lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C/C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C/C=C/C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: RATRRVRGHOXNQU-USTOHRNASA-L
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 696.98, ALogP 6.81, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): CC(=O)OCC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CCOC(C)=O)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: UKZPDTRKIBHQLP-JKBBQUHLSA-L
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 760.98, ALogP 4.79, HBA 8, HBD 0, PSA 77.54, QED 0.23
Compound (SMILES): C1=CC([N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(C7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)CCC1.[Br-].[Br-]
InChIKey: MBYMMLFMGIPHJE-CGYIOGRBSA-L
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 749.06, ALogP 7.88, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): C1=C2C[N+]3(Cc4ccccc4)CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CC[N+]8(Cc9ccccc9)CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@@H]78)N5c1ccccc1)[C@H]2C[C@@H]43.[Br-].[Br-]
InChIKey: RYIMMAUZEHWVRP-JJDXUFKPSA-L
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 769.05, ALogP 8.06, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(OC)c(OC)c7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1OC.[Cl-].[Cl-]
InChIKey: MMIPHEFKLSFNNB-MWGLOKQDSA-L
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 889.15, ALogP 8.1, HBA 8, HBD 0, PSA 61.86, QED 0.12
Compound (SMILES): Brc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(Br)cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: PYVYQZKNFYHFNG-XSHQRCBMSA-L
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 926.84, ALogP 9.59, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc([N+](=O)[O-])cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: HCPLJHRNFWGIEM-XSHQRCBMSA-L
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 859.04, ALogP 7.88, HBA 8, HBD 0, PSA 111.22, QED 0.08
Compound (SMILES): OC/C=C1/CN2CC[C@H]3[C@@H]2C[C@@H]1/C1=C/N2c4ccccc4[C@@]45CCN6CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@H]65)N(c2ccccc2)[C@@H]13
InChIKey: VVWIDIIMLHNFOH-SBUQLOQDSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.78, ALogP 4.54, HBA 6, HBD 1, PSA 42.42, QED 0.52
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@@H](C[C@@H]31)/C(=C\CO)C2.[I-].[I-]
InChIKey: SJGFHXJCUGAPEE-FSEYQHDASA-L
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 616.85, ALogP 4.82, HBA 4, HBD 1, PSA 35.94, QED 0.39
Compound (SMILES): OC/C=C1/C[N+]2(C3C=CCCC3)CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C9C=CCCC9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@H]1C[C@@H]32.[Br-].[Br-]
InChIKey: HIKALAMHAXPLDW-RCCNGQCQSA-L
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 749.06, ALogP 7.78, HBA 4, HBD 1, PSA 35.94, QED 0.26
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc(OC)c(OC)c%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1OC.[Cl-].[Cl-]
InChIKey: SSDBSZARTBSRRD-KTQKYGKGSA-L
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 889.15, ALogP 8, HBA 8, HBD 1, PSA 72.86, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CCC4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc([N+](=O)[O-])cc%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1.[Br-].[Br-]
InChIKey: JKQCYYLFNPUCJQ-WZHDNETFSA-L
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 859.04, ALogP 7.78, HBA 8, HBD 1, PSA 122.22, QED 0.08
Compound (SMILES): C[N+](C)(Cc1ccc([N+](=O)[O-])cc1)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: AKEMSLQKCWUTEN-UHFFFAOYSA-L
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 644.78, ALogP 7.38, HBA 6, HBD 0, PSA 96.14, QED 0.09
Compound (SMILES): C[N+]12CCC34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.[Cl-].[Cl-]
InChIKey: UAMHUVZCGJSLHZ-ICRMOYGQSA-L
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.83, ALogP 4.36, HBA 4, HBD 2, PSA 46.94, QED 0.39
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
InChIKey: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.59, ALogP 2.91, HBA 3, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
InChIKey: KMNCFOUKJYOZIF-KRWDZBQOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3b
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 507.98, ALogP 5.24, HBA 8, HBD 2, PSA 101.75, QED 0.33
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ONXROKMQGCSOMG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 by scintiplate assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 427.27, ALogP 5.63, HBA 5, HBD 3, PSA 89.42, QED 0.38
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 67410 nM (pChEMBL 4.170000076293945)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
