lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(C)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIKey: IOSTYVIIFNMVHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated J774 cells assessed as inhibition of PGE2 levels by radioimmunoassay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 411.52, ALogP 4.27, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: XBFJAKXVWDTTGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated J774 cells assessed as inhibition of PGE2 levels by radioimmunoassay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 429.47, ALogP 3.74, HBA 6, HBD 0, PSA 82.44, QED 0.34
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C
InChIKey: LUOVYPAQZOWVEM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated J774 cells assessed as inhibition of PGE2 levels by radioimmunoassay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 447.46, ALogP 3.88, HBA 6, HBD 0, PSA 82.44, QED 0.33
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)ccc1O
InChIKey: IUZLJINKZUDVPA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluoromone from human recombinant ERbeta by fluorescence polarization assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 360.41, ALogP 4.17, HBA 4, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCc2ccccc2F)cc1
InChIKey: BVPPVFUAYQCTBA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluoromone from human recombinant ERbeta by fluorescence polarization assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 421.42, ALogP 3.98, HBA 6, HBD 2, PSA 91.01, QED 0.61
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCc2ccc(C)cc2)cc1
InChIKey: GAPWTZGSHLWOCY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluoromone from human recombinant ERbeta by fluorescence polarization assay
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 417.46, ALogP 4.15, HBA 6, HBD 2, PSA 91.01, QED 0.61
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccccc2CC(F)(F)F)c1)C(F)(F)F
InChIKey: DUJXMVUWQIELHK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 599.47, ALogP 7.54, HBA 4, HBD 1, PSA 41.93, QED 0.22
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: JLSDKKLXTTULIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated J774 cells assessed as inhibition of PGE2 levels by radioimmunoassay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 441.51, ALogP 3.61, HBA 7, HBD 0, PSA 91.67, QED 0.32
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: JHFJUTDFARDTFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated J774 cells assessed as inhibition of PGE2 levels by radioimmunoassay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.47, ALogP 3.74, HBA 6, HBD 0, PSA 82.44, QED 0.34
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(F)c(F)c2)c1)C(F)(F)F
InChIKey: KQXOZNPYOZYKOP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 539.39, ALogP 6.92, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): CC(C)(O)c1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1
InChIKey: SDEGDTSHTADCCH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 469.4, ALogP 5.08, HBA 4, HBD 2, PSA 52.93, QED 0.5
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(-c2ccncc2)c1)C(F)(F)F
InChIKey: YFFIVCWTZADPKX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.4, ALogP 5.92, HBA 4, HBD 1, PSA 45.59, QED 0.38
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(CN(CC(O)C(F)(F)F)c3cccc(Oc4ccccc4)c3)c2)c1
InChIKey: AFXPAANAPGQDRP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 507.55, ALogP 7.82, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccccc3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: DTISQXWPPLXDQJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.67, ALogP 6.01, HBA 4, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccccc3)[nH]c2-c2ccccc2)cc1
InChIKey: OHQKVAGCOJUASV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 473.64, ALogP 6, HBA 3, HBD 2, PSA 74.85, QED 0.26
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccccc3)[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: XNAWCAPRTKCJAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 541.64, ALogP 7.02, HBA 3, HBD 2, PSA 74.85, QED 0.2
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccccc3)[nH]c2-c2ccc(F)cc2)cc1
InChIKey: FAZSWVVIXMDBTB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 491.63, ALogP 6.14, HBA 3, HBD 2, PSA 74.85, QED 0.25
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccccc3)[nH]c2-c2cccc(OC)c2)cc1
InChIKey: RBQNXEBTXPOZRX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 503.67, ALogP 6.01, HBA 4, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): Cc1c(CC(=O)NCCCO[N+](=O)[O-])c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: QJJDMVZYFRBIHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 445.86, ALogP 3.25, HBA 7, HBD 2, PSA 123.7, QED 0.31
Compound (SMILES): Cc1c(CC(=O)NCCCO[N+](=O)[O-])c2cc(OS(N)(=O)=O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: RTTPDRSQRGKDRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 524.94, ALogP 2.13, HBA 9, HBD 2, PSA 172.86, QED 0.23
