lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ncc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: BOERNFAHPQKHIM-NBGIEHNGSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 537.36, ALogP 3.79, HBA 7, HBD 1, PSA 130.73, QED 0.5
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1cnc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: RCBRCDOPLKJOOW-UQBPGWFLSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 537.36, ALogP 3.79, HBA 7, HBD 1, PSA 130.73, QED 0.5
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)nn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: FUVZQLIZJXPMIS-UQBPGWFLSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 537.36, ALogP 3.79, HBA 7, HBD 1, PSA 130.73, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13
InChIKey: JUKPWJGBANNWMW-VWBFHTRKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.5, ALogP 3.12, HBA 6, HBD 0, PSA 82.2, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: YXPRKGBMFPQBDH-QGZVFWFLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.42, ALogP 3.34, HBA 7, HBD 1, PSA 107.77, QED 0.48
Compound (SMILES): C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIKey: HPHXKNOXVBFETI-SHCCRYCOSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.67, ALogP 4.27, HBA 5, HBD 3, PSA 79.15, QED 0.5
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(Cl)s3)cc2)c1
InChIKey: ABAQWDXYFZGNGR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]estradiol from human placental 17beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.78, ALogP 5.44, HBA 2, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): Oc1cccc(-c2cccc(-c3ccc(Cl)s3)c2)c1
InChIKey: IBTNRYGKAUWUJS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]estradiol from human placental 17beta-HSD2
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 286.78, ALogP 5.44, HBA 2, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): Oc1cccc(-c2cccc(-c3cc4ccccc4s3)c2)c1
InChIKey: BQKUVAJYBNSSNI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]estradiol from human placental 17beta-HSD2
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 302.4, ALogP 5.94, HBA 2, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): CC(C)n1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: FOCVUFCPRMCIPI-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 321.38, ALogP 3.8, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2C2CCCCC2)c1)NO
InChIKey: KUDXCKFFHRREGG-BUHFOSPRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.45, ALogP 4.73, HBA 4, HBD 2, PSA 67.15, QED 0.4
Compound (SMILES): CN(C)CCn1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: GARMORBGKSOTCY-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 350.42, ALogP 2.78, HBA 5, HBD 2, PSA 70.39, QED 0.41
Compound (SMILES): CCN(CC)CCn1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: LXWYRQJNEXQFOY-OUKQBFOZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.48, ALogP 3.56, HBA 5, HBD 2, PSA 70.39, QED 0.36
Compound (SMILES): CC(C)N(CCn1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21)C(C)C
InChIKey: ZFXDDPBJDDKNMX-OUKQBFOZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.53, ALogP 4.34, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): CN1CCC(n2nc(C(N)=O)c3c2-c2nc(Nc4ccccc4)ncc2CC3)CC1
InChIKey: ZDEIBVDDZHUQLD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 2.55, HBA 7, HBD 2, PSA 101.96, QED 0.69
Compound (SMILES): NC(=O)c1nn(CCN2CCCCC2)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: ABDGGOBNHQMXIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 2.77, HBA 7, HBD 2, PSA 101.96, QED 0.64
Compound (SMILES): CCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: XCLOVJZYWDYYRT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 2.9, HBA 7, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): Cn1nc(C(=O)O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: ZOBRPBVIEUWYJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 321.34, ALogP 2.42, HBA 6, HBD 2, PSA 92.93, QED 0.77
Compound (SMILES): Cc1cc(N2CCN(C(=O)CCCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: KKACLEOGRMSWFM-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 567.07, ALogP 4.42, HBA 6, HBD 4, PSA 117.35, QED 0.24
Compound (SMILES): Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WDPFLACZLYWILA-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 579.1, ALogP 5.08, HBA 7, HBD 4, PSA 126.58, QED 0.25
Compound (SMILES): COC(=O)N1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: QDKVMCOVHGDSAE-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 537.02, ALogP 3.91, HBA 7, HBD 4, PSA 126.58, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: LUCVGGOCKASWHT-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 551.05, ALogP 4.3, HBA 7, HBD 4, PSA 126.58, QED 0.27