InChIKey: DTMZXHDQZQLTHA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VFTRKSBEFQDZKX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human Gi1alpha-coupled GPR84 expressed in baculovirus infected Sf9 insect cells assessed as stimulation of [35S]GTPgammaS binding measured after 30 mins by liquid scintillation counting method
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 246.31, ALogP 4.24, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1
InChIKey: DLMOVPAUHQQYHA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.24, ALogP 1.09, HBA 6, HBD 3, PSA 107.97, QED 0.72
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of full-length human 11beta-HSD2 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 2 hr by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: OOCDOHDNMUQTAH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by radiometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 549.63, ALogP 5.27, HBA 7, HBD 4, PSA 117.95, QED 0.24
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: UWHWQUTVFLDMPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant SGK by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.69, ALogP 6.01, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Binding constant for STK16 kinase domain
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
InChIKey: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.59, ALogP 2.91, HBA 3, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
InChIKey: KMNCFOUKJYOZIF-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5p25
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 507.98, ALogP 5.24, HBA 8, HBD 2, PSA 101.75, QED 0.33
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ONXROKMQGCSOMG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P52564
Assay: Inhibition of human MKK6 by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.27, ALogP 5.63, HBA 5, HBD 3, PSA 89.42, QED 0.38
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
InChIKey: DTMZXHDQZQLTHA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VFTRKSBEFQDZKX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human HA-tagged GPR84 stably expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding measured after 30 mins by liquid scintillation counting method
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 246.31, ALogP 4.24, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1
InChIKey: DLMOVPAUHQQYHA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Dose Response Cell-based Assay for Inhibitors of Wee1 Degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 1842 nM (pChEMBL 5.735000133514404)
Descriptors: MW 286.24, ALogP 1.09, HBA 6, HBD 3, PSA 107.97, QED 0.72
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 overexpressed in HEK293 cells using [3H]-cortisone as substrate assessed as formation of [3H]-cortisol using [3H]cortisone by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: OOCDOHDNMUQTAH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 by radiometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 549.63, ALogP 5.27, HBA 7, HBD 4, PSA 117.95, QED 0.24
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: UWHWQUTVFLDMPJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant SRC by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.69, ALogP 6.01, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
Assay: Binding constant for PCTK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): C1=C2CN3CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CCN8CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@H]87)N5c1ccccc1)[C@H]2C[C@@H]43
InChIKey: VDEOWAISRHKINC-MPCDFULNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 586.78, ALogP 4.63, HBA 6, HBD 0, PSA 31.42, QED 0.45
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[I-].[I-]
InChIKey: VJSCAPXAYUYCDD-MBOLQDAKSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201 cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 616.85, ALogP 4.92, HBA 4, HBD 0, PSA 24.94, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CCN5CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@H]53)N4c1ccccc1.[Br-]
InChIKey: FPNPHDMTUDVXEY-ITAXXUCMSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 627.85, ALogP 5.33, HBA 5, HBD 0, PSA 28.18, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CC=C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: FUSIITLPTACWMA-XYRKINJJSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 668.93, ALogP 6.03, HBA 4, HBD 0, PSA 24.94, QED 0.29
Compound (SMILES): C/C=C/C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C/C=C/C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: RATRRVRGHOXNQU-USTOHRNASA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 696.98, ALogP 6.81, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): CC(=O)OCC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CCOC(C)=O)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: UKZPDTRKIBHQLP-JKBBQUHLSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 760.98, ALogP 4.79, HBA 8, HBD 0, PSA 77.54, QED 0.23