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccc(Cl)cc3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: CKYDMGMTZUKNSI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 538.11, ALogP 6.66, HBA 4, HBD 2, PSA 84.08, QED 0.2
Compound (SMILES): CCCCC(O)CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1
InChIKey: IJUIYWLDJJQNFM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 459.51, ALogP 6.94, HBA 4, HBD 1, PSA 41.93, QED 0.34
Compound (SMILES): Cc1c(CC(=O)NCCCO)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: ROGIZQKZYSAYNA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.86, ALogP 3.04, HBA 5, HBD 3, PSA 91.56, QED 0.55
Compound (SMILES): COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1Cl
InChIKey: KSSRZUXSJXSLKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 392.24, ALogP 4.58, HBA 4, HBD 1, PSA 68.53, QED 0.71
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: FGXOCWPJGAEBJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 548.67, ALogP 5.91, HBA 6, HBD 2, PSA 127.22, QED 0.12
Compound (SMILES): COc1cc2c(CC(=O)NCCCO[N+](=O)[O-])c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1Cl
InChIKey: YCVNAUDTLXBCJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 494.33, ALogP 4.21, HBA 7, HBD 1, PSA 112.7, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LDTKUCHYCAUAFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 459.89, ALogP 3.56, HBA 7, HBD 1, PSA 112.7, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCC(C)(C)CO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XRMGAEQKAZUUKD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 487.94, ALogP 4.19, HBA 7, HBD 1, PSA 112.7, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)NCCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: SFHUMPQJFLDISM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.93, ALogP 3.74, HBA 7, HBD 2, PSA 124.73, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(CCNS(=O)(=O)CCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: OGLOZKAFGOPOJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 509.97, ALogP 3.36, HBA 8, HBD 1, PSA 129.77, QED 0.24
Compound (SMILES): COc1ccc2c(c1)c(CCNS(=O)(=O)CCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DQSBFGDMPUUXNH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.97, ALogP 3.14, HBA 6, HBD 2, PSA 97.63, QED 0.51
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(C3CC3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: SXISIULWCHSXDG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.64, ALogP 5.22, HBA 4, HBD 2, PSA 84.08, QED 0.36
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(C(C)(C)C)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: IOVZBAZXWPWNPL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.68, ALogP 5.64, HBA 4, HBD 2, PSA 84.08, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NOCCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IKHHVQRHKWOTPI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 430.89, ALogP 3.27, HBA 6, HBD 2, PSA 89.79, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)c1ccc(O[N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: QUKICXMMPBNHGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 507.93, ALogP 4.84, HBA 7, HBD 1, PSA 112.7, QED 0.27
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: OCHGUZOCNQYXGY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.7, ALogP 6.07, HBA 5, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCCc2nc(-c3ccccc3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: SPQFEFPDZVEBGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 517.7, ALogP 6.4, HBA 4, HBD 2, PSA 84.08, QED 0.2
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCCc2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: HLVHZCHBQXLZGI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 523.72, ALogP 6.46, HBA 5, HBD 2, PSA 84.08, QED 0.2
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: DSLOKYMAUNMOMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.56, ALogP 4.58, HBA 4, HBD 2, PSA 84.08, QED 0.41
Compound (SMILES): CCCCN1CCN(S(=O)(=O)NCCc2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)CC1
InChIKey: LFSMDCYQBOCYQC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.69, ALogP 3.61, HBA 6, HBD 2, PSA 90.56, QED 0.42
Compound (SMILES): CCCCCN1CCN(S(=O)(=O)NCCc2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)CC1
InChIKey: XOMUQLAAMXZNKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 517.72, ALogP 4, HBA 6, HBD 2, PSA 90.56, QED 0.35
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccs3)nc2CCNS(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: VDHKOWSRLQHFMY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 558.13, ALogP 4.67, HBA 6, HBD 2, PSA 90.56, QED 0.31
Compound (SMILES): CCOc1ccc(-n2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c2C)nn1
InChIKey: JBAFEJCXHMAIBL-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed in C6 cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 442.57, ALogP 4.61, HBA 7, HBD 0, PSA 68.96, QED 0.42
