lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: VHFHPTQONJZYTK-PUFAWVJESA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of purified human steroid sulfatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.54, ALogP 4.54, HBA 5, HBD 1, PSA 81.7, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: GOZPPZIYUYYOIF-VXNCWWDNSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of purified human steroid sulfatase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 298.38, ALogP 3.65, HBA 3, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)CN)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: VNGSUROSJQBWGY-WWNBULGVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of purified human steroid sulfatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.42, ALogP 2.98, HBA 4, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(CC(=O)NCc3cccnc3)C[C@@H]12
InChIKey: SEFSTFXIUCRDPX-NLKBFCFFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibitory activity against 17 beta hydroxysteroid dehydrogenase type 1 in T47D cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 448.56, ALogP 4.15, HBA 5, HBD 2, PSA 88.52, QED 0.72
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CC(=O)NCc1cccnc1)C2=O
InChIKey: BTPQVHAQGIEPTN-RFUAPGDKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibitory activity against 17 beta hydroxysteroid dehydrogenase type 1 in T47D cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 418.54, ALogP 4.15, HBA 4, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(CC(=O)NCc3cccnc3)C[C@@H]12
InChIKey: NUVJNTKMOQNMCM-XOEFGLIMSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibitory activity against 17 beta hydroxysteroid dehydrogenase type 1 in T47D cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.59, ALogP 4.71, HBA 4, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=N/O)C2=O
InChIKey: IRFSYLYJKJQLIR-GDSFRMMZSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]estrone
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 299.37, ALogP 3.26, HBA 4, HBD 2, PSA 69.89, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@](C)(O)C[C@@H]12
InChIKey: CVIOHNAZKLZDHS-NADOGSGZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 300.44, ALogP 3.57, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(C#N)C2=O
InChIKey: JAXVIQXWTUSFHR-AURSYFNPSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]estrone
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 3.57, HBA 3, HBD 1, PSA 61.09, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(C(=O)NCc1cccnc1)[C@@H]2O
InChIKey: JLDAJRITWUSQME-JEPFLTFQSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta HSD1 in T47D cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 406.53, ALogP 3.55, HBA 4, HBD 3, PSA 82.45, QED 0.73
Compound (SMILES): CC(NC(=O)C1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O)c1ccccc1
InChIKey: NLFQZGZNWSXJNG-JJXBFBDMSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta HSD1 in T47D cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 419.57, ALogP 4.71, HBA 3, HBD 3, PSA 69.56, QED 0.67
Compound (SMILES): CCOC(=O)CC1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIKey: SRWMNPAYNHYCEU-LRHWGCDKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta HSD1 in T47D cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.46, ALogP 4, HBA 4, HBD 1, PSA 63.6, QED 0.83
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4/C(=N\O)C[C@H]3[C@@H]1CC/C2=N\O
InChIKey: UQBYTPRRBPDSFY-UYUXTSPESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta HSD1 in T47D cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 314.38, ALogP 3.71, HBA 5, HBD 3, PSA 85.41, QED 0.5
Compound (SMILES): CCOC[C@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIKey: UOFWRCJSMZKWLE-SFWRJULSSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta HSD1 in T47D cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 328.45, ALogP 4.08, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(Cc5nnn[nH]5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: AUWCMZFWBXHQIK-WWNBULGVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against steroid sulfatase (STS)
Measurement: Ki = 72700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 336.44, ALogP 3.22, HBA 4, HBD 1, PSA 71.53, QED 0.91
Compound (SMILES): CC/C=C/c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: ANAMDWGJXBYJEB-GKFBDWMJSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 326.48, ALogP 5.03, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): CC(=O)Nc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: OTXRCAQCQCRBNZ-BKRJIHRRSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 329.44, ALogP 3.57, HBA 3, HBD 3, PSA 69.56, QED 0.69
Compound (SMILES): CSP(=O)(O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: SBJMSRGJIXBEKA-VXNCWWDNSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Tested for inhibition of estrone sulfatase in placental microsomal preparation (100000 g pellet) using substrate concentration of 20 uM
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 380.45, ALogP 4.95, HBA 4, HBD 1, PSA 63.6, QED 0.75