Compound (SMILES): C1=CC([N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(C7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)CCC1.[Br-].[Br-]
InChIKey: MBYMMLFMGIPHJE-CGYIOGRBSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201 cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 749.06, ALogP 7.88, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): C1=C2C[N+]3(Cc4ccccc4)CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CC[N+]8(Cc9ccccc9)CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@@H]78)N5c1ccccc1)[C@H]2C[C@@H]43.[Br-].[Br-]
InChIKey: RYIMMAUZEHWVRP-JJDXUFKPSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 769.05, ALogP 8.06, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(OC)c(OC)c7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1OC.[Cl-].[Cl-]
InChIKey: MMIPHEFKLSFNNB-MWGLOKQDSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 889.15, ALogP 8.1, HBA 8, HBD 0, PSA 61.86, QED 0.12
Compound (SMILES): Brc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(Br)cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: PYVYQZKNFYHFNG-XSHQRCBMSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 926.84, ALogP 9.59, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc([N+](=O)[O-])cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: HCPLJHRNFWGIEM-XSHQRCBMSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 859.04, ALogP 7.88, HBA 8, HBD 0, PSA 111.22, QED 0.08
Compound (SMILES): OC/C=C1/CN2CC[C@H]3[C@@H]2C[C@@H]1/C1=C/N2c4ccccc4[C@@]45CCN6CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@H]65)N(c2ccccc2)[C@@H]13
InChIKey: VVWIDIIMLHNFOH-SBUQLOQDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 586.78, ALogP 4.54, HBA 6, HBD 1, PSA 42.42, QED 0.52
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@@H](C[C@@H]31)/C(=C\CO)C2.[I-].[I-]
InChIKey: SJGFHXJCUGAPEE-FSEYQHDASA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201 cells
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 616.85, ALogP 4.82, HBA 4, HBD 1, PSA 35.94, QED 0.39
Compound (SMILES): OC/C=C1/C[N+]2(C3C=CCCC3)CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C9C=CCCC9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@H]1C[C@@H]32.[Br-].[Br-]
InChIKey: HIKALAMHAXPLDW-RCCNGQCQSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 749.06, ALogP 7.78, HBA 4, HBD 1, PSA 35.94, QED 0.26
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc(OC)c(OC)c%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1OC.[Cl-].[Cl-]
InChIKey: SSDBSZARTBSRRD-KTQKYGKGSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 889.15, ALogP 8, HBA 8, HBD 1, PSA 72.86, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CCC4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc([N+](=O)[O-])cc%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1.[Br-].[Br-]
InChIKey: JKQCYYLFNPUCJQ-WZHDNETFSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 859.04, ALogP 7.78, HBA 8, HBD 1, PSA 122.22, QED 0.08
Compound (SMILES): C[N+](C)(Cc1ccc([N+](=O)[O-])cc1)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: AKEMSLQKCWUTEN-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 644.78, ALogP 7.38, HBA 6, HBD 0, PSA 96.14, QED 0.09
Compound (SMILES): C[N+]12CCC34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.[Cl-].[Cl-]
InChIKey: UAMHUVZCGJSLHZ-ICRMOYGQSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 614.83, ALogP 4.36, HBA 4, HBD 2, PSA 46.94, QED 0.39
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
InChIKey: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.59, ALogP 2.91, HBA 3, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
InChIKey: KMNCFOUKJYOZIF-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 507.98, ALogP 5.24, HBA 8, HBD 2, PSA 101.75, QED 0.33
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ONXROKMQGCSOMG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by ELISA
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 427.27, ALogP 5.63, HBA 5, HBD 3, PSA 89.42, QED 0.38
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
InChIKey: DTMZXHDQZQLTHA-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VFTRKSBEFQDZKX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human Gi1alpha-coupled GPR84 expressed in baculovirus infected Sf9 insect cells assessed as stimulation of [35S]GTPgammaS binding measured after 30 mins by top-count liquid scintillation counting method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 246.31, ALogP 4.24, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1
InChIKey: DLMOVPAUHQQYHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.24, ALogP 1.09, HBA 6, HBD 3, PSA 107.97, QED 0.72