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O
InChIKey: UBGUQYHIHIWAKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.43, ALogP 4.54, HBA 3, HBD 1, PSA 45.75, QED 0.82
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccccn1
InChIKey: TVAWFBREUZKKRV-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed in C6 cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 397.53, ALogP 4.82, HBA 5, HBD 0, PSA 46.84, QED 0.48
Compound (SMILES): Cc1nc(N2CCCC2)ncc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: DWAOPDWPKFXRII-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed in C6 cells
Measurement: Ki = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 401.56, ALogP 4.63, HBA 5, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): Cc1cc2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c(C)n2n1
InChIKey: NJPWXCCVGLUPFM-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed in C6 cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 385.51, ALogP 4.59, HBA 5, HBD 0, PSA 46.32, QED 0.52
Compound (SMILES): Cc1nn(C)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: GGGPOYPNHTZKFQ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed in C6 cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 334.47, ALogP 3.97, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): c1ccc(CNc2ccccc2)cc1
InChIKey: GTWJETSWSUWSEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 13010 nM (pChEMBL 4.889999866485596)
Descriptors: MW 183.25, ALogP 3.3, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): Cc1nc2ncccc2cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: VLKAMDZYTNJHHG-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.51, ALogP 5.18, HBA 4, HBD 0, PSA 41.91, QED 0.49
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccs3)nc2CCNS(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: XYWVTJKIQVAFBJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 592.57, ALogP 5.32, HBA 6, HBD 2, PSA 90.56, QED 0.27
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: KTJPQARCGMQAIV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 586.55, ALogP 5.26, HBA 5, HBD 2, PSA 90.56, QED 0.28
Compound (SMILES): c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1
InChIKey: KBVFRXIGQQRMEF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated for 15 mins before forskolin challenge by TR-FRET analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 290.37, ALogP 3.7, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: HUFDTAOWQFDPCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 517.66, ALogP 3.95, HBA 5, HBD 2, PSA 90.56, QED 0.35
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1
InChIKey: LCDMIYWQGJMRDQ-RUZDIDTESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 531.68, ALogP 3.99, HBA 5, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1
InChIKey: LCDMIYWQGJMRDQ-VWLOTQADSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 531.68, ALogP 3.99, HBA 5, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)cc1
InChIKey: WCQVAWSYBDYEEQ-AREMUKBSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 545.71, ALogP 4.34, HBA 5, HBD 2, PSA 90.56, QED 0.29
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)N(C)[C@H]2CCN(Cc3ccccc3)C2)cc1
InChIKey: WCQVAWSYBDYEEQ-SANMLTNESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 545.71, ALogP 4.34, HBA 5, HBD 2, PSA 90.56, QED 0.29
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccs3)nc2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)cc1
InChIKey: BMFCBMKPLCOORV-HSZRJFAPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 551.74, ALogP 4.4, HBA 6, HBD 2, PSA 90.56, QED 0.29
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccs3)nc2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: OERKAHBQXWNXSP-OAQYLSRUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 620.63, ALogP 5.7, HBA 6, HBD 2, PSA 90.56, QED 0.22
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(C)CCc2ccccc2)cc1
InChIKey: FGWKZYSXJPDHSP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.53, ALogP 5.56, HBA 2, HBD 0, PSA 20.31, QED 0.37
Compound (SMILES): CCN([C@@H]1CCN(C(C)(C)c2ccccc2)C1)S(=O)(=O)NCCc1nc(-c2cccs2)[nH]c1-c1ccc(OC)cc1
InChIKey: KRUUPTAWGRLNOD-RUZDIDTESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 593.82, ALogP 5.52, HBA 6, HBD 2, PSA 90.56, QED 0.23
Compound (SMILES): CCN([C@@H]1CCN(C(C)c2ccc(F)cc2)C1)S(=O)(=O)NCCc1nc(-c2cccs2)[nH]c1-c1ccc(OC)cc1
InChIKey: YCOQGGMZWKBBGI-UIDYPRJRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 597.78, ALogP 5.49, HBA 6, HBD 2, PSA 90.56, QED 0.23
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(C)CCO)cc1
InChIKey: GWWLXQSKLVUJGE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.44, ALogP 3.31, HBA 3, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(C(C)C)C(C)C)cc1
InChIKey: ZKWDUQIOLWFBHX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.52, ALogP 5.5, HBA 2, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN2CCOCC2)cc1
