lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCN(CCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: WKAFHOCLSQSSNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escherichia coli strain BL21
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 339.46, ALogP 1.78, HBA 4, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCN2CCOCC2)cc1
InChIKey: AZYDHFZTNIEVFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escherichia coli strain BL21
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 327.41, ALogP 0.38, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): C[C@@H](CN1CCCC1)Oc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: TXYRLWYXGWLWIJ-RHLLTPQKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC[S+]([O-])c1ncc(-c2cocn2)o1
InChIKey: GLGWQEXJJAHJOQ-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 420.62, ALogP 7.08, HBA 5, HBD 0, PSA 75.12, QED 0.16
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(O)c2c(n1)c(C1CCCC1)nn2C
InChIKey: KQRMPLPRESELFZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 530.65, ALogP 2.09, HBA 10, HBD 2, PSA 133.91, QED 0.45
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(Oc3ccccc3)cc2)C2CCSCC2)s1
InChIKey: AXRKNGLAVUGBBH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 440.55, ALogP 5.18, HBA 6, HBD 1, PSA 79.73, QED 0.57
Compound (SMILES): C[C@@H]1CN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C[C@H]1C
InChIKey: COJFASLRENZFLP-FNZLKOBSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.63, ALogP 6.03, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): O=C(CNCc1ccccc1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: BNKNOCFPPRFXQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 530.12, ALogP 4.6, HBA 5, HBD 3, PSA 87.3, QED 0.4
Compound (SMILES): O=C(O)c1csc(N(C(=O)c2ccc(Oc3ccccc3)cc2)C2CCCCC2)n1
InChIKey: GSWQBAFNNQTADU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 5.61, HBA 5, HBD 1, PSA 79.73, QED 0.56
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)C2CCCCC2)s1
InChIKey: KVOPMRICDIBARO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 504.53, ALogP 6.42, HBA 5, HBD 1, PSA 79.73, QED 0.4
Compound (SMILES): O=S(=O)(CCCCCCc1ccccc1)c1ncc(-c2cocn2)o1
InChIKey: IFRMNMHNBHRRKW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 3.91, HBA 6, HBD 0, PSA 86.2, QED 0.54
Compound (SMILES): [O-][S+](CCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: YQTLUUAURAQAIU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.41, ALogP 3.26, HBA 5, HBD 0, PSA 74.87, QED 0.49
Compound (SMILES): O=S(=O)(CCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: NPTGRGLTTDOEKR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 343.41, ALogP 2.93, HBA 6, HBD 0, PSA 85.95, QED 0.61
Compound (SMILES): O=C(Nc1nc(C(=O)O)cs1)c1ccc(Oc2ccccc2)cc1
InChIKey: SSWBQYGCJCKJCK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.36, ALogP 3.89, HBA 5, HBD 2, PSA 88.52, QED 0.74
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)C2CCCCC2)s1
InChIKey: ZJWHRYRKEJQLRN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 491.4, ALogP 6.92, HBA 5, HBD 1, PSA 79.73, QED 0.4
Compound (SMILES): Nc1ccc2c(c1)c(=O)oc1ccc(CBr)cc12
InChIKey: MKQKVXAVWTZOKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV aspartyl protease
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.14, ALogP 3.42, HBA 3, HBD 1, PSA 56.23, QED 0.32
Compound (SMILES): Cc1ccc2oc(=O)c3cc([N+](=O)[O-])ccc3c2c1
InChIKey: NLTCOXHFQHPJDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV aspartyl protease
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.23, ALogP 3.16, HBA 4, HBD 0, PSA 73.35, QED 0.29
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(Oc3ccccc3)cc2)C2CCS(=O)(=O)CC2)s1
InChIKey: KLEYAYMTNOMSGJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.54, ALogP 3.86, HBA 7, HBD 1, PSA 113.87, QED 0.58
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2c(CC)nc(C3CCCC3)n2n1
InChIKey: VIFBFEHCTFXWRR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 514.65, ALogP 3.05, HBA 9, HBD 1, PSA 113.16, QED 0.51
Compound (SMILES): C[C@H]1CCCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: WLGDFYOOSGHIPS-RHLLTPQKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CC(C)[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: KRKRBIVNILCKBI-OWPQXHQJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 491.65, ALogP 6.56, HBA 6, HBD 2, PSA 62.16, QED 0.39
