lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCCC[C@@H]2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: BORBUAZHNAHASZ-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 593.8, ALogP 5.53, HBA 6, HBD 3, PSA 118.36, QED 0.24
Compound (SMILES): CCSc1nc2cc(S(=O)(=O)NCCN3CCOCC3)ccc2n1Cc1ccccc1
InChIKey: NUFDILINGFHLRT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.63, ALogP 2.81, HBA 7, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): C=CCC(=O)Nc1ccc(C(=O)Nc2nccs2)nc1
InChIKey: OEVRFVCVSAQTSK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against Saccharomyces cerevisiae methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.33, ALogP 2.31, HBA 5, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(C)(=O)=O
InChIKey: YRBSHYLIBVCREO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.52, ALogP 2.06, HBA 6, HBD 0, PSA 82.23, QED 0.69
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: VLQSBTGRKZOYFJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 501.62, ALogP 2.85, HBA 8, HBD 0, PSA 100.05, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)c2ccccc2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: CTDYJNLBKUGFHI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 587.75, ALogP 5.65, HBA 6, HBD 3, PSA 118.36, QED 0.21
Compound (SMILES): CCSc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: UPMTYXUYXQKUSJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.58, ALogP 4.81, HBA 5, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): O=C(Nc1nccs1)c1cc(Cl)ccn1
InChIKey: ZFNFLIUSQCZBFO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against Saccharomyces cerevisiae methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.69, ALogP 2.44, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): COc1ccnc(C(=O)Nc2nccs2)c1
InChIKey: XZFULFPDMOLHGZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against Saccharomyces cerevisiae methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.27, ALogP 1.8, HBA 5, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): CCCN(CCC)[C@H]1COc2c(cccc2-c2c(OC)cccc2OC)C1
InChIKey: DVEUPIAVYAIYIM-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 369.51, ALogP 4.8, HBA 4, HBD 0, PSA 30.93, QED 0.67
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1OC[C@H](N(C)C)C2
InChIKey: KDVINCOUYWJUMK-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 313.4, ALogP 3.24, HBA 4, HBD 0, PSA 30.93, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: NKBSCZIQSOVWKJ-WDJPJFJCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 595.51, ALogP 3.09, HBA 7, HBD 4, PSA 142.03, QED 0.26
Compound (SMILES): CCOc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccsc1
InChIKey: QRFRIAZRKYHWFQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.54, ALogP 4.16, HBA 6, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: HFVMFXRCNFZKMJ-ZEQRLZLVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 536.61, ALogP 3.26, HBA 6, HBD 3, PSA 161.5, QED 0.28
Compound (SMILES): O=C([O-])c1c(F)c(F)cc(F)c1F.[Na+]
InChIKey: ZESSIGXSSUUGNU-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human cytosolic Carbonic anhydrase II
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 194.08, ALogP 1.94, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCCCOS(N)(=O)=O
InChIKey: ZTCHMZGWTCOWRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against cytosolic human carbonic anhydrase II
Measurement: Ki = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 360.5, ALogP 1.33, HBA 6, HBD 2, PSA 138.78, QED 0.42
Compound (SMILES): O=C(NCc1ccc(-c2cccs2)s1)[C@H]1CCC[C@@H]1NCc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIKey: AYQCRJUBTVQWFC-ZCYQVOJMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 540.68, ALogP 7.74, HBA 4, HBD 2, PSA 41.13, QED 0.24
Compound (SMILES): CCCNC(=O)c1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1
InChIKey: BQCNOPZLUIHOQR-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 418.49, ALogP 4.05, HBA 5, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): Cc1cccc(C)c1-c1ccc2c(c1)C[C@H](N(C)C)CO2
InChIKey: KAYUUHCTJPOMGU-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity for rat serotonin 5-HT7 receptor expressed in Sf9 cells using [3H]5-HT radioligand
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 281.4, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCCCc1ccc(C(=O)Nc2nccs2)nc1
InChIKey: YRXKEFROZQCIOA-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.35, ALogP 3.13, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)CCC(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: QRFVHZHVEXDKHB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 539.7, ALogP 4.5, HBA 6, HBD 3, PSA 118.36, QED 0.27
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCCN1CCOCC1)n2Cc1ccccc1
InChIKey: HONLKSCJALNEPV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 540.69, ALogP 4.13, HBA 7, HBD 1, PSA 76.46, QED 0.31
Compound (SMILES): CN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: SVRYYFVIVJUSCV-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 573.64, ALogP 4.71, HBA 4, HBD 2, PSA 109.57, QED 0.41
