lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QSIHBCOELYBZFI-VHDTVBMRSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1118.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](CN2CCc3ccccc3C2)CC1
InChIKey: PFJXVYZMCGALGZ-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 344.5, ALogP 4.13, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CN2CCc3ccccc3C2)CC1
InChIKey: FJLFQHMTMGDZCN-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 358.53, ALogP 4.38, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CCN2CCc3ccccc3C2)CC1
InChIKey: ZPIPOBYWEXESSF-MSEWRSJXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 358.53, ALogP 4.52, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
InChIKey: JBBWXRZCIQADQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.48, ALogP 4.63, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](CCN2CCc3ccccc3C2)CC1
InChIKey: UNJDLBOQEKJGAH-UWUNEBHHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 329.49, ALogP 3.26, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCN2CCc3ccc([N+](=O)[O-])cc3C2)CC1
InChIKey: XOSFZMMMGNXEFV-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 403.52, ALogP 4.43, HBA 5, HBD 1, PSA 84.71, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(C#N)cc3C2)CC1
InChIKey: RDLNNBSDNFNODH-CYWCHRQTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 383.54, ALogP 4.39, HBA 4, HBD 1, PSA 65.36, QED 0.84
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(C#N)cc3C2)CC1
InChIKey: MDNAENMGHFQWFO-UKIBZPOASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 325.46, ALogP 3, HBA 3, HBD 1, PSA 56.13, QED 0.93
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCN2CCCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: AUOJOHFXEIGMEC-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 470.49, ALogP 5.98, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: LDQCWGIXZGDJNL-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.46, ALogP 5.59, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](CN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: RTTAPDGDCXXJHV-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.43, ALogP 5.2, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: PEZCNTUYUBESMV-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 456.46, ALogP 5.45, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: LDQCWGIXZGDJNL-HDICACEKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 456.46, ALogP 5.59, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CN(C)C(=O)NC[C@H]1CC[C@H](CN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: ATFLUEAKGONIBT-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 427.42, ALogP 4.19, HBA 3, HBD 1, PSA 38.82, QED 0.77
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: KPWSJANDNDDRMB-CALCHBBNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)Nc3ccccn3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: JFSLOZHMGUEVQJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.58, ALogP 5.87, HBA 5, HBD 3, PSA 106.49, QED 0.43
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: BPOAALXUMAXZIT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 447.58, ALogP 4.69, HBA 5, HBD 2, PSA 94.04, QED 0.69
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCS(=O)(=O)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: HKYNFPUDKGPKDB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 495.65, ALogP 4.09, HBA 6, HBD 2, PSA 118.95, QED 0.64
Compound (SMILES): CN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: PABZNWOXICIOPN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 460.63, ALogP 4.61, HBA 5, HBD 2, PSA 88.05, QED 0.68
Compound (SMILES): CCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: ZNXXPZKXDKVVIC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 474.65, ALogP 5, HBA 5, HBD 2, PSA 88.05, QED 0.62
Compound (SMILES): CC(=O)N1CCN(C(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: LCNJPGQTVUJHBZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 488.64, ALogP 4.53, HBA 5, HBD 2, PSA 105.12, QED 0.64
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCN(CCO)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: AWROSJBGNHPYIE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 490.65, ALogP 3.97, HBA 6, HBD 3, PSA 108.28, QED 0.54
Compound (SMILES): COCCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: MWSYDGNFQSXUAU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 504.68, ALogP 4.63, HBA 6, HBD 2, PSA 97.28, QED 0.54