InChIKey: DRNLQHKMQJOYPM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 303.45, ALogP 3.71, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN2CCC(C(=O)OC)CC2)cc1
InChIKey: QESMLDAGHLHSQF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 359.51, ALogP 4.27, HBA 4, HBD 0, PSA 46.61, QED 0.36
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(CCCC)CCCC)cc1
InChIKey: UMFRWWULZNWTFF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 345.57, ALogP 6.28, HBA 2, HBD 0, PSA 20.31, QED 0.28
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(C)C)cc1
InChIKey: KDBREDBLOZXWHK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 261.41, ALogP 3.94, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(C)Cc2ccco2)cc1
InChIKey: LSYGPUMMLSCEHD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 327.47, ALogP 5.11, HBA 3, HBD 0, PSA 33.45, QED 0.42
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(C2CCCCC2)C2CCCCC2)cc1
InChIKey: FHPXVWCDHBUVJE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.65, ALogP 7.35, HBA 2, HBD 0, PSA 20.31, QED 0.29
Compound (SMILES): CCCCCCc1ccc(C(=O)CCNCCC)cc1
InChIKey: IHAKHGFZWJHPER-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 275.44, ALogP 4.38, HBA 2, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): C=CC(=O)c1ccc(CCCCCC)cc1
InChIKey: IINHTEWASPUCMH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.32, ALogP 4.18, HBA 1, HBD 0, PSA 17.07, QED 0.38
Compound (SMILES): CCCCCCc1ccc(C(=O)/C=C\C(=O)O)cc1
InChIKey: HKEVTQICMJNUNY-QXMHVHEDSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 260.33, ALogP 3.63, HBA 2, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): C/C=C/C(=O)c1ccc(CCCCCCC)cc1
InChIKey: LCSOCUYXJADQCV-RUDMXATFSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 244.38, ALogP 4.96, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): C=C(C)C(=O)c1ccc(CCCCCCC)cc1
InChIKey: LFTHMBBMKKTEDY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 244.38, ALogP 4.96, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CCCCCCCc1ccc(C(=O)C=C(C)C)cc1
InChIKey: WERWZTKWQBWAQH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.4, ALogP 5.35, HBA 1, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): C/C=C(\C)C(=O)c1ccc(CCCCCCC)cc1
InChIKey: SURNDRIKMMAISD-PJQLUOCWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.4, ALogP 5.35, HBA 1, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): CCCCCCCc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: IYQXHSFSCRDACY-OBGWFSINSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.45, ALogP 6.1, HBA 1, HBD 0, PSA 17.07, QED 0.31
Compound (SMILES): CCCCCCc1ccc(C(=O)CC)cc1
InChIKey: NRSLKKPSVPOIBM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.34, ALogP 4.4, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): C=CC(=O)c1ccc(CCC)cc1
InChIKey: WPARPFKFBCLZLT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 174.24, ALogP 3.01, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): C=CC(=O)c1ccc(CCCC)cc1
InChIKey: XBEDEGIAIIRHMS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 188.27, ALogP 3.4, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): C=CC(=O)c1ccc(CCCCC)cc1
InChIKey: AEFUUKXMGFAFGE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 202.3, ALogP 3.79, HBA 1, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): C=CC(=O)c1ccc(CC(C)(C)C)cc1
InChIKey: ZAJXTSCVHIFDBB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 202.3, ALogP 3.64, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): C=CC(=O)c1ccc(CCCCCCC)cc1
InChIKey: WZQJNZZJSOSTIH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 230.35, ALogP 4.57, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): C=CC(=O)c1ccc(CCCCCCCC)cc1
InChIKey: GXBVBDUWTMDYAH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 244.38, ALogP 4.96, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): C=CC(=O)[C@H]1CC[C@H](CC(C)(C)C)CC1
InChIKey: RIQHEZVAIWATHX-HAQNSBGRSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 208.34, ALogP 3.98, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): C=CC(=O)Oc1ccc(CCC)cc1
InChIKey: UCAXSSLSIVOWFR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 190.24, ALogP 2.73, HBA 2, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): C=CC(=O)Oc1ccc(CCCCC)cc1
InChIKey: SJJQAOSPHOBWOG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 55800 nM (pChEMBL 4.25)
Descriptors: MW 218.3, ALogP 3.51, HBA 2, HBD 0, PSA 26.3, QED 0.32
Compound (SMILES): C=CC(=O)Oc1ccccc1CCCCCC
InChIKey: MADYBBZSBQFZRP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 232.32, ALogP 3.9, HBA 2, HBD 0, PSA 26.3, QED 0.31
Compound (SMILES): C=CC(=O)c1ccc(NC(=O)CCC)cc1
InChIKey: VZOOAXQUMUTSLY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 85900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 217.27, ALogP 2.79, HBA 2, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): CCCC(=O)Nc1cccc2c1CCCC2
InChIKey: PEHCVQFCZRTAQG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 69800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 217.31, ALogP 3.3, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: CIEDRKCFZMHQIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.27, ALogP 2.46, HBA 4, HBD 1, PSA 80.67, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc(CCCCCC)cc1