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCCCCCCCOS(N)(=O)=O
InChIKey: HZFWMHWDIQYXCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against cytosolic human carbonic anhydrase II
Measurement: Ki = 563 nM (pChEMBL 6.25)
Descriptors: MW 416.61, ALogP 2.89, HBA 6, HBD 2, PSA 138.78, QED 0.31
Compound (SMILES): CCN(CC)C(=O)c1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1
InChIKey: NBWCLRVVIODTDE-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 432.52, ALogP 4.39, HBA 5, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): CC(C)=CCc1ccc(C(=O)Nc2nccs2)nc1
InChIKey: GIYJPSACEPPWQE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against Saccharomyces cerevisiae methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.36, ALogP 3.3, HBA 4, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): COc1ccc(C(C)=O)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: MEOSEAYZHVITJF-OUIFVKKZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 558.65, ALogP 2.53, HBA 8, HBD 4, PSA 159.1, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(C)no2)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: STDJONDOUCKJSO-OUIFVKKZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 598.68, ALogP 2.69, HBA 10, HBD 4, PSA 180.95, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2nccs2)nc1
InChIKey: HPQJWEIRZZNJEX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against Saccharomyces cerevisiae methionine aminopeptidase 1
Measurement: IC50 = 62860 nM (pChEMBL 4.199999809265137)
Descriptors: MW 320.37, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: ZRVISOBUJANNIH-ZEQRLZLVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 575.61, ALogP 4.25, HBA 5, HBD 3, PSA 127.59, QED 0.35
Compound (SMILES): CC(COS(N)(=O)=O)COS(N)(=O)=O
InChIKey: IUDLFTSIYDSEAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against membrane bound tumor associated human carbonic anhydrase IX
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 248.28, ALogP -1.94, HBA 6, HBD 2, PSA 138.78, QED 0.56
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCCO)n2Cc1ccccc1
InChIKey: NVAXIOIIKLRLRD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 471.58, ALogP 3.79, HBA 6, HBD 2, PSA 84.22, QED 0.36
Compound (SMILES): CCOc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1CCN1CCOCC1
InChIKey: CGYRDDYPDIHVAU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.55, ALogP 2.38, HBA 7, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: HNENYCYVYIYIHV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 344.46, ALogP 5.61, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3C(F)(F)F)cc2)cc1
InChIKey: DDZOIYQDBHLKQX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.43, ALogP 6.32, HBA 2, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): O=C(Nc1nccs1)c1cc(NCc2ccccc2)ccn1
InChIKey: KURYNQSXRPNGEU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against Saccharomyces cerevisiae methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.38, ALogP 3.4, HBA 5, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): O=C(NCc1ccc(-c2cccs2)s1)[C@H]1CCC[C@@H]1NCc1ccc(-c2ccccc2)cc1
InChIKey: APNNOVMOGIMLMP-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.68, ALogP 6.72, HBA 4, HBD 2, PSA 41.13, QED 0.3
Compound (SMILES): CN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: KHYNGGVKOMNOKG-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 589.64, ALogP 4.59, HBA 5, HBD 2, PSA 118.8, QED 0.38
Compound (SMILES): NS(=O)(=O)OCc1ccc(COS(N)(=O)=O)cc1
InChIKey: YOXOVPXRAUISQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against cytosolic human carbonic anhydrase II
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 296.33, ALogP -0.87, HBA 6, HBD 2, PSA 138.78, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(OS(N)(=O)=O)c(OS(N)(=O)=O)c1
InChIKey: NRVQBQRMJRRVGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against cytosolic human carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.38, ALogP 0.15, HBA 6, HBD 2, PSA 138.78, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3Cl)cc2)cc1
InChIKey: QCRWGKKDPMVPSS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 364.88, ALogP 5.95, HBA 2, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3[N+](=O)[O-])cc2)cc1
InChIKey: JUGCXFPSHBSZOQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.43, ALogP 5.21, HBA 4, HBD 1, PSA 85.13, QED 0.5
Compound (SMILES): CN(Cc1ccc(-c2cccs2)s1)C(=O)[C@H]1CCC[C@@H]1N(C)Cc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIKey: CTXVHHMARSUXEN-BDYUSTAISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 568.73, ALogP 8.42, HBA 4, HBD 0, PSA 23.55, QED 0.21
Compound (SMILES): CCOC(=O)CSc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: NBNPQODMHXVLAD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 513.62, ALogP 4.36, HBA 7, HBD 1, PSA 90.29, QED 0.25
Compound (SMILES): O=C(Nc1nccs1)c1ncccc1OCc1ccccc1
InChIKey: ZZDZUXFMVLMMFY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against Saccharomyces cerevisiae methionine aminopeptidase 1