Compound (SMILES): Cc1ccc(/C(=N\N=C(\N)S)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: FNELUHSZTXLTQN-XMHGGMMESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory concentration against cruzain of Trypanosoma cruzi
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.26, ALogP 4.3, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): N/C(S)=N/N=C(/c1ccc(Cl)c(Cl)c1)C1CC1c1ccccc1
InChIKey: DIOJIFYCWQBZFF-PGMHBOJBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory concentration against cruzain of Trypanosoma cruzi
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.3, ALogP 4.75, HBA 2, HBD 2, PSA 50.74, QED 0.35
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(OCc3ccccc3C(F)(F)F)cc2)C2CCCCC2)s1
InChIKey: MXUVVESDORGYSS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 504.53, ALogP 6.42, HBA 5, HBD 1, PSA 79.73, QED 0.4
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC[S+]([O-])c1ncc(-c2ccccn2)o1
InChIKey: XWPJRTRIXUOURK-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.66, ALogP 7.49, HBA 4, HBD 0, PSA 61.98, QED 0.15
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(O)c2onc(C3CCCC3)c2n1
InChIKey: IONSWNYPWLSPDK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.61, ALogP 2.35, HBA 10, HBD 2, PSA 142.12, QED 0.46
Compound (SMILES): CC(C)N(C(=O)c1ccc(Oc2ccccc2)cc1)c1nc(C(=O)O)cs1
InChIKey: NMQDWIFPZCVOGU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.44, ALogP 4.69, HBA 5, HBD 1, PSA 79.73, QED 0.67
Compound (SMILES): O=c1oc2ccc(CBr)cc2c2ccc([N+](=O)[O-])cc12
InChIKey: XVVDAQKSNQYMJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV aspartyl protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.12, ALogP 3.75, HBA 4, HBD 0, PSA 73.35, QED 0.24
Compound (SMILES): [O-][S+](CCCCCc1ccccc1)c1nc2ccccc2o1
InChIKey: VDZILLNTQBLZTK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 313.42, ALogP 4.35, HBA 3, HBD 0, PSA 49.09, QED 0.48
Compound (SMILES): [O-][S+](CCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: UTMOIPHAMPLBPE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 341.44, ALogP 3.65, HBA 5, HBD 0, PSA 74.87, QED 0.46
Compound (SMILES): CC[C@@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: MYPYUWTXZVADBB-KHWNGSORSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 477.63, ALogP 6.18, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): COc1ccc(Oc2ccc(C(=O)N(c3ncc(C(=O)O)s3)C3CCCCC3)cc2)cc1OC
InChIKey: GKCOMLUKQMOIPM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 482.56, ALogP 5.63, HBA 7, HBD 1, PSA 98.19, QED 0.44
Compound (SMILES): CCCc1nc(C)n2c(O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: IORIFVGSXLSIDK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.59, ALogP 2.09, HBA 9, HBD 1, PSA 113.16, QED 0.55
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: SHANKUTWRXLKIV-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCCCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: SHGFOKQUEANRHO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 495.11, ALogP 4.74, HBA 5, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CC(C)[C@@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: KRKRBIVNILCKBI-QUFBTCJSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 491.65, ALogP 6.56, HBA 6, HBD 2, PSA 62.16, QED 0.39
Compound (SMILES): CCCc1nc(CC)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nn12
InChIKey: ZLOXKBYVNBOBAO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.61, ALogP 2.35, HBA 9, HBD 1, PSA 113.16, QED 0.51
Compound (SMILES): N/C(S)=N/N=C(\COc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: FIJYOQYJGIYCIK-XMHGGMMESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory concentration against cruzain of Trypanosoma cruzi
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.26, ALogP 4.02, HBA 3, HBD 2, PSA 59.97, QED 0.37
Compound (SMILES): N/C(S)=N/N=C(\CCc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: VXWORSGAIFVSON-HMMYKYKNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory concentration against cruzain of Trypanosoma cruzi
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.29, ALogP 4.57, HBA 2, HBD 2, PSA 50.74, QED 0.35
