA-N
Target: Aspartic protease PM4 (SINGLE PROTEIN), Plasmodium vivax
UniProt: O60989
Assay: Inhibition of Plasmodium vivax plasmepsin-4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PZCSYTKHAKPNOQ-RVFPNTRESA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZJXBBXRIQNGHSQ-ALLIHFDWSA-N
Target: Aspartic protease PM4 (SINGLE PROTEIN), Plasmodium vivax
UniProt: O60989
Assay: Inhibition of Plasmodium vivax plasmepsin-4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 599.73, ALogP 2.93, HBA 6, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HTIDSMVBSFKBRL-DFUJUCSJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 649.79, ALogP 3.66, HBA 6, HBD 5, PSA 136.99, QED 0.14
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1COC(C)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: CGTNLNNWWXJERJ-HOIWYFOJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 534.66, ALogP 2.45, HBA 6, HBD 3, PSA 130.83, QED 0.42
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1COC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BVLPRTCNDSXVNR-HVSNEVFASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 610.76, ALogP 4, HBA 6, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): CC[C@@H](O)c1cn(C[C@H]2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]2NC(=O)[C@@H](N)CC)nn1
InChIKey: BKDHFGCNNIXCGS-KCVLSDOGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 601.75, ALogP 2.62, HBA 8, HBD 4, PSA 155.47, QED 0.26
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: WXYVFFGXHFXTLU-FCRIMTMASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 492.62, ALogP 1.88, HBA 5, HBD 4, PSA 124.76, QED 0.45
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(C)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: FGVJZVMUQHWRBE-HOIWYFOJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 533.67, ALogP 2.02, HBA 5, HBD 4, PSA 133.63, QED 0.39
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BKCCBNUDADJBCR-QSXRPSNWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 595.74, ALogP 3.31, HBA 5, HBD 4, PSA 133.63, QED 0.29
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=N)N)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: JXUHBFWPZHCAKE-FCRIMTMASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 533.68, ALogP 1.37, HBA 5, HBD 6, PSA 166.43, QED 0.21
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BQFRGLYFTFQIFN-HOIWYFOJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.67, ALogP 2.53, HBA 5, HBD 4, PSA 110.77, QED 0.38
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: LPHSWVYQVADBSE-NPAHLTKDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 609.77, ALogP 3.7, HBA 5, HBD 4, PSA 133.63, QED 0.26
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: OSYLVSSLYJHUEV-UODKTINQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 623.8, ALogP 3.96, HBA 5, HBD 4, PSA 119.64, QED 0.24
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: AYPTYGWZNLNCFL-VEGWMBEDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.65, ALogP 2.14, HBA 5, HBD 4, PSA 110.77, QED 0.42
Compound (SMILES): CCNC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC
InChIKey: DXHHOMHJRYFCHK-HOIWYFOJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 519.69, ALogP 2.49, HBA 5, HBD 4, PSA 116.56, QED 0.38
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: AMPOPSQVVNLFPN-HVSNEVFASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 581.76, ALogP 3.67, HBA 5, HBD 4, PSA 116.56, QED 0.28
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(C)Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BWLSZCKRHLWKLH-PIXGQMGXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 595.79, ALogP 4.02, HBA 5, HBD 3, PSA 107.77, QED 0.31
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(CC)Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ZHNPIYLLDWNMTK-UCDLYESDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 609.82, ALogP 4.41, HBA 5, HBD 3, PSA 107.77, QED 0.28
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNS(C)(=O)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NBFJVEWYOWDDRD-VEGWMBEDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 569.73, ALogP 1.43, HBA 6, HBD 4, PSA 150.7, QED 0.34
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNS(=O)(=O)c1ccc(C)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: VMODNEWYLILSMS-YSOADSQMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 645.83, ALogP 3.17, HBA 6, HBD 4, PSA 150.7, QED 0.25
Compound (SMILES): CCNC(=O)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC
InChIKey: ZOBWRGLXMKGVBQ-HOIWYFOJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 562.72, ALogP 2.2, HBA 5, HBD 5, PSA 145.66, QED 0.3
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: IHWAHCOLVXAEFK-HVSNEVFASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 624.79, ALogP 3.38, HBA 5, HBD 5, PSA 145.66, QED 0.22
Compound (SMILES): CCNC(=S)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC
InChIKey: ICLOIEGJOKLZFR-HOIWYFOJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 578.78, ALogP 2.37, HBA 5, HBD 5, PSA 128.59, QED 0.27
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=S)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BAMKYWPNUMTYIE-HVSNEVFASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 640.85, ALogP 3.55, HBA 5, HBD 5, PSA 128.59, QED 0.2
Compound (SMILES): CCNCC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@H](CC)NC
InChIKey: BJUZJFHZFGNPNP-IYYUCAQOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 547.74, ALogP 3.14, HBA 5, HBD 4, PSA 102.57, QED 0.31
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC(=O)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: MFTPFSKSWLKVAS-PIXGQMGXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 638.81, ALogP 3.77, HBA 5, HBD 5, PSA 145.66, QED 0.21
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: XXJHZERDDCOFPK-FCRIMTMASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 491.64, ALogP 1.84, HBA 5, HBD 4, PSA 130.55, QED 0.45
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(N)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: CLNSAWIZKPMBPV-FCRIMTMASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 534.66, ALogP 1.55, HBA 5, HBD 5, PSA 159.65, QED 0.33
Compound (SMILES): CCNCC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC
InChIKey: JTJLCUCYKMOYJP-VETGFMSWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 533.72, ALogP 2.88, HBA 5, HBD 4, PSA 116.56, QED 0.33
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC(=O)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: DGEYISIFVMFBQY-UCDLYESDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 652.84, ALogP 4.03, HBA 5, HBD 5, PSA 131.67, QED 0.19
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ABHODCSECYTOLV-PIXGQMGXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 595.79, ALogP 4.06, HBA 5, HBD 4, PSA 116.56, QED 0.24
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NVNDSZWHCFDEAR-UCDLYESDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 609.82, ALogP 4.32, HBA 5, HBD 4, PSA 102.57, QED 0.22
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(CC)CC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: UIAACWOVDAQNKS-IYYUCAQOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.74, ALogP 3.23, HBA 5, HBD 3, PSA 107.77, QED 0.4
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(N)=S)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NOQRYBAHUHKPRC-FCRIMTMASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 550.73, ALogP 1.72, HBA 5, HBD 5, PSA 142.58, QED 0.3
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CC#N)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: LHNHJCMAMFMGRA-VEGWMBEDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 501.63, ALogP 2.8, HBA 5, HBD 3, PSA 128.32, QED 0.51
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: KQHWCFZCUNTTCW-VEGWMBEDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 505.66, ALogP 2.23, HBA 5, HBD 4, PSA 130.55, QED 0.42