Compound (SMILES): CCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: SECCYJNZKZGVKF-AANPDWTMSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone-sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 328.5, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: WKHRJYRDYDDUFZ-WJGLBBAVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Compound was tested for its ability to inhibit human embryonal kidney cell derived steroid sulfatase activity in transforming [3H]E1S (estrone sulfate) to E1
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 441.59, ALogP 4.1, HBA 4, HBD 2, PSA 89.62, QED 0.75
Compound (SMILES): CCOc1cc2c(cc1O)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: CBJHVMQFLMDNFG-XRTCRYGSSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.42, ALogP 3.65, HBA 4, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CCCF)[C@@H]2O
InChIKey: PCIVLNOLAXUCQR-XCRSBDITSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Compound was tested for the inhibition of 17-beta-hydroxysteroid dehydrogenase type 1(17-beta-HSD type 1)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 332.46, ALogP 4.59, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): Cc1c2c(c(C)c3c1[nH]c1ccccc13)CN(C(=O)NCCCCCCNC(=O)C[C@]1(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]31C)C=C2
InChIKey: FAHMRLJXLBSGRO-UTKKKGMLSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibitory activity against topoisomerase II determined in catenation inhibition assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 702.94, ALogP 8.49, HBA 4, HBD 5, PSA 117.69, QED 0.11
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccccc1
InChIKey: VSIMDGDJOGYVHX-URYYLNOGSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity of JEG-3 cells
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 348.49, ALogP 5.14, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: OMZSNIQSXZEIKB-ZHIYBZGJSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 10 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.38, ALogP 3.52, HBA 4, HBD 2, PSA 83.6, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(C(=O)O)ccc4[C@H]3CC[C@]12C
InChIKey: XDFFJSAVOUJVAR-OCWLBIEKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type-1 human steroid 5-alpha-reductase
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.53, ALogP 4.77, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1cccc2ccccc12
InChIKey: OOWFOSWUCIMXNB-MJXUZWQSSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity of JEG-3 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.57, ALogP 6.38, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): C[C@]12CC[C@@H]3c4cccc(F)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: AZXHPFWLOVYBJW-YVEZLPLXSA-N
Target: Estrogen sulfotransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q95MF8
Assay: Compound was tested for inhibition of porcine endometrial estrogen sulfotransferase
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 274.38, ALogP 4.04, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC#N)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: OIOQBNDENVAFEU-VXNCWWDNSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of purified human steroid sulfatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.38, ALogP 3.97, HBA 3, HBD 0, PSA 50.09, QED 0.74
Compound (SMILES): CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KDPQTPZDVJHMET-XSYGEPLQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of purified human steroid sulfatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.41, ALogP 4.04, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(C(F)(F)S(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: CGICPVYDWUKRBZ-CBZIJGRNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic isozyme CA I
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 383.46, ALogP 3.45, HBA 3, HBD 1, PSA 77.23, QED 0.85
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1CCC2=O
InChIKey: JOVYPIGRPWIXHQ-ONUSSAAZSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta HSD1 in T47D cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 284.36, ALogP 3.46, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](O)C[C@@H]12
InChIKey: ANLWAPBYEPMHIU-QKDSSNGWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 286.42, ALogP 3.18, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CC(=O)NCC1CCCO1)C2=O
InChIKey: XZCNEAJZTOZWJU-DULHUGIDSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta HSD1 in T47D cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 411.54, ALogP 3.73, HBA 4, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: KGBNWZKPVRGBBX-ZBVAKXHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 496.82, ALogP 9.27, HBA 2, HBD 2, PSA 40.46, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=N)S)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: WOXNRHNLZTWCOY-JEWRLFTDSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of purified human steroid sulfatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.47, ALogP 4.36, HBA 3, HBD 2, PSA 50.15, QED 0.46