Compound (SMILES): [O-][S+](CCCCCCc1ccccc1)c1ncc(-c2ccco2)o1
InChIKey: FPHXKKAGXVQGLF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 343.45, ALogP 4.85, HBA 4, HBD 0, PSA 62.23, QED 0.41
Compound (SMILES): O=S(=O)(CCCCCc1ccccc1)c1nc2ccccc2o1
InChIKey: LPCDLMLMPNJVQN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 329.42, ALogP 4.01, HBA 4, HBD 0, PSA 60.17, QED 0.61
Compound (SMILES): COc1cccc(COc2ccc(C(=O)N(c3ncc(C(=O)O)s3)C3CCCCC3)cc2)c1
InChIKey: WIPBMVBKFVBEFF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 466.56, ALogP 5.41, HBA 6, HBD 1, PSA 88.96, QED 0.48
Compound (SMILES): CC[C@H](CN1CCCC1)Oc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: NWKCPPJDKLUHDY-KEKPKEOLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 477.63, ALogP 6.32, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): CCCn1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc21
InChIKey: GESSGPHQVIWQGV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.59, ALogP 1.84, HBA 8, HBD 1, PSA 113.42, QED 0.56
Compound (SMILES): CC1(C)CCCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: ZFDWXHMWRIPYFL-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 477.63, ALogP 6.32, HBA 6, HBD 2, PSA 62.16, QED 0.43
Compound (SMILES): CC[C@@H](CN1CCCC1)Oc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: NWKCPPJDKLUHDY-MXSCXNJPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 477.63, ALogP 6.32, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): C[C@@H]1CCCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: WLGDFYOOSGHIPS-BLIZRMSTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CC1=C2CCc3cc(C(=O)OCCCO)ccc3N2CCC1=O
InChIKey: YYOKKWAKDFFKLZ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 315.37, ALogP 2.23, HBA 5, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2)C2CCCCC2)s1
InChIKey: HLWWYETYCRDDRY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 506.5, ALogP 6.51, HBA 6, HBD 1, PSA 88.96, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: OXAVBPLKPVSWSQ-WRWGMCAJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 300.36, ALogP 0.14, HBA 5, HBD 3, PSA 104.73, QED 0.6
Compound (SMILES): [O-][S+](CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: GDMQOSJIGVIUJW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 354.48, ALogP 4.65, HBA 4, HBD 0, PSA 61.98, QED 0.41
Compound (SMILES): O=S(=O)(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ROBPAHYOHGTRBT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.47, ALogP 4.31, HBA 5, HBD 0, PSA 73.06, QED 0.52
Compound (SMILES): CC1CCCCN1CCOc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: RCIMAYJLHGXJSS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 509.14, ALogP 5.13, HBA 5, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): CCCn1nc(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc21
InChIKey: OAHFUXKBTDCSPE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.61, ALogP 2.09, HBA 8, HBD 1, PSA 113.42, QED 0.52
Compound (SMILES): O=S(=O)(CCCCCCc1ccccc1)c1ncc(-c2ccco2)o1
InChIKey: BAAUWIQDVIDBQB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.45, ALogP 4.51, HBA 5, HBD 0, PSA 73.31, QED 0.53
Compound (SMILES): CCCC/C(=N\NC(N)=S)c1ccc(Cl)c(Cl)c1
InChIKey: ZFWBXQAVLYJGIL-LFIBNONCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory concentration against cruzain of Trypanosoma cruzi
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 304.25, ALogP 3.72, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): CC(C)(C)/C(=N\N=C(\N)S)c1ccc(Cl)c(Cl)c1
InChIKey: FRTMXXHOLKYEJU-YBEGLDIGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory concentration against cruzain of Trypanosoma cruzi
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.25, ALogP 3.99, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(OCc3ccccc3)cc2)C2CCCCC2)s1
InChIKey: ALJFNLOLOWIRHP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 436.53, ALogP 5.4, HBA 5, HBD 1, PSA 79.73, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@H](C(=O)O)O[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: MUJPWSPVNZGJOW-WRWGMCAJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory concentration against neuraminidase A(A/Tokyo/3/67) of Influenza virus