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(Oc4ccccc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: GHXUABGHGUHIEC-ZVSWTSNUSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 435.48, ALogP 3.27, HBA 7, HBD 3, PSA 122.25, QED 0.54
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(OCc4ccccc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: UWFHUJVMOKFPIG-SMCSSUOZSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 449.51, ALogP 3.06, HBA 7, HBD 3, PSA 122.25, QED 0.5
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(Cc4ccccc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: OJEMVIMEIFDAFH-MSEDOFCGSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 433.51, ALogP 3.07, HBA 6, HBD 3, PSA 113.02, QED 0.55
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(CCc4ccccc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: SIOWZZKDNIRBGK-XVCREQKPSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 447.54, ALogP 3.26, HBA 6, HBD 3, PSA 113.02, QED 0.51
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)nc1N1CCC(NCc2ccc(F)cc2)CC1
InChIKey: MMQRGBSSXPYEFJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) after 2 hrs
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 439.56, ALogP 4.88, HBA 6, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: AIMWCYZEKOOAKG-JTQLQIEISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.4, ALogP 2.49, HBA 4, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2nc(N)sc2C1
InChIKey: OPCHXZNGOYKFPJ-JQWIXIFHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.49, ALogP 2.1, HBA 6, HBD 2, PSA 97.55, QED 0.84
Compound (SMILES): Cl.Cl.Nc1nc2c(s1)C[C@@H](NC(=O)[C@@H]1CCCN1)CC2
InChIKey: QTKCIOLFYDHNAJ-VZIDAPDWSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.37, ALogP 0.45, HBA 5, HBD 3, PSA 80.04, QED 0.73
Compound (SMILES): Cn1cccc1C(=O)N[C@H]1CCc2nc(N)sc2C1
InChIKey: JNFQGNNJCPRLFH-QMMMGPOBSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.37, ALogP 1.35, HBA 5, HBD 2, PSA 72.94, QED 0.87
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1ccco1)CC2
InChIKey: BQXCSESDVDALSV-ZETCQYMHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.32, ALogP 1.61, HBA 5, HBD 2, PSA 81.15, QED 0.86
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NCc1ccc[nH]1)CC2
InChIKey: FSDSCIFVFZAKMK-QMMMGPOBSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.35, ALogP 1.7, HBA 4, HBD 3, PSA 66.73, QED 0.77
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1ccc[nH]1)CC2
InChIKey: IBNFUXFWCOVOHE-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 by automated patch clamp electrophysiology assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.37, ALogP 1.59, HBA 4, HBD 3, PSA 83.8, QED 0.8
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1cc(Br)c[nH]1)CC2
InChIKey: MYQPPJPFDPDLOC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.26, ALogP 2.35, HBA 4, HBD 3, PSA 83.8, QED 0.79
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: VALBVPDTALTKAF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.16, ALogP 3.11, HBA 4, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: ZNAGOGJXYGJLEM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.43, ALogP 2.74, HBA 4, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1CCc2nc(N)sc2C1
InChIKey: QKXWPQGVSJQBDG-YUZLPWPTSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.51, ALogP 2.35, HBA 6, HBD 2, PSA 97.55, QED 0.84
Compound (SMILES): Cl.Cl.Nc1nc2c(s1)CC(CNC(=O)[C@@H]1CCCN1)CC2
InChIKey: VUAHISPVYZJISX-ZHLJYLQZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.4, ALogP 0.7, HBA 5, HBD 3, PSA 80.04, QED 0.76
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1ccc[nH]1)CC2
InChIKey: ZKLOSMHXLGELFE-ZETCQYMHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.34, ALogP 1.34, HBA 4, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c[nH]1)CC2
InChIKey: FSDKHDIOBLPZEK-ZETCQYMHSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 by automated patch clamp electrophysiology assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 341.23, ALogP 2.1, HBA 4, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: JLONQDUHUFTMRG-YFKPBYRVSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.13, ALogP 2.87, HBA 4, HBD 3, PSA 83.8, QED 0.7
Compound (SMILES): CCn1c(=O)n(C)s/c1=N\CCC1CCN(Cc2ccccc2)CC1
InChIKey: XWIRRJCYPXRQNW-ZZEZOPTASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) by Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.53, ALogP 2.47, HBA 6, HBD 0, PSA 42.53, QED 0.79