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase
Measurement: IC50 = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: OOCDOHDNMUQTAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against HeLa cells by MTS assay
Measurement: EC50 > 59300 nM (pChEMBL 4.2270002365112305)
Descriptors: MW 549.63, ALogP 5.27, HBA 7, HBD 4, PSA 117.95, QED 0.24
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: UWHWQUTVFLDMPJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant cKit by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.69, ALogP 6.01, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding constant for DDR2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): C1=C2CN3CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CCN8CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@H]87)N5c1ccccc1)[C@H]2C[C@@H]43
InChIKey: VDEOWAISRHKINC-MPCDFULNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 586.78, ALogP 4.63, HBA 6, HBD 0, PSA 31.42, QED 0.45
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[I-].[I-]
InChIKey: VJSCAPXAYUYCDD-MBOLQDAKSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201 cells
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 616.85, ALogP 4.92, HBA 4, HBD 0, PSA 24.94, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CCN5CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@H]53)N4c1ccccc1.[Br-]
InChIKey: FPNPHDMTUDVXEY-ITAXXUCMSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 627.85, ALogP 5.33, HBA 5, HBD 0, PSA 28.18, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CC=C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: FUSIITLPTACWMA-XYRKINJJSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 668.93, ALogP 6.03, HBA 4, HBD 0, PSA 24.94, QED 0.29
Compound (SMILES): C/C=C/C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C/C=C/C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: RATRRVRGHOXNQU-USTOHRNASA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 696.98, ALogP 6.81, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): CC(=O)OCC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CCOC(C)=O)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: UKZPDTRKIBHQLP-JKBBQUHLSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 760.98, ALogP 4.79, HBA 8, HBD 0, PSA 77.54, QED 0.23
Compound (SMILES): C1=CC([N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(C7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)CCC1.[Br-].[Br-]
InChIKey: MBYMMLFMGIPHJE-CGYIOGRBSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201 cells
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 749.06, ALogP 7.88, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): C1=C2C[N+]3(Cc4ccccc4)CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CC[N+]8(Cc9ccccc9)CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@@H]78)N5c1ccccc1)[C@H]2C[C@@H]43.[Br-].[Br-]
InChIKey: RYIMMAUZEHWVRP-JJDXUFKPSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 769.05, ALogP 8.06, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(OC)c(OC)c7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1OC.[Cl-].[Cl-]
InChIKey: MMIPHEFKLSFNNB-MWGLOKQDSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 889.15, ALogP 8.1, HBA 8, HBD 0, PSA 61.86, QED 0.12
Compound (SMILES): Brc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(Br)cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: PYVYQZKNFYHFNG-XSHQRCBMSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 926.84, ALogP 9.59, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc([N+](=O)[O-])cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: HCPLJHRNFWGIEM-XSHQRCBMSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201 cells
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 859.04, ALogP 7.88, HBA 8, HBD 0, PSA 111.22, QED 0.08
Compound (SMILES): OC/C=C1/CN2CC[C@H]3[C@@H]2C[C@@H]1/C1=C/N2c4ccccc4[C@@]45CCN6CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@H]65)N(c2ccccc2)[C@@H]13
InChIKey: VVWIDIIMLHNFOH-SBUQLOQDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 586.78, ALogP 4.54, HBA 6, HBD 1, PSA 42.42, QED 0.52
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@@H](C[C@@H]31)/C(=C\CO)C2.[I-].[I-]
InChIKey: SJGFHXJCUGAPEE-FSEYQHDASA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201 cells
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 616.85, ALogP 4.82, HBA 4, HBD 1, PSA 35.94, QED 0.39
Compound (SMILES): OC/C=C1/C[N+]2(C3C=CCCC3)CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C9C=CCCC9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@H]1C[C@@H]32.[Br-].[Br-]
InChIKey: HIKALAMHAXPLDW-RCCNGQCQSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 749.06, ALogP 7.78, HBA 4, HBD 1, PSA 35.94, QED 0.26