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 301.34, ALogP 0.57, HBA 5, HBD 2, PSA 101.93, QED 0.7
Compound (SMILES): C[C@@H]1CN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C[C@@H]1C
InChIKey: COJFASLRENZFLP-WZZYAGEBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 477.63, ALogP 6.03, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1O[C@@H](C(=O)O)C[C@H]1c1c[nH]cn1
InChIKey: JVZKLBBWGMIYNM-CDGCEXEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory concentration of the compound was determined against neuraminidase B (B/Memphis/3/89) of Influenza virus
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 1.29, HBA 4, HBD 3, PSA 104.31, QED 0.73
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: PFTCBIBMHGBWSG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 585.2, ALogP 4.63, HBA 6, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): c1ccc(CCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1
InChIKey: WUWLFTOAZYDEOE-ZRZAMGCNSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 326.44, ALogP 5.1, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(O)c2c(C)nc(C)n2n1
InChIKey: ZYCRZKBCOCXUNR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 476.56, ALogP 0.81, HBA 10, HBD 2, PSA 133.39, QED 0.51
Compound (SMILES): COc1cccc(Oc2ccc(C(=O)N(c3ncc(C(=O)O)s3)C3CCCCC3)cc2)c1
InChIKey: YVPNQEKJMAYRRK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 452.53, ALogP 5.62, HBA 6, HBD 1, PSA 88.96, QED 0.5
Compound (SMILES): N/C(S)=N/N=C(/c1ccc(Cl)c(Cl)c1)C1CCCCC1
InChIKey: HWVNPMGPQVXXSC-QGOAFFKASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory concentration against cruzain of Trypanosoma cruzi
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.28, ALogP 4.52, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(Oc3ccccc3)cc2)C2CCCCC2)s1
InChIKey: ZYJQQYXBLRRYPA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 422.51, ALogP 5.61, HBA 5, HBD 1, PSA 79.73, QED 0.56
Compound (SMILES): CCCc1nc(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OCC)nn12
InChIKey: KZFHUILKKFVOMB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.61, ALogP 1.46, HBA 10, HBD 2, PSA 133.39, QED 0.44
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cocn2)o1
InChIKey: YNORESTXLAAJLQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 324.38, ALogP 4.71, HBA 5, HBD 0, PSA 69.13, QED 0.42
Compound (SMILES): CC[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: UOZGUWHPVZIRDP-AOLGGSBGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 477.63, ALogP 6.32, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): N/C(S)=N/N=C(\C=C\c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: YCDLIADNLQNFRV-NSHOPTMOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory concentration against cruzain of Trypanosoma cruzi
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.27, ALogP 4.66, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(OCc3ccccn3)cc2)C2CCCCC2)s1
InChIKey: UEILDXHRTPHWLX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 437.52, ALogP 4.79, HBA 6, HBD 1, PSA 92.62, QED 0.57
Compound (SMILES): Cc1ccc2oc(=O)c3cc(N)ccc3c2c1
InChIKey: WZOQJGOOSNLIJE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV aspartyl protease
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 225.25, ALogP 2.84, HBA 3, HBD 1, PSA 56.23, QED 0.36
Compound (SMILES): C[C@H]1CN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C[C@@H]1C
InChIKey: COJFASLRENZFLP-UXHLOXSISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 477.63, ALogP 6.03, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): CC(C)(CC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)N1)c1ccccc1
InChIKey: ABAFZIKNWHPYOU-PSWAGMNNSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 354.5, ALogP 5.84, HBA 2, HBD 1, PSA 24.39, QED 0.61
Compound (SMILES): COc1ccccc1Oc1ccc(C(=O)N(c2ncc(C(=O)O)s2)C2CCCCC2)cc1
InChIKey: UJSQIGKIZQJVPI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 452.53, ALogP 5.62, HBA 6, HBD 1, PSA 88.96, QED 0.5
Compound (SMILES): O=C(Nc1ncc(C(=O)O)s1)c1ccc(Oc2ccccc2)cc1
InChIKey: SFTKMQJXDJTOSO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.36, ALogP 3.89, HBA 5, HBD 2, PSA 88.52, QED 0.74
Compound (SMILES): CC(C)N(C(=O)c1ccc(Oc2ccccc2)cc1)c1ncc(C(=O)O)s1