Compound (SMILES): CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCNCC3)nc12
InChIKey: SRUFLVFKYQIENG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed by patch clam electrophysiology assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 451.46, ALogP 1.91, HBA 10, HBD 2, PSA 105.91, QED 0.5
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1cc(C(=O)O)ccn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: AVVRVUNGRRWPNF-HFZDXXHNSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 536.38, ALogP 4.4, HBA 6, HBD 1, PSA 117.84, QED 0.49
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccnc(C(=O)O)c1)C[C@H]2c1ccc(C#N)cc1
InChIKey: LWDQQCGEJJMUKY-HFZDXXHNSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 536.38, ALogP 4.4, HBA 6, HBD 1, PSA 117.84, QED 0.49
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nccc(C(=O)O)n1)C[C@H]2c1ccc(C#N)cc1
InChIKey: CZJWRDKZXNPXHF-UQBPGWFLSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 537.36, ALogP 3.79, HBA 7, HBD 1, PSA 130.73, QED 0.5
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(F)cc2Cl)C(C(=O)OC(C)(C)C)=C(C)N1
InChIKey: MPFVEJCVRPLSQN-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 362.83, ALogP 4.58, HBA 4, HBD 1, PSA 62.12, QED 0.78
Compound (SMILES): COc1ccc2c(c1)C(N)=C(CC1=CCNC=C1)C2=O
InChIKey: FUPJASKVSALSLR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition constant for human aromatase cytochrome P450 19A1 activity
Measurement: Ki = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 268.32, ALogP 1.99, HBA 4, HBD 2, PSA 64.35, QED 0.88
Compound (SMILES): Oc1cccc(-c2ccnc(-c3ccc(Cl)s3)c2)c1
InChIKey: IJRUJPYMZCIXQJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]estradiol from human placental 17beta-HSD2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 287.77, ALogP 4.84, HBA 3, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): Oc1cccc(-c2cccc(-c3ccc(Cl)s3)n2)c1
InChIKey: IYXPXDBFKHBESO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]estradiol from human placental 17beta-HSD2
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 287.77, ALogP 4.84, HBA 3, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): Oc1cccc(-c2cc(-c3ccc(Cl)s3)ccn2)c1
InChIKey: MOVQEDAJQOEYIC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]estradiol from human placental 17beta-HSD2
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 287.77, ALogP 4.84, HBA 3, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCN2CCOCC2)c1)NO
InChIKey: PRFVRQDWLLQIJO-CMDGGOBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.46, ALogP 2.55, HBA 6, HBD 2, PSA 79.62, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CC2CCNCC2)c1)NO
InChIKey: WVJQVRLYQJPEEL-CMDGGOBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.46, ALogP 3.22, HBA 5, HBD 3, PSA 79.18, QED 0.36
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCN2CCCCC2)c1)NO
InChIKey: DWNRYQMKYULULJ-VAWYXSNFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.49, ALogP 3.71, HBA 5, HBD 2, PSA 70.39, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCN2CCCC2)c1)NO
InChIKey: XYWOQDSCIWZFQS-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 376.46, ALogP 3.32, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1)NO
InChIKey: OXPDHROAVUORPJ-BUHFOSPRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 355.4, ALogP 4.21, HBA 4, HBD 2, PSA 67.15, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIKey: IJASTHUWZRMNOD-HYVNUMGLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 273.42, ALogP 4.19, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCS(N)(=O)=O
InChIKey: DSIHXMZSDDJEHM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 400.91, ALogP 1.6, HBA 5, HBD 1, PSA 107.5, QED 0.75
Compound (SMILES): Cc1c(N2C(=O)C(C)(C)N(CCCS(N)(=O)=O)C2=S)ccc(C#N)c1C(F)(F)F
InChIKey: LZPRUZAMSHSECE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.49, ALogP 2.28, HBA 5, HBD 1, PSA 107.5, QED 0.69
Compound (SMILES): O=C(CN1CCCN(Cc2nc3ccccc3[nH]2)CC1)Nc1ccc(C(F)(F)F)cc1
InChIKey: RYPKEUHHCZTDNT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.46, ALogP 3.73, HBA 4, HBD 2, PSA 64.26, QED 0.65
Compound (SMILES): CCCC1=C(C(=O)OCC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1
InChIKey: DLCJSLAKWSVTCY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 402.45, ALogP 3.74, HBA 7, HBD 1, PSA 107.77, QED 0.4
Compound (SMILES): CCCCC1=C(C(=O)OCC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1
InChIKey: XVKVIOCQZGFCJP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.47, ALogP 4.13, HBA 7, HBD 1, PSA 107.77, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)NC(COC)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: CKYRTRJQIPTLDU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.39, ALogP 2.19, HBA 8, HBD 1, PSA 117, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(C)NC(COC)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: OWHQJFXBUFDAKM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 390.39, ALogP 2.19, HBA 8, HBD 1, PSA 117, QED 0.43
