lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OTXHDBQTORDBPA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): CC1c2c[nH]nc2-c2c(F)cccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNBUTAKAWZSYIK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): C[C@H]1CC(N2CCN(c3ncc(C(=O)NCc4ccc(Cl)c(Cl)c4)cc3Cl)CC2)CCN1Cc1ccc(Cl)cc1
InChIKey: PRPPWWOPQVJUNZ-JINQPTGOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 621.44, ALogP 6.8, HBA 5, HBD 1, PSA 51.71, QED 0.31
Compound (SMILES): NC(=O)c1cnc2ccc(S(=O)(=O)c3ccccc3)cc2c1Nc1ccc2ncsc2c1
InChIKey: RAGBNJQZNHUKTQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 460.54, ALogP 4.52, HBA 7, HBD 2, PSA 115.04, QED 0.4
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3ccc(C(=O)N4CCOCC4)cc23)c1
InChIKey: CBOPJZCXVJDLEN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.44, ALogP 2.56, HBA 6, HBD 2, PSA 106.78, QED 0.67
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1
InChIKey: UVEIPDKLUPFRKU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 504.57, ALogP 3.62, HBA 7, HBD 2, PSA 131.69, QED 0.39
Compound (SMILES): O=S(=O)(c1ccccc1)N1c2ccccc2-c2n[nH]cc2C1C1CC1
InChIKey: YEPOEURJNMOUOI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 351.43, ALogP 3.74, HBA 3, HBD 1, PSA 66.06, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1c2ccccc2-c2n[nH]cc2C1C1CC1
InChIKey: MAZVAJBBINZFPI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 369.42, ALogP 3.88, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)[C@@H](C)C3)CC2)c(Cl)c1
InChIKey: JFLKYMMSUKNRQT-PBVYKCSPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 476.45, ALogP 3.92, HBA 5, HBD 1, PSA 51.71, QED 0.71
Compound (SMILES): CN(CCCN1CCN(c2ncc(C(=O)NCCOc3ccccc3)cc2Cl)CC1)c1ccc(Cl)cc1
InChIKey: BSMNBHPERYKHAU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 542.51, ALogP 4.85, HBA 6, HBD 1, PSA 60.94, QED 0.35
Compound (SMILES): N#Cc1cccc2c1C=Cc1ncc(-c3ccccc3)cc1C2O
InChIKey: OXFOFNYOKZJKMZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR2B receptor expressed in mouse Ltk cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.36, ALogP 4.19, HBA 3, HBD 1, PSA 56.91, QED 0.73
Compound (SMILES): Cc1ccc(/N=C2\C(=O)N(C)c3ccccc32)cc1
InChIKey: ISVODKXPQNTMCZ-ICFOKQHNSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 250.3, ALogP 3.09, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): CN(CS(=O)(=O)[O-])c1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1.[Na+]
InChIKey: KLIHDSZCFUNFRP-CMBBICFISA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 384.44, ALogP 2.03, HBA 7, HBD 2, PSA 142.49, QED 0.58
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)N(C)C)cc23)c1
InChIKey: WKVXXUZTBQURHS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 400.46, ALogP 2.34, HBA 6, HBD 2, PSA 114.62, QED 0.66
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccc(-c5ccoc5)cc4)cc23)c1
InChIKey: XGDCETVOXKPROH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 499.55, ALogP 5.18, HBA 7, HBD 2, PSA 124.52, QED 0.32
Compound (SMILES): COc1ccc(/N=C2\C(=O)N(C)c3ccccc32)cc1
InChIKey: JWDGSAISZIKHKI-ICFOKQHNSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 266.3, ALogP 2.79, HBA 3, HBD 0, PSA 41.9, QED 0.84
Compound (SMILES): COc1ccc(/N=C2\C(=O)Nc3ccc(C)cc32)cc1
InChIKey: KTQRVRPEWXKIPG-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.3, ALogP 3.08, HBA 3, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)N4CCOCC4)cc23)c1
InChIKey: ZHTPYDHRVLKBDQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.5, ALogP 2.11, HBA 7, HBD 2, PSA 123.85, QED 0.6
Compound (SMILES): CCc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccccc4)cc23)c1
InChIKey: IGJDGPXVWSICIS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.52, ALogP 4.47, HBA 5, HBD 2, PSA 102.15, QED 0.47
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4ccccc4)cc23)c1