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 311.37, ALogP 3.37, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: ZYIALAHJOPUCMQ-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 521.64, ALogP 3.36, HBA 5, HBD 3, PSA 127.59, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ccccn3)cc2)cc1
InChIKey: JWPYMHAYISNKIC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 330.43, ALogP 5.3, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): Cc1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: IQQASFYBEIICSP-UIOOFZCWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 486.71, ALogP 7.03, HBA 4, HBD 2, PSA 41.13, QED 0.28
Compound (SMILES): COc1ccc(I)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: LPQLYZKOKVZVSN-WDJPJFJCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 642.51, ALogP 2.94, HBA 7, HBD 4, PSA 142.03, QED 0.23
Compound (SMILES): Cc1ccc(OS(N)(=O)=O)c(OS(N)(=O)=O)c1
InChIKey: CNFRZIMRIPRJCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against cytosolic human carbonic anhydrase II
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 282.3, ALogP -0.84, HBA 6, HBD 2, PSA 138.78, QED 0.74
Compound (SMILES): NS(=O)(=O)OCCCCCCOS(N)(=O)=O
InChIKey: AEARVEODHXFSKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against cytosolic human carbonic anhydrase II
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 276.34, ALogP -1.01, HBA 6, HBD 2, PSA 138.78, QED 0.52
Compound (SMILES): NS(=O)(=O)Oc1cccc(OS(N)(=O)=O)c1
InChIKey: NORJAZQSJATXMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against cytosolic human carbonic anhydrase II
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 268.27, ALogP -1.15, HBA 6, HBD 2, PSA 138.78, QED 0.71
Compound (SMILES): CCSc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1CCc1ccccc1
InChIKey: LRZQKWWAAUIYDH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.61, ALogP 5.01, HBA 5, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): O=C(Nc1nccs1)c1cccc(C(=O)Nc2nccs2)n1
InChIKey: BKEQWYWAROACFC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against Saccharomyces cerevisiae methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 2.5, HBA 7, HBD 2, PSA 96.87, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: RJHCQBJFRPKNDM-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 550.77, ALogP 6.12, HBA 6, HBD 2, PSA 75.27, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: YPJIQJAGUXQAHW-KYJUHHDHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 567.71, ALogP 5.02, HBA 4, HBD 3, PSA 118.36, QED 0.26
Compound (SMILES): Cc1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: BBCFCEFDVJGVDN-CONSDPRKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 581.74, ALogP 5.33, HBA 4, HBD 3, PSA 118.36, QED 0.25
Compound (SMILES): COc1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: KGCWACVIVMZSMX-KYJUHHDHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 597.74, ALogP 5.03, HBA 5, HBD 3, PSA 127.59, QED 0.24
Compound (SMILES): CC(=O)[O-].[Na+]
InChIKey: VMHLLURERBWHNL-UHFFFAOYSA-M
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans Nce103
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 82.03
Compound (SMILES): COc1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)N(C)Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: WGXPYURBBLAZGC-UIOOFZCWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 535.67, ALogP 3.7, HBA 5, HBD 2, PSA 118.8, QED 0.43
Compound (SMILES): COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: COLCPJSXGNKCEG-CUNXSJBXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 582.68, ALogP 3.2, HBA 9, HBD 3, PSA 160.72, QED 0.24
Compound (SMILES): O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: HRXKRNGNAMMEHJ-UHFFFAOYSA-K
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans Nce103
Measurement: Ki = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 258.07
Compound (SMILES): CN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@H]1CCC[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1
InChIKey: OCVYBLDJOQCUHF-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 589.64, ALogP 4.59, HBA 5, HBD 2, PSA 118.8, QED 0.38
Compound (SMILES): NS(=O)(=O)OCCCCCCCOS(N)(=O)=O
InChIKey: GOJJWDOZNKBUSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against cytosolic human carbonic anhydrase II
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 290.36, ALogP -0.62, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): O=C([O-])C(=O)[O-].[Na+].[Na+]
InChIKey: ZNCPFRVNHGOPAG-UHFFFAOYSA-L
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans Nce103
Measurement: Ki = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 134
Compound (SMILES): CCOc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1cccc(Cl)c1
InChIKey: BAQYPRBDEOICOG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 473.96, ALogP 4.75, HBA 5, HBD 1, PSA 73.22, QED 0.4
Compound (SMILES): O=C([O-])c1ccccc1.[Na+]