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC4CC(C)(C)N([O])C4(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RDZVQYSQEULLHB-OABGOMCZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.5, ALogP -0.17, HBA 10, HBD 4, PSA 157.56, QED 0.49
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CCNC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ORHQWTJAQBOXCQ-ACIRYHQQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 629.76, ALogP 3.5, HBA 10, HBD 5, PSA 163.52, QED 0.2
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CCNC(=O)c5cc(OC)c(OC)c(OC)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RDVQSQJTFHUBPJ-UKNKTOQLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 607.62, ALogP 0.93, HBA 13, HBD 5, PSA 191.21, QED 0.16
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CCNC(=O)c5ccc6c(c5)C(C)(C)N([O])C6(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OEXNHLCFOBCBNI-YDXRHMNESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 629.7, ALogP 2.04, HBA 11, HBD 5, PSA 186.66, QED 0.19
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CNC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CAPBGGGWABFJCR-ACIRYHQQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 645.76, ALogP 3.03, HBA 11, HBD 6, PSA 183.75, QED 0.17
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CNC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CUFYDFNIWQIZRU-ACIRYHQQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 9.02 nM (pChEMBL 8.039999961853027)
Descriptors: MW 629.76, ALogP 3.33, HBA 10, HBD 5, PSA 163.52, QED 0.2
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CNC(=O)c5cc(OC)c(OC)c(OC)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GOASSFPKZZNPIH-UKNKTOQLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 607.62, ALogP 0.76, HBA 13, HBD 5, PSA 191.21, QED 0.16
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(NC(=O)CCC(=O)NCCc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VXXNUWWLPWLLIW-BSYZOHBLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 730.87, ALogP 3.18, HBA 12, HBD 7, PSA 212.85, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)OC)[nH]n1
InChIKey: UKCLCLYZNAHSFL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 517.74, ALogP 7.95, HBA 6, HBD 2, PSA 101.15, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)[nH]n1
InChIKey: FIWRNZMEMMAYAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 497.68, ALogP 7.8, HBA 4, HBD 3, PSA 112.15, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)O)[nH]n1
InChIKey: IPYSLWNCHIOLRH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 503.71, ALogP 7.87, HBA 5, HBD 3, PSA 112.15, QED 0.13
Compound (SMILES): CCOC(=O)c1n[nH]c2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIKey: KJAJWCHANQMLIT-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 330.26, ALogP 1.3, HBA 7, HBD 1, PSA 135.5, QED 0.39
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: PDZNLJVWUYVZLD-AYOQOUSVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 97600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 315.5, ALogP 5.17, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCC(=O)N[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIKey: LKMVDURQBQLSMU-BPASWXHBSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 433.77, ALogP 8.99, HBA 1, HBD 1, PSA 29.1, QED 0.17
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IGJNFEGERSIBAW-VOQZNFBZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at recombinant human TRPM8 stably expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium level by Fluo-4NW probe based fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 335.49, ALogP 5.54, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)CCCCCCc1ccccc1
InChIKey: RNSHNAPUHKCKPJ-BAGYTPMASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.56, ALogP 5.76, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)CCCCCCCc1ccccc1
InChIKey: AEXOWBPFMXSRIU-AKIFATBCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.58, ALogP 6.15, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): COCC1=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C(C)N1
InChIKey: APPKLXWHRBPLNS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.37, ALogP 1.8, HBA 8, HBD 1, PSA 117, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)NC(CO)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: LWTWJBUKUVHABE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 390.39, ALogP 1.93, HBA 8, HBD 2, PSA 128, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)NC(CCl)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: BQZUKPLXYKHMHX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 408.84, ALogP 3.17, HBA 7, HBD 1, PSA 107.77, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(C)NC(COC(C)=O)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZMPJLUJGNJLQPX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 432.43, ALogP 2.5, HBA 9, HBD 1, PSA 134.07, QED 0.28