InChIKey: SOIXCSDNRHWOEM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 447.52, ALogP 4.23, HBA 6, HBD 2, PSA 111.38, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(C)c3ncc(C(N)=O)c(Nc4cccc(OC)c4)c3c2)cc1
InChIKey: WRNCWDCGPYAYLC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 477.54, ALogP 4.24, HBA 7, HBD 2, PSA 120.61, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3-c3n[nH]cc3C2C2CC2)cc1
InChIKey: SHSQQWJYNQVTHA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 381.46, ALogP 3.75, HBA 4, HBD 1, PSA 75.29, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(/N=N/c2ccc(O)cc2)c1
InChIKey: HJVKSSWMWPZDOV-CCEZHUSRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 277.31, ALogP 2.46, HBA 5, HBD 2, PSA 105.11, QED 0.84
Compound (SMILES): Nc1ccc(/N=N/c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: VAOWCMBATGAWIO-FOCLMDBBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 276.32, ALogP 2.33, HBA 5, HBD 2, PSA 110.9, QED 0.66
Compound (SMILES): CN(C)c1ccc(/N=N/c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: AZWGZSIGPVBVHJ-WUKNDPDISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 304.38, ALogP 2.82, HBA 5, HBD 1, PSA 88.12, QED 0.88
Compound (SMILES): N#Cc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccccc4)cc23)c1
InChIKey: MAJAAULQCIQQTM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 428.47, ALogP 3.78, HBA 6, HBD 2, PSA 125.94, QED 0.5
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2c3ccccc3-c3n[nH]cc3C2C2CC2)cc1
InChIKey: MCOGETVHCTZXCD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 376.44, ALogP 3.61, HBA 4, HBD 1, PSA 89.85, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccccc2-c2n[nH]cc2C1C1CC1
InChIKey: CEOHFPLVFGSEBG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 419.43, ALogP 4.76, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1cnc(N2CCC(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: NIBPZSMLIVDUPL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 606.43, ALogP 7.75, HBA 4, HBD 1, PSA 48.47, QED 0.3
Compound (SMILES): N#Cc1cccc2c1C(=O)Nc1ncc(-c3ccccc3)cc1C2
InChIKey: IRAHTIUFOYQHHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 311.34, ALogP 3.78, HBA 3, HBD 1, PSA 65.78, QED 0.74
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1
InChIKey: JFHROPTYMMSOLG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 518.6, ALogP 3.93, HBA 7, HBD 2, PSA 131.69, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccccc21
InChIKey: RHGDNTJXQKAOST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 345.81, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.77
Compound (SMILES): CC1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1cccnc1
InChIKey: DXSPCWDZOUYQGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.38, ALogP 2.74, HBA 4, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): CC1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1ccccn1
InChIKey: PAMCYXJQXDMHTQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 326.38, ALogP 2.74, HBA 4, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): CNc1ccn(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1
InChIKey: DSTDNBAORRODRL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human PyK2 Y402 autophosphorylation expressed in 293T cells by immunofluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 523.55, ALogP 4.88, HBA 9, HBD 2, PSA 116.6, QED 0.3
Compound (SMILES): COc1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: WGAFLWYXQOACCE-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.17, ALogP 3.53, HBA 3, HBD 1, PSA 50.69, QED 0.92
Compound (SMILES): COc1ccc(/N=C2\C(=O)Nc3ccc(I)cc32)cc1