InChIKey: PLZCRSIPFQILMX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 231.34, ALogP 3.93, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): CCCCCCc1ccc(NC(=O)/C=C\C(=O)O)cc1
InChIKey: OOWYMHDWBQTCOX-QXMHVHEDSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 275.35, ALogP 3.39, HBA 2, HBD 2, PSA 66.4, QED 0.56
Compound (SMILES): C/C=C/C(=O)Nc1ccc(CCCCCC)cc1
InChIKey: NIGSEPKOJYBKJC-XBXARRHUSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.37, ALogP 4.32, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): CCCCCCc1ccc(NC(=O)C=C(C)C)cc1
InChIKey: SEUIJTZOZOVAAV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.39, ALogP 4.71, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): CCCCCCc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIKey: LCJIJNGNUXKGNQ-SAPNQHFASA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.44, ALogP 5.46, HBA 1, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): C=C(CC(=O)Nc1ccc(CCCCCC)cc1)C(=O)O
InChIKey: KDVFCGVJCOQNTK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 3.78, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)C(=O)c1ccccc1OC
InChIKey: PYDAJROJMZJKFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): CCCCCCc1ccc(NC(=O)CCC(=O)O)cc1
InChIKey: SRDCUULDAZDTJU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.36, ALogP 3.61, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): C#CC(=O)Nc1ccc(CCCCCC)cc1
InChIKey: SYSHNOJOKWQTRL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 229.32, ALogP 3.38, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CCOc1ccc(C(=O)C(=O)c2ccc(OCC)cc2)cc1
InChIKey: MINRQLDDFIBLCI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 298.34, ALogP 3.55, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): C#CC(=O)Oc1ccc(CCCCCC)cc1
InChIKey: IAEVDNHEIHTNJR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 230.31, ALogP 3.35, HBA 2, HBD 0, PSA 26.3, QED 0.25
Compound (SMILES): CCCCCCc1ccc(C(=O)CCl)cc1
InChIKey: NRDFSKDVRCHYDS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 238.76, ALogP 4.23, HBA 1, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: YRKNWVLBLGRGRK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 300.23, ALogP 2.57, HBA 6, HBD 0, PSA 120.42, QED 0.36
Compound (SMILES): CCCCCCc1ccc(C(=O)CF)cc1
InChIKey: WVXBETPXOHTEOO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.3, ALogP 3.96, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): CCCCCCc1ccc(C(=O)CCBr)cc1
InChIKey: IKJXBCMGQCDIDG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 297.24, ALogP 4.78, HBA 1, HBD 0, PSA 17.07, QED 0.38
Compound (SMILES): CCCCCCc1ccc(C(=O)CCCBr)cc1
InChIKey: HJYBMOSUOSJUFC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.26, ALogP 5.17, HBA 1, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): CCCCCCc1ccc(C(=O)C2CO2)cc1
InChIKey: MHFYINHLDHITER-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 232.32, ALogP 3.39, HBA 2, HBD 0, PSA 29.6, QED 0.41
Compound (SMILES): Cc1cc(C)c(C(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIKey: WCDCASRNSNBIFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.39, ALogP 4.6, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): O=C(C(=O)C1CCCCC1)C1CCCCC1
InChIKey: ZWDFMOMBVDVEHE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 222.33, ALogP 3.29, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): O=C1Cc2ccccc2C1=O
InChIKey: WFFZGYRTVIPBFN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 146.14, ALogP 0.99, HBA 2, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): O=C1C(=O)c2cccc3cccc1c23
InChIKey: AFPRJLBZLPBTPZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 182.18, ALogP 2.22, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): O=C1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc1c23
InChIKey: HKNXJYVCBQHLBT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 272.17, ALogP 2.04, HBA 6, HBD 0, PSA 120.42, QED 0.47
Compound (SMILES): O=C1C(=O)N2CCCc3cccc1c32
InChIKey: KNEFHXSZIJKTPK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 187.2, ALogP 1.16, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): O=C1C(=O)c2cccc3c2N(CCC3)C1=O
InChIKey: LOGJHKARPDLIGK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 215.21, ALogP 0.73, HBA 3, HBD 0, PSA 54.45, QED 0.6
Compound (SMILES): O=C1C(=O)c2c3ccccc3cc3cccc1c23
InChIKey: YAIBDWAANBTYIA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.44
Compound (SMILES): O=C1C(=O)c2cccnc2-c2ncccc21
InChIKey: KCALAFIVPCAXJI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 210.19, ALogP 1.52, HBA 4, HBD 0, PSA 59.92, QED 0.62
Compound (SMILES): O=C1C(=O)c2sccc2-c2ccsc21
InChIKey: MOUQKENTDKBOQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 220.27, ALogP 2.86, HBA 4, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): O=C1C(=O)c2ccccc2CCc2ccccc21
InChIKey: FBFVXHNJGVOZPS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 2.85, HBA 2, HBD 0, PSA 34.14, QED 0.66