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: ALKDPZDQOKEMAM-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.61, ALogP 6.42, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): Oc1ccc2c(c1)O[C@H]1c3ccc(O)cc3OC[C@@H]21
InChIKey: ODMIEGVTNZNSLD-WFASDCNBSA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry
Measurement: IC50 = 29540 nM (pChEMBL 4.53000020980835)
Descriptors: MW 256.26, ALogP 2.71, HBA 4, HBD 2, PSA 58.92, QED 0.76
Compound (SMILES): CC1(C)C=Cc2cc3c(cc2O1)OC[C@H]1c2ccc(O)cc2O[C@@H]31
InChIKey: OGFFMQWYZCTXCM-KXBFYZLASA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorimetry
Measurement: IC50 = 19820 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.36, ALogP 4.19, HBA 4, HBD 1, PSA 47.92, QED 0.79
Compound (SMILES): CC1(C)C=Cc2cc3c(cc2O1)O[C@H]1c2ccc(O)cc2OC[C@@H]31
InChIKey: WTKJOOHYNMPGLE-KXBFYZLASA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry
Measurement: IC50 = 64750 nM (pChEMBL 4.190000057220459)
Descriptors: MW 322.36, ALogP 4.19, HBA 4, HBD 1, PSA 47.92, QED 0.79
Compound (SMILES): COc1ccc2c3c(oc2c1CC=C(C)C)-c1ccc(O)cc1OC3
InChIKey: BYZVMAQRPFEPSV-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 336.39, ALogP 5.22, HBA 4, HBD 1, PSA 51.83, QED 0.67
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1cccc(Cl)c1
InChIKey: WXODRNGKTKTVGW-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.84, ALogP 4.53, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(Cl)cc1
InChIKey: LQMWNKHHGRDBKL-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 293.84, ALogP 4.53, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIKey: ABRBNROSGNKGSY-XOKHGSTOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 289.42, ALogP 3.89, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1ccc(OC(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIKey: JEEWJQADOHWWFT-HYVNUMGLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 289.42, ALogP 4.54, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1cccc(C(F)(F)F)c1
InChIKey: HIMOFWHLZQAPSP-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.39, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(C(F)(F)F)cc1
InChIKey: UICIGRMYBVRNIT-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.39, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: KIITVWQUUAGGON-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 427.45, ALogP 5.99, HBA 3, HBD 0, PSA 47.03, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: BZROSBGJVTZPAW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.45, ALogP 5.99, HBA 3, HBD 0, PSA 47.03, QED 0.4
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: NVDRYPHMVKODMP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.47, ALogP 6.3, HBA 3, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: AWHRFIKOWGDBRL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.47, ALogP 6.3, HBA 3, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)NC(COC(=O)c2ccccc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: CICFRPICMBIUIQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 494.5, ALogP 3.79, HBA 9, HBD 1, PSA 134.07, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(C)NC(C(OCC)OCC)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: SGXNWGTXAZZVRP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 462.5, ALogP 3.34, HBA 9, HBD 1, PSA 126.23, QED 0.23
Compound (SMILES): CCOC(=O)C1=C(C)NC(CN2CCN(c3ccccc3)CC2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: NBSLNZAATOXWOZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 534.61, ALogP 3.76, HBA 9, HBD 1, PSA 114.25, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(C)NC(/C=C/C#N)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: XJRORDHAVMQOCP-JXMROGBWSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 411.41, ALogP 3.02, HBA 8, HBD 1, PSA 131.56, QED 0.31
Compound (SMILES): C=C(C)[C@H]1Cc2c(oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c2=O)-c2c(O)cc(O)c(O)c21
InChIKey: LAAYVNVIRVOBNR-GOSISDBHSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.58, ALogP 6.22, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): CC(C)=CCc1c(O)ccc2c3c(oc12)-c1cc(C=O)c(O)cc1OC3
InChIKey: AGFXXWXSPAYWMF-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 350.37, ALogP 4.72, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc(O)cc3O[C@@H]21
InChIKey: CYXCYFYWIZXENQ-JXFKEZNVSA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 324.38, ALogP 4.22, HBA 4, HBD 2, PSA 58.92, QED 0.81