InChIKey: ZXCQZLJRRBCMMV-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.17, ALogP 3.37, HBA 3, HBD 1, PSA 50.69, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(Cl)cn1)N1c2ccc(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: VQXVSGJBJIFAFR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 404.85, ALogP 3.92, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): COc1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: VKRBYIUJUCWEEI-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.27, ALogP 2.68, HBA 5, HBD 1, PSA 93.83, QED 0.7
Compound (SMILES): O=C1Nc2ccccc2/C1=N/c1ccc(I)cc1
InChIKey: GCHQBRYRLIOPLP-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.14, ALogP 3.36, HBA 2, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(I)cc2)c2ccccc21
InChIKey: WGJBOQRYEORZCU-VKAVYKQESA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.17, ALogP 3.39, HBA 2, HBD 0, PSA 32.67, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cccc(/N=N/c2ccc(NCS(=O)(=O)[O-])cc2)c1.[Na+]
InChIKey: ISSUYOHGSQTGCE-CMBBICFISA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 370.41, ALogP 2.01, HBA 7, HBD 3, PSA 151.28, QED 0.52
Compound (SMILES): CN(CS(=O)(=O)[O-])c1ccc(/N=N/c2cccc(S(N)(=O)=O)c2)cc1.[Na+]
InChIKey: LMFUVMZOQGPKKM-CMBBICFISA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.44, ALogP 2.03, HBA 7, HBD 2, PSA 142.49, QED 0.58
Compound (SMILES): O=S(=O)([O-])CNc1ccccc1.[Na+]
InChIKey: AJSINQAAKNYUDA-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 187.22, ALogP 0.94, HBA 3, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): NC(=O)c1cnc2ccc(S(=O)(=O)c3ccccc3)cc2c1Nc1ccccc1
InChIKey: NJCKKZFNVJMMLN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 403.46, ALogP 3.91, HBA 5, HBD 2, PSA 102.15, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(OC(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: PAYDYCBYWDPAKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 435.43, ALogP 4.48, HBA 4, HBD 1, PSA 75.29, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(N(C)C)ccn(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: WULRGSKYDLRNLL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human Pyk2 by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 537.58, ALogP 4.91, HBA 9, HBD 1, PSA 107.81, QED 0.3
Compound (SMILES): COCCNc1ccn(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1
InChIKey: FLNBFIBKDFIVSN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human Pyk2 by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 567.6, ALogP 4.9, HBA 10, HBD 2, PSA 125.83, QED 0.21
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(NC5CCOCC5)ccn(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: QFBIGXSOTHTHGD-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human Pyk2 by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 593.64, ALogP 5.43, HBA 10, HBD 2, PSA 125.83, QED 0.23
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(N5CCN(C)CC5)ccn(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: KKIIRQGJRIUEDS-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human Pyk2 by HTRF assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 592.66, ALogP 4.59, HBA 10, HBD 1, PSA 111.05, QED 0.28
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(Nc5ccccc5)ccn(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: WEEMSRUOVNMUPV-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human Pyk2 by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 585.62, ALogP 6.59, HBA 9, HBD 2, PSA 116.6, QED 0.2
Compound (SMILES): CC1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LAOBPIQWYIFGDO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 359.84, ALogP 4, HBA 3, HBD 1, PSA 66.06, QED 0.75
Compound (SMILES): CCC1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KJQPRNCOTYTPSD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 373.87, ALogP 4.39, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: YXESTJAWJQYHFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 453.42, ALogP 4.77, HBA 4, HBD 1, PSA 75.29, QED 0.58