Compound (SMILES): CC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](OC(C)=O)[C@@H](C)N1.Cl
InChIKey: TXUOSKWTFYTNBN-VZOQGOGTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 367.57, ALogP 5.33, HBA 4, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): CC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](OC(=O)OC(C)(C)C)[C@@H](C)N1.Cl
InChIKey: BSAJWWYQZYPSGL-HZLAGBECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 425.65, ALogP 6.72, HBA 5, HBD 1, PSA 64.63, QED 0.25
Compound (SMILES): COc1cc2c3c(c1OC)/C1=C/C[C@H](O)C[C@@H](O)[C@H](O1)[C@@H]3N(C)CC2
InChIKey: OLOHLLRDMVSIEU-LOGUPIHKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE after 15 mins by spectrophotometric analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 347.41, ALogP 1.49, HBA 6, HBD 2, PSA 71.39, QED 0.84
Compound (SMILES): O=S(=O)(Nc1nccc2ccccc12)c1ccccc1
InChIKey: KVYHYIZLSKLRHC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.34, ALogP 3.04, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CO)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: YGDBILPOXJTBJQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 392.5, ALogP 4.4, HBA 4, HBD 3, PSA 101.8, QED 0.7
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: LLLBIEUKEVAJMI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 461.61, ALogP 4.74, HBA 5, HBD 2, PSA 94.04, QED 0.65
Compound (SMILES): CC(=O)N1CCN(CC(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: DALZRKQIMZJIKH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 502.66, ALogP 4.57, HBA 5, HBD 2, PSA 105.12, QED 0.6
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CN3CCS(=O)(=O)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: SREKLVZBGOOWFZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 509.68, ALogP 4.14, HBA 6, HBD 2, PSA 118.95, QED 0.6
Compound (SMILES): COCCNCC(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: FOWKLHQOYBAAQY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 449.6, ALogP 4.64, HBA 5, HBD 3, PSA 102.83, QED 0.48
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CNCCS(C)(=O)=O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: YHNSOVKRVXWDLY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.67, ALogP 4.04, HBA 6, HBD 3, PSA 127.74, QED 0.45
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CN3CCN(CCO)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: VZBIYJBIGRPSOL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 504.68, ALogP 4.01, HBA 6, HBD 3, PSA 108.28, QED 0.5
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)NCCN3CCOCC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: LPSHFMAZVFWNPX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 490.65, ALogP 4.28, HBA 6, HBD 3, PSA 106.07, QED 0.51
Compound (SMILES): CC(=O)NCCNC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: LTFWKFKMJBATIG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462.6, ALogP 4.09, HBA 5, HBD 4, PSA 122.7, QED 0.44
Compound (SMILES): CC1(C)CC=C(c2cc(CCN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: KVTCLWZZBAIUNQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 433.56, ALogP 4, HBA 5, HBD 2, PSA 94.04, QED 0.72
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)n1
InChIKey: OVRWOXAUBMLRHV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 364.41, ALogP 3.51, HBA 4, HBD 3, PSA 118.87, QED 0.72
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCC(N)=O)cc2C2=CCCCC2)n1
InChIKey: VMGGYSQUCLDMQG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 363.42, ALogP 2.91, HBA 4, HBD 3, PSA 124.66, QED 0.73
Compound (SMILES): CC1(C)CC=C(c2cc(CCC(N)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: UCMNQANAVJHVEC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.48, ALogP 3.55, HBA 4, HBD 3, PSA 124.66, QED 0.7
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCS(N)(=O)=O)cc2C2=CCCCC2)n1
InChIKey: WQLYJHDWSZURLE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 399.48, ALogP 2.32, HBA 5, HBD 3, PSA 141.73, QED 0.68
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(CN3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIKey: KSSUPGRPFLARDM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.48, ALogP 3.32, HBA 5, HBD 2, PSA 94.04, QED 0.82
Compound (SMILES): CC1(C)CC=C(c2cc(CN3CCN(CCO)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: ZRBHOXZJRFQVDF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 462.6, ALogP 3.24, HBA 6, HBD 3, PSA 108.28, QED 0.58