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Br)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: SORISAYAZBCIQH-XSSYPUMDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 351.28, ALogP 4.37, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCNc3ccc([N+](=O)[O-])cn3)CC[C@@H]12
InChIKey: KYMJWJCKOMPUHJ-XRKIENNPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.58, ALogP 4.92, HBA 6, HBD 2, PSA 89.32, QED 0.35
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(CS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: UJWKPALRJBMWQO-VXNCWWDNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic isozyme CA I
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 347.48, ALogP 2.9, HBA 3, HBD 1, PSA 77.23, QED 0.89
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccc(Cl)c(Cl)c1
InChIKey: INENAPRMWVFCIT-XIKCKBGFSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 431.4, ALogP 6.53, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): Cc1c(/C=N/N=C2\CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cnn1C
InChIKey: YXWCFPYLJKIHKI-PGHNCEQOSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 390.53, ALogP 4.77, HBA 5, HBD 1, PSA 62.77, QED 0.59
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCOC[C@H]5OC(n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: YSCDPJNHIZWUGF-QUVPMFIZSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Bos taurus
UniProt: P19217
Assay: Inhibition of bovine estrogen sulfotransferase by the compound
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 622.68, ALogP 2.85, HBA 13, HBD 3, PSA 197.98, QED 0.18
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCOC[C@H]5OC(n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: QQMPOYLLOUYLOG-LJFWSXSISA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Bos taurus
UniProt: P19217
Assay: Inhibition of bovine estrogen sulfotransferase by the compound
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 608.65, ALogP 2.46, HBA 13, HBD 3, PSA 197.98, QED 0.19
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(C(F)(F)S(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: IKLVUTOSCNVJLV-CBZIJGRNSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Competitive inhibitory activity against steroid sulfatase (STS)
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 384.44, ALogP 4.05, HBA 3, HBD 1, PSA 71.44, QED 0.78
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: QZIGLSSUDXBTLJ-ZBRFXRBCSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicle from MRP1-expressing HeLa cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.45, ALogP 3.09, HBA 4, HBD 2, PSA 83.83, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O[P@](C)(=O)S)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: OPFKWSWJXPDBJS-KCESOSKLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 364.45, ALogP 5.24, HBA 3, HBD 1, PSA 43.37, QED 0.58
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C\c1ccncc1)[C@@H]2O
InChIKey: SOWVSBMETYFGLF-XSKIZVDTSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta HSD1 in T47D cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 361.49, ALogP 4.7, HBA 3, HBD 2, PSA 53.35, QED 0.77
Compound (SMILES): CNC(=O)CC1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIKey: VGAXMSUTCOBBFZ-UUYXJCFFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta HSD1 in T47D cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.45, ALogP 3.18, HBA 3, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): C=Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: BFKMKTXWLSOMEF-SSGANFLRSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 298.43, ALogP 4.25, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CCCCCCCCCCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: CARVNMJJLXTUIH-ZNOUKXQUSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity of JEG-3 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 440.71, ALogP 8.29, HBA 2, HBD 2, PSA 40.46, QED 0.34
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](Sc4ccc(/C=C/C(=O)O)cc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: YIZXBSNGLJKBHP-CWNSALFVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 450.6, ALogP 5.48, HBA 4, HBD 3, PSA 77.76, QED 0.54
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(N)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: IKCTUWXRVVKQKM-JEWRLFTDSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of purified human steroid sulfatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.4, ALogP 3.57, HBA 3, HBD 1, PSA 69.39, QED 0.86
Compound (SMILES): CN(C)CCOc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1
InChIKey: VBPPJMXMMHJPDP-JZFZMOLRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Estrogen receptor expressed in human Ishikawa cells assessed as inhibition of estradiol-induced increase in alkaline phosphatase after 3 days by spectrophotometry
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 435.61, ALogP 4.94, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(C(=O)O)c(C(=O)O)cc4[C@H]3CC[C@]12C)C(C)C