Compound (SMILES): CC1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1cnn(C)c1
InChIKey: IEEJRYYRLGNFPR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 347.38, ALogP 2.22, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(I)cc1)C(=O)N2
InChIKey: QPBSBEDZRLSDFE-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.17, ALogP 3.67, HBA 2, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=N/c1ccc(I)cc1
InChIKey: CNLOLZXHFKDMEN-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.04, ALogP 4.13, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=N/c1ccc(I)cc1
InChIKey: VYRIVOVLBLIMQB-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.04, ALogP 3.97, HBA 2, HBD 1, PSA 41.46, QED 0.63
Compound (SMILES): CN(CS(=O)(=O)[O-])c1ccccc1.[Na+]
InChIKey: XIDHWXUDYZMZID-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 201.25, ALogP 0.97, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): CN(CCN(C)C1CCN(Cc2ccc(Cl)cc2)CC1)c1ncc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc1Cl
InChIKey: NEKOXQMHQMJFTR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 609.43, ALogP 6.66, HBA 5, HBD 1, PSA 51.71, QED 0.28
Compound (SMILES): Nc1nc2c(-c3[nH]c(Br)c(CCc4cccc(C(F)(F)F)c4)c3Br)nccc2[nH]1
InChIKey: FSGCPVDDFQOOHT-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.16, ALogP 5.86, HBA 3, HBD 3, PSA 83.38, QED 0.31
Compound (SMILES): Nc1nc2c(-c3[nH]c(Br)c(CCc4ccc(C(F)(F)F)cc4)c3Br)nccc2[nH]1
InChIKey: GGXJBHYUAKGZKK-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.16, ALogP 5.86, HBA 3, HBD 3, PSA 83.38, QED 0.31
Compound (SMILES): COc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c[nH]c6ccccc56)CC4)c2=O)CCCC3)cc1
InChIKey: DTBJXJOVJQUJFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 526.68, ALogP 5.16, HBA 6, HBD 1, PSA 72.26, QED 0.32
Compound (SMILES): COc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c[nH]c6ccc(OC)cc56)CC4)c2=O)CCCC3)cc1
InChIKey: GBGCDDAAHQMKSO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 556.71, ALogP 5.17, HBA 7, HBD 1, PSA 81.49, QED 0.29
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2c[n+]([O-])ccc2-c2n[nH]cc2C1C1CC1
InChIKey: VGXKDVILUDFEGF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 436.42, ALogP 3.39, HBA 4, HBD 1, PSA 93, QED 0.5
Compound (SMILES): COc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)C(C)c1c[nH]nc1-2
InChIKey: LBVVYWGDDDAFQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.86, ALogP 4.01, HBA 4, HBD 1, PSA 75.29, QED 0.73
Compound (SMILES): CC1CCC(CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: WDNSSDFBUPTPTP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHO cell by Betaplate scintillation counting
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 419.65, ALogP 6.63, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): Nc1nc2c(-c3cc(CCCc4ccccc4)c(Br)[nH]3)nccc2[nH]1
InChIKey: NKHIPPHGAUNDHQ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.29, ALogP 4.47, HBA 3, HBD 3, PSA 83.38, QED 0.47
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccccc5F)c5n(c4=O)CCCC5)CC3)c2c1
InChIKey: UYDULJVRODAVOJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 184.4 nM (pChEMBL 6.730000019073486)
Descriptors: MW 544.67, ALogP 5.3, HBA 6, HBD 1, PSA 72.26, QED 0.31
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(-c3cscn3)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: XXTPLLFHAQMCTN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 502.54, ALogP 5.88, HBA 5, HBD 1, PSA 78.95, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(N3CCOCC3)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: YAEBTEGCKUXQCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 504.53, ALogP 4.59, HBA 5, HBD 1, PSA 78.53, QED 0.56