InChIKey: WXMKPNITSTVMEF-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity against human cytosolic Carbonic anhydrase IV
Measurement: Ki = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 144.1
Compound (SMILES): NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O
InChIKey: IPTXSYCLIWBHBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against cytosolic human carbonic anhydrase II
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 304.39, ALogP -0.23, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3ccccc3C(F)(F)F)cc2)cc1
InChIKey: IWEUIXZFVDDDST-VMPREFPWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 635.71, ALogP 6.04, HBA 4, HBD 3, PSA 118.36, QED 0.21
Compound (SMILES): COc1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: WGXAZPDTCSPECN-DQEYMECFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 502.71, ALogP 6.73, HBA 5, HBD 2, PSA 50.36, QED 0.27
Compound (SMILES): O=C([O-])CC(=O)[O-].[Na+].[Na+]
InChIKey: PRWXGRGLHYDWPS-UHFFFAOYSA-L
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans Nce103
Measurement: Ki = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 148.02
Compound (SMILES): CC(C)c1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: JKVFHZSAKAYSFQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 437.54, ALogP 4.83, HBA 4, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)c(F)c3)ccc2n1Cc1ccccc1
InChIKey: PZGPGPRQBTWBRN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 555.65, ALogP 4.48, HBA 5, HBD 3, PSA 105.12, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(C(F)(F)F)c(F)c3)ccc2n1Cc1ccccc1
InChIKey: MZXPBLWBTLUIJU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 605.66, ALogP 5.36, HBA 5, HBD 3, PSA 105.12, QED 0.22
Compound (SMILES): C[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: UZOOIPXOYYJULJ-BLIZRMSTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4cccc(F)c4)ccc3N2CCC1=O
InChIKey: OONMPAQRNDORMS-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 351.38, ALogP 4.04, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccccc4F)ccc3N2CCC1=O
InChIKey: IDCHZLDLKUOWIX-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 351.38, ALogP 4.04, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: RCPKQVYMRATIOL-HZFILLCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for hamster memapsin 2
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 716.92, ALogP 2.29, HBA 8, HBD 7, PSA 204.06, QED 0.15
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(C(N)=O)cc4)ccc3N2CCC1=O
InChIKey: ADJANSBAFJCXLH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 376.41, ALogP 3, HBA 5, HBD 1, PSA 89.7, QED 0.66
Compound (SMILES): O=C(NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1)Nc1ccccc1F
InChIKey: QSILXMQLPGKEOV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 575.64, ALogP 5.21, HBA 5, HBD 3, PSA 105.12, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc2n1Cc1ccccc1
InChIKey: OGVRFODOCMAXSQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 554.12, ALogP 4.86, HBA 5, HBD 3, PSA 105.12, QED 0.28
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(C(F)(F)F)cc4)ccc3N2CCC1=O
InChIKey: JLCMVXYXFDMELP-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.38, ALogP 4.92, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NC/C=C/CCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: WHCHQGASEMPGEU-IZVUNNRLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 728.93, ALogP 2.45, HBA 8, HBD 7, PSA 204.06, QED 0.14
Compound (SMILES): C[C@@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: CTKCIBJHOHRDAM-BLIZRMSTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.6, ALogP 5.79, HBA 6, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCc1ccncc1)n2Cc1ccccc1
InChIKey: ZXZFOVGNNXUFDR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 518.64, ALogP 5.39, HBA 6, HBD 1, PSA 76.88, QED 0.26
Compound (SMILES): C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: CTKCIBJHOHRDAM-RHLLTPQKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.6, ALogP 5.79, HBA 6, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): Oc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: UMUYUDSQRKTBKA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.32, ALogP 3.46, HBA 5, HBD 1, PSA 71.79, QED 0.61
Compound (SMILES): CC(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: MNMWYOPBAWGAFN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 523.63, ALogP 3.95, HBA 5, HBD 3, PSA 105.12, QED 0.29
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4cccc(C(F)(F)F)c4)ccc3N2CCC1=O
InChIKey: GKHYOAYNVHBUAN-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.38, ALogP 4.92, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: QJAPFAZHNSZLJE-CWURXVSKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Binding affinity for human brain memapsin 1
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 730.95, ALogP 2.68, HBA 8, HBD 7, PSA 204.06, QED 0.15
Compound (SMILES): Cc1ccccc1/N=C(\S)NCCO
InChIKey: VPNXNLLCBVCWKH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 210.3, ALogP 1.49, HBA 2, HBD 3, PSA 44.62, QED 0.4