InChIKey: QKAZREREAMYSNI-JBWZMHJWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition against Steroid 5-alpha-reductase of benign hyperplastic human prostatic tissue expressed as apparent inhibition constant
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.6, ALogP 5.2, HBA 3, HBD 2, PSA 94.91, QED 0.64
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCCS[C@@H]1C(=O)c2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: QGAMWWULGQRYLA-XBYJKWJISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 571.87, ALogP 7.73, HBA 5, HBD 2, PSA 77.84, QED 0.21
Compound (SMILES): CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](n2cc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)nn2)[C@H]1NC(C)=O.N=C(N)NCCC[C@H](N)C(=O)O
InChIKey: PDHUETRPWCOVRD-UQPILRTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A nuraminidase N1
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 606.76, ALogP 4.76, HBA 8, HBD 4, PSA 146.8, QED 0.34
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: HKUKRSLIEVXDMS-APDHKMKFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.48, ALogP 5.33, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)CCC3=O)CC[C@@H]12
InChIKey: CJHWFIUASFBCKN-ZRJUGLEFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 3689.8 nM (pChEMBL 5.429999828338623)
Descriptors: MW 466.67, ALogP 5.22, HBA 4, HBD 1, PSA 58.64, QED 0.4
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl
InChIKey: MHNSPTUQQIYJOT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: MKMAMQPDRUXVSS-DYWKTHLTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 by displacing the radioligand [3H]DAMGO from guinea pig brain membrane
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CNCC(c1ccc(OC)cc1)C1(O)CCCCC1.Cl
InChIKey: HWPAFKGYJZARRM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 263.38, ALogP 2.69, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIKey: PAYNQYXOKJDXAV-ZHIWTBQHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor (unknown origin) by competitive binding assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.55, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.32
Compound (SMILES): N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: GSQYAWMREAXBHF-UOYQFSTFSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 177.2, ALogP -2.59, HBA 5, HBD 5, PSA 106.94, QED 0.3
Compound (SMILES): [3H]C([3H])([3H])C([3H])([3H])Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CC([3H])([3H])C([3H])([3H])[3H])c1=O
InChIKey: AJBBEYXFRYFVNM-XEMFKVMZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor
Measurement: Kd = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 486.53, ALogP 3.26, HBA 8, HBD 2, PSA 134.8, QED 0.37
Compound (SMILES): C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(C)c(F)c1.Cl
InChIKey: BMXALUHUEGRRCH-JIDHJSLPSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.05, ALogP 7.52, HBA 4, HBD 0, PSA 25.36, QED 0.31
Compound (SMILES): Br.COc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: UXENCGOPJHTEEV-NCBCLDNOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity by its ability to displace [3H]DAMGO from mu receptor in homogenates of guinea pig brain
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.48, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): Cl.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: ACVFJYKNBOHIMH-DPFKZJTMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for DA2 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.5, ALogP 1.41, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@H]1C
InChIKey: IWTSXJNGTTXMFK-DLKZTDGISA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro effective concentration towards human motilin receptor
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 697.95, ALogP 5.2, HBA 11, HBD 2, PSA 125.38, QED 0.33
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: BSAJMNPXQBCFBF-XPWFQUROSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1)
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 918.34, ALogP -2.91, HBA 25, HBD 11, PSA 468.4, QED 0.05
Compound (SMILES): C[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)c1cc([125I])c(N=[N+]=[N-])cc1O)c1cccc(C(=O)O)c1
InChIKey: IHFUJPDKHJTHGQ-DQPKGEOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Binding affinity to GABA-B receptor (unknown origin)
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 659.42, ALogP 4.52, HBA 7, HBD 6, PSA 204.95, QED 0.04
Compound (SMILES): CN(C)[C@@H]1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1
InChIKey: GKWHICIUSVVNGX-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C (unknown origin) assessed as inhibition constant
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 351.43, ALogP 3.98, HBA 2, HBD 2, PSA 48.13, QED 0.75
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2)C(=O)O
InChIKey: QDIIRLCSVINDSC-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 296.33, ALogP 2, HBA 3, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccc(N)c([125I])c1
InChIKey: YMNQSYWYYQDKJU-FBVTZSEWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The equilibrium binding constant to guinea pig cerebral cortex membranes was measured