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1O[C@H]1c3cc4c(cc3OC[C@@H]21)OC(C)(C)C(O)C4
InChIKey: HAOOQCMPFMLAJM-HRKCMRQESA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry
Measurement: IC50 = 27140 nM (pChEMBL 4.570000171661377)
Descriptors: MW 408.49, ALogP 4.59, HBA 5, HBD 2, PSA 68.15, QED 0.71
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc4c(c3O[C@@H]21)CC(O)C(C)(C)O4
InChIKey: UNODSKHATHZQGW-HRKCMRQESA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry
Measurement: IC50 = 26390 nM (pChEMBL 4.579999923706055)
Descriptors: MW 408.49, ALogP 4.59, HBA 5, HBD 2, PSA 68.15, QED 0.71
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: WEUJYFZQFFQFND-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 4525 nM (pChEMBL 5.340000152587891)
Descriptors: MW 362.48, ALogP 3.09, HBA 5, HBD 2, PSA 74.07, QED 0.75
Compound (SMILES): Nc1n[nH]c2nc(N3CCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: LDIBYHVHPKHRLT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 2.7, HBA 5, HBD 2, PSA 74.07, QED 0.76
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: XHISSIJKGVHSNQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.51, ALogP 3.48, HBA 5, HBD 2, PSA 74.07, QED 0.73
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: NUKQFQCRMMSKDE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.54, ALogP 3.87, HBA 5, HBD 2, PSA 74.07, QED 0.71
Compound (SMILES): CC1CCN(c2nc3[nH]nc(N)c3c3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: LFMDMGSQINGLBB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 376.51, ALogP 3.33, HBA 5, HBD 2, PSA 74.07, QED 0.73
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1cccc(C(C)(C)C)c1
InChIKey: WYHPJJBMQPXVMG-AYOQOUSVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 331.5, ALogP 5.53, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(C(C)(C)C)cc1
InChIKey: NYAAVALHCMHJEL-AYOQOUSVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.5, ALogP 5.53, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1cccc(-c2ccccc2)c1
InChIKey: HMVLUWSEBMKRRF-VOQZNFBZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.49, ALogP 5.9, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(-c2ccccc2)cc1
InChIKey: ZWJNAMKJCNTTPC-VOQZNFBZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.49, ALogP 5.9, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1cccc(Cl)c1
InChIKey: ZJBABWPUQUKCOM-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 309.84, ALogP 4.89, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(Cl)cc1
InChIKey: PWGMGXOCMBFCFO-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as menthol-induced calcium elevation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.84, ALogP 4.89, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: MYNWRKZLIIDPBU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.57, ALogP 7.58, HBA 3, HBD 0, PSA 47.03, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: NTXMYMGYFCGBAL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 517.57, ALogP 7.58, HBA 3, HBD 0, PSA 47.03, QED 0.24
Compound (SMILES): CCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: DRNWBBRZORIYEI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 455.5, ALogP 6.55, HBA 3, HBD 0, PSA 47.03, QED 0.35
Compound (SMILES): CCCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: DPAWQSUVLANLRD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha ligand binding domain
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 469.53, ALogP 6.94, HBA 3, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(C)NC(C=CC(=O)OC)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: NFZXRMVDNPOQBF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 444.44, ALogP 2.67, HBA 9, HBD 1, PSA 134.07, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(C)NC(/C=C/c2ccc([N+](=O)[O-])cc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: MXJMATJSMGCGHX-SDNWHVSQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 2055 nM (pChEMBL 5.690000057220459)
Descriptors: MW 507.5, ALogP 4.56, HBA 9, HBD 1, PSA 150.91, QED 0.29
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(OC)c(OC)c2)C1c1cccc([N+](=O)[O-])c1
InChIKey: CPAWZCWMOPXPAA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 482.49, ALogP 3.76, HBA 9, HBD 1, PSA 126.23, QED 0.34
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(OC)cc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: WGBGXHMGSAULRA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.46, ALogP 3.75, HBA 8, HBD 1, PSA 117, QED 0.38
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(c(=O)c2c1O)C(C=C(C)C)Oc1cc(O)c(O)cc1-3
InChIKey: MOPJKKUUKHCZPG-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.58, ALogP 6.7, HBA 7, HBD 4, PSA 120.36, QED 0.23