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCNC(=O)CS)cc1
InChIKey: BTMXKFKUNIPMAH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.44, ALogP 1.31, HBA 4, HBD 3, PSA 61.44, QED 0.5
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccco2)o1
InChIKey: FKFVIVTXKDACMG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 324.38, ALogP 4.71, HBA 5, HBD 0, PSA 69.13, QED 0.42
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCCc1ccccn1)n2Cc1ccccc1
InChIKey: VRFFIPXVNYHNRG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 532.67, ALogP 5.43, HBA 6, HBD 1, PSA 76.88, QED 0.24
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccccc4C(F)(F)F)ccc3N2CCC1=O
InChIKey: DAGWKOLJZZOYTF-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 401.38, ALogP 4.92, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(N)cc4)ccc3N2CCC1=O
InChIKey: YYQRPCCCZOSUKP-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.4, ALogP 3.49, HBA 5, HBD 1, PSA 72.63, QED 0.51
Compound (SMILES): CCNC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: YLGVUOADHWJUEY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 509.61, ALogP 3.56, HBA 5, HBD 3, PSA 105.12, QED 0.3
Compound (SMILES): O=C(NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1)Nc1ccccc1Cl
InChIKey: GCFCORXKMKSJJB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 592.1, ALogP 5.72, HBA 5, HBD 3, PSA 105.12, QED 0.19
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCCc1cccnc1)n2Cc1ccccc1
InChIKey: ZPFRQGYBYZRNLU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 532.67, ALogP 5.43, HBA 6, HBD 1, PSA 76.88, QED 0.24
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(C#N)cc2)c2cncn2C)ccc1C#N
InChIKey: LNNBTFQWNBDZFR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 418.5, ALogP 5.45, HBA 5, HBD 0, PSA 74.63, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: DYPJOPACONFRFB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 537.66, ALogP 4.34, HBA 5, HBD 3, PSA 105.12, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccccc3)ccc2n1Cc1ccccc1
InChIKey: YIUYFBFILWBTCV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 519.67, ALogP 4.2, HBA 5, HBD 3, PSA 105.12, QED 0.31
Compound (SMILES): COc1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1
InChIKey: CKSRZCGNRPLQIL-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.41, ALogP 3.91, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1
InChIKey: BPEDKFQPKCKGGB-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 390.44, ALogP 3.86, HBA 5, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): OCC/N=C(\S)Nc1cc(Cl)cc(Cl)c1
InChIKey: QNVVBTYPIVOFFV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 265.17, ALogP 2.68, HBA 2, HBD 3, PSA 44.62, QED 0.45
Compound (SMILES): CCOc1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1
InChIKey: MISMUHPXQCTXEA-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 377.44, ALogP 4.3, HBA 5, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: ZDTBDVCOJQNUOM-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 449.57, ALogP 5.54, HBA 6, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): C[C@@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: UZOOIPXOYYJULJ-RHLLTPQKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor 2 using tritiated estradiol incubated for 3 hr
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: YEHJVFWSCPFIAC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 4.65, HBA 4, HBD 1, PSA 63.99, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)NCCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: OYCSNPVAHUDHHP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 551.69, ALogP 4.73, HBA 5, HBD 3, PSA 105.12, QED 0.25
Compound (SMILES): CC(C)(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccccc3F)ccc2n1Cc1ccccc1
InChIKey: MRSUWPQFCWJPFL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 537.66, ALogP 4.34, HBA 5, HBD 3, PSA 105.12, QED 0.3
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(F)cc4)ccc3N2CCC1=O
InChIKey: FALGKTJUEOJLQJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.38, ALogP 4.04, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CC(C)[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: YMMHAHMATMOTRF-PWUSVURUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.65, ALogP 6.42, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)CCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: MGVPQHZGCWECKG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 536.67, ALogP 4.94, HBA 5, HBD 2, PSA 93.09, QED 0.3
Compound (SMILES): C[C@H](CN1CCCC1)Oc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: TXYRLWYXGWLWIJ-BLIZRMSTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCCN2CCOCC2)cc1
InChIKey: UQEJARNTNMDACO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 341.43, ALogP 0.77, HBA 5, HBD 2, PSA 101.73, QED 0.71
Compound (SMILES): CC1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: FAZOEMRTBCXQLO-RRPNLBNLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 477.63, ALogP 6.18, HBA 6, HBD 2, PSA 62.16, QED 0.44