Compound (SMILES): COC(=O)c1ccc(CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KIZHXXNZJUOENQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHO cell by Betaplate scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.61, ALogP 5.44, HBA 4, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): Nc1nc2c(-c3[nH]c(Br)c(CCCc4ccccc4)c3Br)nccc2[nH]1
InChIKey: JHJBGQWAIJSXCY-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.19, ALogP 5.24, HBA 3, HBD 3, PSA 83.38, QED 0.37
Compound (SMILES): Nc1nc2c(-c3[nH]c(Br)c(Br)c3CCc3ccccc3)nccc2[nH]1
InChIKey: WLHOWOFHCYTPKI-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.16, ALogP 4.85, HBA 3, HBD 3, PSA 83.38, QED 0.41
Compound (SMILES): Nc1nc2c(-c3[nH]c(Br)c(Br)c3Br)nccc2[nH]1
InChIKey: ZVHTVCVUCORTRG-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 435.9, ALogP 3.82, HBA 3, HBD 3, PSA 83.38, QED 0.54
Compound (SMILES): Nc1nc2c(-c3cc(Cl)c(Cl)[nH]3)nccc2[nH]1
InChIKey: LFUDVVYPIHQPSG-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.11, ALogP 2.84, HBA 3, HBD 3, PSA 83.38, QED 0.63
Compound (SMILES): Nc1nc2c(-c3cc(Br)c(Cl)[nH]3)nccc2[nH]1
InChIKey: KLJYEYBMHJSUOJ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.56, ALogP 2.95, HBA 3, HBD 3, PSA 83.38, QED 0.65
Compound (SMILES): CC(=O)OCN(C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: FNYQNCJFPUACPB-WCWDXBQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-mediated poly(L-glutamic acid L-tyrosine) phosphorylation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.83, ALogP 4.48, HBA 7, HBD 1, PSA 92.07, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(Cl)cc5)c5n(c4=O)CCCC5)CC3)c2c1
InChIKey: SPWPUQAIHRETPS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 561.13, ALogP 5.82, HBA 6, HBD 1, PSA 72.26, QED 0.28
Compound (SMILES): Cc1[nH]c(-c2nccc3[nH]c(N)nc23)cc1Br
InChIKey: GIGCIGYEFAQHHD-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.14, ALogP 2.61, HBA 3, HBD 3, PSA 83.38, QED 0.64
Compound (SMILES): Cc1[nH]c(-c2nccc3[nH]c(N)nc23)c(Br)c1Br
InChIKey: NVWSGXONYMUGNM-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.04, ALogP 3.37, HBA 3, HBD 3, PSA 83.38, QED 0.61
Compound (SMILES): Nc1nc2c(-c3cc(Br)c(-c4ccccc4)[nH]3)nccc2[nH]1
InChIKey: CRFHIZWBLCEGPA-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.21, ALogP 3.96, HBA 3, HBD 3, PSA 83.38, QED 0.51
Compound (SMILES): C=COC(=O)N(CCN(C)C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: FCGLNNGWOXPGOR-CYYJNZCTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-mediated poly(L-glutamic acid L-tyrosine) phosphorylation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 439.91, ALogP 5.17, HBA 8, HBD 1, PSA 95.31, QED 0.3
Compound (SMILES): C=COC(=O)N(C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: USRZMUAJPCYUBP-WCWDXBQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-mediated poly(L-glutamic acid L-tyrosine) phosphorylation
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 382.81, ALogP 5.24, HBA 7, HBD 1, PSA 92.07, QED 0.37
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c[nH]c6ccccc56)CC4)c2=O)CCCC3)cc1
InChIKey: VXTOWIQSQCYQME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 510.68, ALogP 5.46, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1c2cc(F)c(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: ZWYBSWYYUMKRPV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 427.89, ALogP 4.73, HBA 4, HBD 1, PSA 66.06, QED 0.66
Compound (SMILES): O=S(=O)(c1ncc(Cl)s1)N1c2cc(F)c(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: VONONKABRHIFEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 428.87, ALogP 4.12, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): CC1c2c[nH]nc2-c2ccc(OCc3ccccc3)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LHKNBHBTVDFUOR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 465.96, ALogP 5.58, HBA 4, HBD 1, PSA 75.29, QED 0.42