InChIKey: JNSFZDJLXUZMFH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.44, ALogP 4.69, HBA 5, HBD 1, PSA 79.73, QED 0.67
Compound (SMILES): CN(CC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1)Cc1ccccc1
InChIKey: CEJNNUYHMGALHW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 544.14, ALogP 4.94, HBA 5, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): c1ccc(CCCCCCSc2ncc(-c3cocn3)o2)cc1
InChIKey: AWSSRITWPYPATK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.44, ALogP 5.22, HBA 5, HBD 0, PSA 52.06, QED 0.4
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC[S+]([O-])c1nnc(-c2ccccn2)o1
InChIKey: IDOYUWTVHAPZIZ-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 431.65, ALogP 6.89, HBA 5, HBD 0, PSA 74.87, QED 0.15
Compound (SMILES): N/C(S)=N/N=C(\Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: NOWCNBDPTWLOJL-XMHGGMMESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory concentration against cruzain of Trypanosoma cruzi
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.26, ALogP 4.18, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(OCc3cccs3)cc2)C2CCCCC2)s1
InChIKey: OBXHZZGQCJDWCP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 442.56, ALogP 5.46, HBA 6, HBD 1, PSA 79.73, QED 0.53
Compound (SMILES): [O-][S+](CCCCCCc1ccccc1)c1ncc(-c2cocn2)o1
InChIKey: SJQJNLUDVZDFKN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.44, ALogP 4.24, HBA 5, HBD 0, PSA 75.12, QED 0.43
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(O)c2c(C)nc(C3CCCC3)n2n1
InChIKey: JKKDCZMQLGLGTR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 530.65, ALogP 2.16, HBA 10, HBD 2, PSA 133.39, QED 0.45
Compound (SMILES): CC[C@@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: UOZGUWHPVZIRDP-YNOBPPCASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 477.63, ALogP 6.32, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): COC(=O)c1ccc(COC(c2ccc(C#N)c(-c3ccccc3C(F)(F)F)c2)c2cncn2C)nc1
InChIKey: DZXNOBGIMAGUSX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 506.48, ALogP 5.47, HBA 7, HBD 0, PSA 90.03, QED 0.31
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(C(Cc3ccc4cc[n+](C(=N)N)cc4c3)C(=O)O)cc2)C1.[Cl-]
InChIKey: GPDURCCFQZUBJQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Mean inhibitory concentration against plasmin; n=3
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 446.53, ALogP 2.73, HBA 4, HBD 4, PSA 127.37, QED 0.26
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC(O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: CLEXPFRKZBZIKK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 558.56, ALogP 5.12, HBA 8, HBD 1, PSA 110.99, QED 0.34
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cc3ccccc3s2)c1
InChIKey: CVHCLQXJULVHND-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.56, ALogP 6.35, HBA 6, HBD 0, PSA 74.63, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OVHHNUWVHOKUKE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 472.47, ALogP 6.16, HBA 5, HBD 0, PSA 74.63, QED 0.34
Compound (SMILES): COC(=O)N1CCCCC1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: SKJSGOUHYXAGPF-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.5, ALogP 4.15, HBA 6, HBD 2, PSA 107.35, QED 0.73
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(c(CC)nn2C2CCCC2)c(=O)[nH]1
InChIKey: MMCFWOPLWHFLMT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.65, ALogP 2.8, HBA 8, HBD 1, PSA 113.42, QED 0.52
Compound (SMILES): CC(=O)N1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)CC1
InChIKey: WRKNSZOZSIBSSM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 599.62, ALogP 5.22, HBA 8, HBD 0, PSA 111.07, QED 0.29
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCN(CCO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: JHAHVLKYSUDAAD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 601.63, ALogP 4.66, HBA 9, HBD 1, PSA 114.23, QED 0.29
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCC2CCOC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: ZYGWLFYJQXFHHX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 572.59, ALogP 6, HBA 8, HBD 1, PSA 108.78, QED 0.26
Compound (SMILES): Cn1cncc1C(OCc1ccc(Cl)c(Cl)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: UHRAFDSLBQHPNH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 516.35, ALogP 7.59, HBA 4, HBD 0, PSA 50.84, QED 0.27