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 698.6, ALogP 5.41, HBA 5, HBD 5, PSA 146.54, QED 0.14
Compound (SMILES): COc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(Oc3ccccc3OC)c(OC[C@H](O)CO)n2)cc1
InChIKey: DRIHNVYRUGBDHI-JOCHJYFZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at human ETB receptor expressed in CHO cells in presence of ET1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 609.7, ALogP 4.78, HBA 10, HBD 3, PSA 149.33, QED 0.2
Compound (SMILES): [3H]C([3H])(N1CCC(C(=O)c2ccc(F)cc2)CC1)C([3H])([3H])n1c(=O)[nH]c2ccccc2c1=O
InChIKey: FPCCSQOGAWCVBH-PSQIVULCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in human A549 cells
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): [3H]C([3H])([3H])NCCC(Oc1ccccc1OC)c1ccccc1
InChIKey: ITJNARMNRKSWTA-RLXJOQACSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET D473A mutant expressed in african green monkey COS1 cells
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 271.36, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): [3H]c1cc2c(cc1OC[C@@H]1CNCC[C@H]1c1ccc(F)cc1)OCO2
InChIKey: AHOUBRCZNHFOSL-RXMHWKDRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ccc(C(F)(F)F)cc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: JOSMPBVYYKRYLG-OLZOCXBDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.38, ALogP 3.2, HBA 4, HBD 1, PSA 64.59, QED 0.86
Compound (SMILES): COc1ccc2c(c1)N(c1ccccc1F)C(=O)[C@@]2(CCC(=O)[O-])NC(=O)c1cc2ccccc2cn1.[Na+]
InChIKey: DPPSUKHKHUMCCO-JCOPYZAKSA-M
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at GLP-1R (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 499.5, ALogP 4.55, HBA 5, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccncc2)CC1
InChIKey: WXDHQWPQLKGANZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.53, ALogP 1.1, HBA 8, HBD 1, PSA 108.39, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1)CCC2
InChIKey: DVYASSBBADJRAS-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5aR1 in human neutrophils assessed as inhibition of 0.1 nM recombinant human C5a-induced intracellular calcium release
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.63, ALogP 6.54, HBA 3, HBD 0, PSA 32.78, QED 0.4
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O
InChIKey: BNYDDAAZMBUFRG-ZDUSSCGKSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 415.19, ALogP 3.26, HBA 4, HBD 3, PSA 101.65, QED 0.63
Compound (SMILES): c1cc2c3c(c1)[C@H]1CCC[C@H]1N3CCNC2
InChIKey: XOSKJKGKWRIMGV-DGCLKSJQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor assessed as stimulation of Ca2+ mobilization
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 214.31, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CC[C@H]2NC(=O)Nc1cccc2cnccc12
InChIKey: VPSCJCQPUGKRNC-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]A-778317 from human TRPV1 expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 359.47, ALogP 5.34, HBA 2, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1
InChIKey: FJHHZXWJVIEFGJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.44, ALogP 2.71, HBA 9, HBD 1, PSA 132.99, QED 0.5
Compound (SMILES): C[C@H](N/C(=N/C#N)Nc1cccc2ncccc12)c1ccccc1
InChIKey: PQYCRDPLPKGSME-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 315.38, ALogP 3.83, HBA 3, HBD 2, PSA 73.1, QED 0.44
Compound (SMILES): Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl
InChIKey: GMVNBKZQJFRFAR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human THP1 cells assessed as reduction in BzATP-induced IL-1beta levels preincubated for 30 mins followed by BzATP addition measured after 30 mins by ELISA
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 413.27, ALogP 4.77, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4C)oc3C)cc2)nc1
InChIKey: IXDVRRPNWPOPGV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.55, ALogP 4.66, HBA 7, HBD 1, PSA 107.73, QED 0.38
Compound (SMILES): CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: YEQJVHQCUDMXFG-FHZYATBESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to muscarinic M2 receptor
Measurement: Ki = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 482.56, ALogP 2.51, HBA 6, HBD 4, PSA 138.43, QED 0.33
Compound (SMILES): NC(=O)C1CN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1CC(=O)Nc1c(Cl)cc(N)cc1Cl
InChIKey: IWMYIWLIESDFRZ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Affinity Biochemical interaction: (inhibition of [3H]nitrobenzylthioinosine binding to SLC29A1 in membranes) EUB0002560a SLC29A1
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 604.53, ALogP 5.27, HBA 5, HBD 3, PSA 104.69, QED 0.2