Compound (SMILES): CC1c2c[nH]nc2-c2ccc(O)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LWOBGHMKQHIENT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 375.84, ALogP 3.71, HBA 4, HBD 2, PSA 86.29, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(-c3cncnc3)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: FXIRUAYLOHCEDY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 497.5, ALogP 5.21, HBA 5, HBD 1, PSA 91.84, QED 0.42
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OTXHDBQTORDBPA-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccc(Cl)cc1Cl
InChIKey: XIQNCZJYIKIAJJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluormone PL RED from progesterone receptor after 2 hrs
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.29, ALogP 4.84, HBA 5, HBD 2, PSA 91.8, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(I)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: UMBZJEXDLIRVGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 545.32, ALogP 5.36, HBA 3, HBD 1, PSA 66.06, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(Cl)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: GVVYZJLUZCRFEO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 453.87, ALogP 5.41, HBA 3, HBD 1, PSA 66.06, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cn1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: VEHFINFYUNHULM-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 438.41, ALogP 4.29, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): Cc1ccc(CCCCN2CCCCC2)cc1
InChIKey: ZJZNOPQUDXUEDU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHO cell by Betaplate scintillation counting
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 231.38, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1cc(Cl)ccc1Cl
InChIKey: REVWRGKPRYXPFY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluormone PL RED from progesterone receptor after 2 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.29, ALogP 4.84, HBA 5, HBD 2, PSA 91.8, QED 0.61
Compound (SMILES): Nc1nc2c(-c3cc(Br)c(-c4cccc(-c5ccccc5)c4)[nH]3)nccc2[nH]1
InChIKey: AFUGNEPMHNXKQF-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.31, ALogP 5.63, HBA 3, HBD 3, PSA 83.38, QED 0.35
Compound (SMILES): CN(/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C(=O)OCCCl
InChIKey: IXOOKZDXBGVSQT-OCOZRVBESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-mediated poly(L-glutamic acid L-tyrosine) phosphorylation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.27, ALogP 5.33, HBA 7, HBD 1, PSA 92.07, QED 0.33
Compound (SMILES): O=c1c(-c2ccccc2F)c2n(c(=O)n1CCCCN1CCC(c3c[nH]c4ccccc34)CC1)CCCC2
InChIKey: UMOJTGPQCBYEJL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 101.9 nM (pChEMBL 6.989999771118164)
Descriptors: MW 514.65, ALogP 5.29, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): COc1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: BHCBPEBRFMLOND-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 223.28, ALogP 3.84, HBA 1, HBD 1, PSA 25.02, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)cc2c1
InChIKey: XLYAWBZMLNSOBU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.28, ALogP 3.84, HBA 1, HBD 1, PSA 25.02, QED 0.7
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1c(F)cccc1Cl
InChIKey: OLVYLCITEQCBHU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluormone PL RED from progesterone receptor after 2 hrs
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.84, ALogP 4.33, HBA 5, HBD 2, PSA 91.8, QED 0.65
Compound (SMILES): Nc1nc2c(-c3cc(Br)c(-c4ccc(-c5ccccc5)cc4)[nH]3)nccc2[nH]1
InChIKey: KKWUIAKNMKXRTR-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.31, ALogP 5.63, HBA 3, HBD 3, PSA 83.38, QED 0.35
Compound (SMILES): Cc1cc(-c2nccc3[nH]c(N)nc23)[nH]c1Br
InChIKey: HUOCVLFPJPYQLT-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.14, ALogP 2.61, HBA 3, HBD 3, PSA 83.38, QED 0.64
Compound (SMILES): Cc1c(Br)[nH]c(-c2nccc3[nH]c(N)nc23)c1Br