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIKey: OAHQBHZVIMWXNT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 455.54, ALogP 2.65, HBA 6, HBD 2, PSA 128.18, QED 0.69
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(Cc3nnn[nH]3)cc2C2=CCCCC2)n1
InChIKey: CQSWZTZGMHRGQZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 374.41, ALogP 2.59, HBA 6, HBD 3, PSA 136.03, QED 0.63
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NCc1ccc(-c2ccccc2)s1
InChIKey: YGESIWUHRSIYRB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 348.45, ALogP 3.5, HBA 5, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NCc1ccc(-c2cccc(C#N)c2)cc1
InChIKey: VFQZKSKRYNSNAS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.43, ALogP 3.31, HBA 5, HBD 1, PSA 95.99, QED 0.75
Compound (SMILES): COc1ccc(C#N)cc1-c1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: KGDQHXQPIXGHBQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 397.46, ALogP 3.32, HBA 6, HBD 1, PSA 105.22, QED 0.68
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NCc1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: AWBFLZBJDMPRMM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 2029 nM (pChEMBL 5.690000057220459)
Descriptors: MW 385.45, ALogP 2.54, HBA 5, HBD 2, PSA 115.29, QED 0.68
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NCc1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1
InChIKey: QQPUXLHROOOOCT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 1393 nM (pChEMBL 5.860000133514404)
Descriptors: MW 435.53, ALogP 2.81, HBA 6, HBD 2, PSA 118.37, QED 0.59
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NCc1ccc(-c2cccnc2)cc1.O=C(O)C(F)(F)F
InChIKey: ALZJDVQVVGBPID-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 343.41, ALogP 2.83, HBA 5, HBD 1, PSA 85.09, QED 0.77
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NCc1ccc(-c2cncc(C#N)c2)cc1
InChIKey: HDRANTGHBHOYTB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 1974 nM (pChEMBL 5.710000038146973)
Descriptors: MW 368.42, ALogP 2.7, HBA 6, HBD 1, PSA 108.88, QED 0.74
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NCc1ccc(-n2ccnc2C)cc1.O=C(O)C(F)(F)F
InChIKey: ARSUMMIBOZBDAC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 4698 nM (pChEMBL 5.329999923706055)
Descriptors: MW 346.41, ALogP 2.26, HBA 6, HBD 1, PSA 90.02, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCc2ccc(-n3ccnc3C)cc2)c(C)c1.O=C(O)C(F)(F)F
InChIKey: QZGHRKKSCWDWSW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 369.49, ALogP 3.58, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cc1ccccc1S(=O)(=O)NCc1ccc(-n2ccnc2C)cc1.O=C(O)C(F)(F)F
InChIKey: IQHGMRIWIUYTOZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 341.44, ALogP 2.97, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cc1nccn1-c1ccc(CNS(=O)(=O)c2ccccc2Cl)cc1.O=C(O)C(F)(F)F
InChIKey: KSLIKDQDFNMISN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.85, ALogP 3.31, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1nccn1-c1ccc(CNS(=O)(=O)c2ccccc2F)cc1.O=C(O)C(F)(F)F
InChIKey: ZMBKJGFWRKQGQG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 1844 nM (pChEMBL 5.730000019073486)
Descriptors: MW 345.4, ALogP 2.8, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): Cc1nccn1-c1ccc(CNS(=O)(=O)c2ccc(F)cc2F)cc1.O=C(O)C(F)(F)F
InChIKey: SAMSXIMRJPXIGX-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 2086 nM (pChEMBL 5.679999828338623)
Descriptors: MW 363.39, ALogP 2.94, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1nccn1-c1ccc(CNS(=O)(=O)c2cc(F)ccc2F)cc1
InChIKey: FXEJEZMKUPYQJG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.39, ALogP 2.94, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1nccn1-c1ccc(CNS(=O)(=O)c2cc(F)ccc2F)cc1F
InChIKey: RJTJGOMFMVCSBH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 381.38, ALogP 3.08, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): Cc1cn(-c2ccc(CNS(=O)(=O)c3cc(F)ccc3F)cc2)c(C)n1
InChIKey: RBPRPTLMEWSCMU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor ligand binding domain expressed in human Huh7 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.42, ALogP 3.25, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CCN(CC)CC(=O)N[C@@H]1CC[C@@H](C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](c2ccc(Br)cc2)C1
InChIKey: JMSGNVAFJFRXTL-NLDZOOGBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 612.56, ALogP 6.34, HBA 3, HBD 2, PSA 61.44, QED 0.28
Compound (SMILES): O=C([C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: IYAVTZWBGCXXFI-OCBJUFRSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 559.55, ALogP 5.86, HBA 3, HBD 0, PSA 32.78, QED 0.39