Compound (SMILES): CCNC(=O)Oc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: PICZSNSCGRFHTC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 395.5, ALogP 3.12, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCCNC(=O)Oc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: RCHNWNONXBVBRJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 409.53, ALogP 3.51, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(C)NC(=O)Oc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VEDNYBRZFUMIPL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 409.53, ALogP 3.51, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VICLNIKHOVPNED-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.5, ALogP 3.07, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CCCCNC(=O)Oc1cccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: DBHBDHZSFNXCAV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 423.56, ALogP 3.9, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CC(C)NC(=O)Oc1cccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: VNRAANSZUZZDQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 409.53, ALogP 3.51, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CCNC(=O)Oc1cccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: JGJCTTZJTMDYQZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 395.5, ALogP 3.12, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CN(C)C(=O)Oc1cccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: OFDFUWNLVWQILT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 395.5, ALogP 3.07, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CCCCNC(=O)Oc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KRNOYPANFWHSGX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 409.53, ALogP 3.46, HBA 4, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): CCCNC(=O)Oc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: NASCTMKWNGBKTM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 395.5, ALogP 3.07, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): CC(C)NC(=O)Oc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: DLDSJXMOIAHUQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 395.5, ALogP 3.07, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CCNC(=O)Oc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VJBCCMPQUXMJAW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 381.48, ALogP 2.68, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CCCCNC(=O)Oc1cccc(CC(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: XJMLVTCXHHVNIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 3.46, HBA 4, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): CC(C)NC(=O)Oc1cccc(CC(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: BJNVNXAPSZVNOR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.5, ALogP 3.07, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CCNC(=O)Oc1cccc(CC(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: CEHDTVYYGVUUHH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 381.48, ALogP 2.68, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CN(C)C(=O)Oc1cccc(CC(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: VFFXVSIUJKVLQP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 381.48, ALogP 2.63, HBA 4, HBD 0, PSA 53.09, QED 0.8
Compound (SMILES): CN(C)CCC(=O)NN1c2ccccc2Sc2cc(Cl)ccc21
InChIKey: OGSIAWJVXJZZOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.87, ALogP 3.93, HBA 4, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CN1CCN(CC(=O)NN2c3ccccc3Sc3cc(Cl)ccc32)CC1
InChIKey: CSEGGUSEIOAOHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.92, ALogP 3.22, HBA 5, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): CC(=O)NN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: FYLMQXBBLMJFGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.78, ALogP 3.99, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): NN1c2ccccc2Sc2ccccc21
InChIKey: NHEQIMHXBMAEIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.29, ALogP 3.16, HBA 3, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): CC(=O)n1c2ccccc2sc2cccc(Cl)c2n1C(C)=O
InChIKey: WXINTIBNCAQMMV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.81, ALogP 4.76, HBA 5, HBD 0, PSA 44, QED 0.6
Compound (SMILES): C[C@]12CCC=C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: RJWNCDOWHNLVPF-HKQXQEGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 272.43, ALogP 4.76, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): C[C@]12CCC=C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: YPWLKPQPRGJOML-KYQPOWKGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 274.45, ALogP 4.56, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): C[C@]12CC[C@H]3O[C@H]3[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ALHYGULCJHAJFX-CWBKUMBBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 288.43, ALogP 3.98, HBA 2, HBD 0, PSA 29.6, QED 0.63
Compound (SMILES): C[C@]12CC[C@H]3O[C@H]3[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: KZPYFZKJJONAHZ-JGRZZSDMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 290.45, ALogP 3.77, HBA 2, HBD 1, PSA 32.76, QED 0.69
Compound (SMILES): C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MNOAOFLIFDRILH-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental microsome Cytochrome P450 19A1
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 272.43, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: UGCIHWZOIVCJGP-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes determined by radiometric assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.74