InChIKey: VBRCDYCWCJBWLE-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.04, ALogP 3.37, HBA 3, HBD 3, PSA 83.38, QED 0.61
Compound (SMILES): Nc1nc2c(-c3cc(-c4ccccc4)c(Br)[nH]3)nccc2[nH]1
InChIKey: RAXLQYNMWRTECE-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 354.21, ALogP 3.96, HBA 3, HBD 3, PSA 83.38, QED 0.51
Compound (SMILES): Cc1ccccc1-c1c2n(c(=O)n(CCCCN3CCC(c4c[nH]c5ccccc45)CC3)c1=O)CCCC2
InChIKey: MAHJBWVCVHANCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 510.68, ALogP 5.46, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): Nc1ccc(S(=O)(=O)N2c3cc(F)c(F)cc3-c3n[nH]cc3C2C2CC2)cc1
InChIKey: IWSPIYBYHBQJGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.43, ALogP 3.6, HBA 4, HBD 2, PSA 92.08, QED 0.66
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccccc1
InChIKey: SVSTYSYPFVAERR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor B expressed in CV-1 cells by MMTV luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 3.53, HBA 5, HBD 2, PSA 91.8, QED 0.71
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)C[C@@H]3c1ccccc1Cl
InChIKey: LUTXIHFTNWRKIR-SNVBAGLBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluormone PL RED from progesterone receptor after 2 hrs
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.85, ALogP 4.19, HBA 5, HBD 2, PSA 91.8, QED 0.67
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)C[C@H]3c1ccccc1Cl
InChIKey: LUTXIHFTNWRKIR-JTQLQIEISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluormone PL RED from progesterone receptor after 2 hrs
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.85, ALogP 4.19, HBA 5, HBD 2, PSA 91.8, QED 0.67
Compound (SMILES): Nc1nc2c(-c3cc(Cc4ccccc4)c(Br)[nH]3)nccc2[nH]1
InChIKey: XHWBZAYNHPMGGO-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.24, ALogP 3.89, HBA 3, HBD 3, PSA 83.38, QED 0.51
Compound (SMILES): Nc1nc2c(-c3[nH]c(Br)c(Cc4ccccc4)c3Br)nccc2[nH]1
InChIKey: KSFLWTASFFBCNA-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.13, ALogP 4.65, HBA 3, HBD 3, PSA 83.38, QED 0.43
Compound (SMILES): CC(=O)OCOC(=O)N(C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: RSOLNUPXBUNNJM-OCOZRVBESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-mediated poly(L-glutamic acid L-tyrosine) phosphorylation
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 428.84, ALogP 4.61, HBA 9, HBD 1, PSA 118.37, QED 0.26
Compound (SMILES): CN(/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C(=O)OCCl
InChIKey: CEJANPMZSKHVCI-WCWDXBQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-mediated poly(L-glutamic acid L-tyrosine) phosphorylation
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 405.25, ALogP 5.29, HBA 7, HBD 1, PSA 92.07, QED 0.35
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccccc5C)c5n(c4=O)CCCC5)CC3)c2c1
InChIKey: BMKGKYCRFOOCOC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 123.7 nM (pChEMBL 6.909999847412109)
Descriptors: MW 540.71, ALogP 5.47, HBA 6, HBD 1, PSA 72.26, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2c3cc(F)c(F)cc3-c3n[nH]cc3C2C2CC2)cc1
InChIKey: LSUGDVXHXZWRSM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.41, ALogP 3.92, HBA 5, HBD 1, PSA 109.2, QED 0.5
Compound (SMILES): CC1c2c[nH]nc2-c2cc(Cl)sc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: JSAGQJSPFXXMGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 433.86, ALogP 5.08, HBA 4, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): N#Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: MVFYGFLALFZAHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 444.44, ALogP 4.63, HBA 4, HBD 1, PSA 89.85, QED 0.64
Compound (SMILES): Cc1ccc(CCCCN2CCC(C(O)c3ccccc3)CC2)cc1
InChIKey: RGGWURWNJUDTIH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHO cell by Betaplate scintillation counting
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.51, ALogP 4.76, HBA 2, HBD 1, PSA 23.47, QED 0.74