Compound (SMILES): CN(C(=O)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)C(c1ccccc1)c1ccccc1
InChIKey: MWKDCAHKUKXUGT-NLDZOOGBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 547.54, ALogP 6.28, HBA 3, HBD 0, PSA 32.78, QED 0.36
Compound (SMILES): CC(C)(NC(=O)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)c1ccccc1
InChIKey: NONRVPNJLXKMCJ-SMIHKQSGSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 485.47, ALogP 5.09, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)c1ccc(F)cc1
InChIKey: YVDZLBQGUSUPTC-YABBVRICSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 489.43, ALogP 5.05, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): C[C@@H](NC(=O)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)c1ccc(F)cc1
InChIKey: YVDZLBQGUSUPTC-BMZZKGLRSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 489.43, ALogP 5.05, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1
InChIKey: AMFLRSGHEOLETB-YABBVRICSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 505.88, ALogP 5.56, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: AXXCMOIEGOZRPQ-FCEKVYKBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 602.4, ALogP 7.25, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): O=C(NC(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: WOSGPVNODROINW-FCEKVYKBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 569.49, ALogP 6.22, HBA 3, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): O=C(NC(c1ccncc1)c1ccc(F)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: RTADBSPAHNCVJT-WRENHGGMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 552.49, ALogP 5.47, HBA 4, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): O=C(NC(c1ccncc1)c1ccc(Cl)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: GHTSQNCNYKPRQH-WRENHGGMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 568.94, ALogP 5.99, HBA 4, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): Cc1cc(C(NC(=O)[C@@H]2CC[C@@H](N3CCOCC3)C[C@H]2c2ccc(Br)cc2)c2ccc(Cl)cc2)ccn1
InChIKey: UGTLPOPMRFSDFF-HFVNIMEJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 582.97, ALogP 6.3, HBA 4, HBD 1, PSA 54.46, QED 0.37
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccncc1Cl)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: IRIWJXZITBMJPY-WUPXWNJFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 603.39, ALogP 6.64, HBA 4, HBD 1, PSA 54.46, QED 0.34
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccnc(F)c1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: ABJSOROVZZKJGI-OCYUSGCXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 586.93, ALogP 6.13, HBA 4, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccc(F)cn1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: GZCPBKYTXSPNQJ-OCYUSGCXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 586.93, ALogP 6.13, HBA 4, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1cnccn1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: ZYRYGROQEGIXCQ-ZMZXHRNFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 569.93, ALogP 5.38, HBA 5, HBD 1, PSA 67.35, QED 0.43
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ncccn1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: IFBVQKSJPHIBDN-DYXQDRAXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 569.93, ALogP 5.38, HBA 5, HBD 1, PSA 67.35, QED 0.43
Compound (SMILES): Cc1ccccc1C1CC(NCc2ccc(Cl)cc2)CCC1C(=O)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: IIXUBHOQXODODU-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 549.16, ALogP 7.52, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): Cc1ccccc1[C@H]1C[C@@H](NCc2ccc(Cl)cc2)CC[C@@H]1C(=O)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: IIXUBHOQXODODU-FZCBKRAZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 549.16, ALogP 7.52, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): Cc1ccccc1[C@H]1C[C@H](NCc2ccc(Cl)cc2)CC[C@@H]1C(=O)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: IIXUBHOQXODODU-PNIVXLCQSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 549.16, ALogP 7.52, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccccc1
InChIKey: UYLZHMAXLJBXOB-FCEKVYKBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.61, ALogP 5.18, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: FHIVYCWZQDBZIS-FCEKVYKBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 533.51, ALogP 5.94, HBA 3, HBD 1, PSA 41.57, QED 0.43