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCC2CCCO2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: WISKOZINSNUMIP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 572.59, ALogP 6.14, HBA 8, HBD 1, PSA 108.78, QED 0.26
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCCc2ccccc2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OSUGBOGDUYJWRZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 592.63, ALogP 7.21, HBA 7, HBD 1, PSA 99.55, QED 0.18
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(O)n2c(C)nc(C3CCCC3)c2n1
InChIKey: OIQLBVLVMHTKBC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 530.65, ALogP 2.16, HBA 10, HBD 2, PSA 133.39, QED 0.45
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(OC3CCCCC3)cc2)C2CCCCC2)s1
InChIKey: JEUHWVRGTXAAGE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 428.55, ALogP 5.53, HBA 5, HBD 1, PSA 79.73, QED 0.65
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)NO
InChIKey: GNDJOJQVOFQQBM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory concentration against aminopeptidase N
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 233.29, ALogP 2.44, HBA 3, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(OCc3ccccc3F)cc2)C2CCCCC2)s1
InChIKey: QUZFPCOXBPVFTD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.52, ALogP 5.54, HBA 5, HBD 1, PSA 79.73, QED 0.51
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(O)c2nnc(C3CCCC3)n2n1
InChIKey: IIAVPMKYQFDZFA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 517.61, ALogP 1.25, HBA 11, HBD 2, PSA 146.28, QED 0.45
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCc2cccc(F)c2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: JGQUEDHUYFPAJX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 596.59, ALogP 7.3, HBA 7, HBD 1, PSA 99.55, QED 0.18
Compound (SMILES): COC(=O)C1CCCN1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: XFAZCNMPJNCOLO-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.47, ALogP 3, HBA 7, HBD 2, PSA 107.35, QED 0.68
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C2CCCCC2)s1
InChIKey: KBEQYCCGQMFBBF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 456.95, ALogP 6.27, HBA 5, HBD 1, PSA 79.73, QED 0.47
Compound (SMILES): Nc1ncc(Br)nc1C(=O)Nc1ccccn1
InChIKey: XURIJTBIMSWSBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 294.11, ALogP 1.47, HBA 5, HBD 2, PSA 93.79, QED 0.87
Compound (SMILES): Cn1cncc1C(OCc1ccc(C(F)(F)F)c(F)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: LYWHAXRXIYZSRW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 533.45, ALogP 7.44, HBA 4, HBD 0, PSA 50.84, QED 0.24
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(OCc3ccc(F)cc3)cc2)C2CCCCC2)s1
InChIKey: SYUMNNGNGDIDSJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 454.52, ALogP 5.54, HBA 5, HBD 1, PSA 79.73, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VLVCWODDMDGANW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 247.32, ALogP 2.8, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): COC(=O)c1ccccc1C1CCC(CNc2nccc(C)c2NC(=O)CC#N)CC1
InChIKey: VDZJSXVUEQLOKF-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.51, ALogP 4.41, HBA 6, HBD 2, PSA 104.11, QED 0.64
Compound (SMILES): C[C@@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1
InChIKey: ZBDHVKGQLOBZRC-GSGOWXKQSA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.63, ALogP 6.17, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): Cc1cnc(N)c(C(=O)Nc2ccccn2)n1
InChIKey: NAQODRYELYCKDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 229.24, ALogP 1.01, HBA 5, HBD 2, PSA 93.79, QED 0.8
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(Oc3cccc(Cl)c3)cc2)C2CCCCC2)s1
InChIKey: GGCLCPQAZHYSGA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 456.95, ALogP 6.27, HBA 5, HBD 1, PSA 79.73, QED 0.47
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(OCc3cccc(F)c3)cc2)C2CCCCC2)s1
InChIKey: YSYNYEBZAPMJAO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.52, ALogP 5.54, HBA 5, HBD 1, PSA 79.73, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(F)cc1
InChIKey: LDOCMFAHAVONEI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.28, ALogP 2.63, HBA 2, HBD 1, PSA 46.17, QED 0.91