lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: XWJNWIRKHFAHNU-TXEJJXNPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.37, ALogP 0.92, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@@H]3CNC[C@@H](C3)C2)c1
InChIKey: AZJDURDSAAETFU-BETUJISGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.38, ALogP 0.79, HBA 4, HBD 1, PSA 73.2, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: FBXOWKVSPTZION-BETUJISGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.39, ALogP 1.23, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: WTGTUULMPPUNIJ-BETUJISGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.38, ALogP 0.79, HBA 4, HBD 1, PSA 73.2, QED 0.87
Compound (SMILES): Cl.O=S(=O)(c1ccc(Br)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NKIRUXBHNLMMRU-NJJJQDLFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 345.26, ALogP 1.68, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: DSEDACYVHWKFBD-PHIMTYICSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.36, ALogP 0.82, HBA 5, HBD 1, PSA 92.55, QED 0.66
Compound (SMILES): CN(C)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: RMEICKOQNVLWNN-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 499.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 197.28, ALogP 0.21, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CCN(CC)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: PHYURZQRZKJEQM-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 225.34, ALogP 0.99, HBA 2, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): O=C(N1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: ZJOSLPFWTDWQLI-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.32, ALogP 0.74, HBA 2, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C(N1CCOCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: OEGRTGSOODWZQM-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 239.32, ALogP -0.02, HBA 3, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): O=C(N1CCC(Cc2ccccc2)CC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: ZQFXQANBGBYDQG-YRHSHNQNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 327.47, ALogP 2.6, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CC(=O)N1C[C@@H]2C[C@@H](CN(C)C2)C1
InChIKey: SHEHHGYDWAHSHH-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 182.27, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): CCN1C[C@H]2C[C@@H](C1)CN(C(C)=O)C2
InChIKey: UPMLHDQEUSGTQG-PHIMTYICSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 196.29, ALogP 0.81, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCCN1C[C@H]2C[C@@H](C1)CN(C(C)=O)C2
InChIKey: YAYAXHRTFYNPLK-TXEJJXNPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 210.32, ALogP 1.2, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): O=C1CCCC2[C@H]3CNC[C@H](C3)CN12
InChIKey: KWVYCGMBGRYVQH-QIIDTADFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 194.28, ALogP 0.61, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CN1C[C@@H]2C[C@H](C1)C1CCCC(=O)N1C2
InChIKey: ONDDMIQCYQALKD-MTULOOOASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 208.3, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): C1NCC2CNCC1C2
InChIKey: PTPQJKANBKHDPM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 126.2, ALogP -0.18, HBA 2, HBD 2, PSA 24.06, QED 0.47
Compound (SMILES): c1ccc(CN2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: KAAITWOSDOCHEH-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 216.33, ALogP 1.73, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: ZFVNQMTWYYKBES-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 226.32, ALogP 1.46, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: PDBFJKYVVLJGLK-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat brain membrane fraction after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 3277.9 nM (pChEMBL 5.480000019073486)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: YOKFYQFSBOONTD-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat brain membrane fraction after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 795.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: NTZYVFVKJYBPJP-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat brain membrane fraction after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 230.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 196.29, ALogP 0.85, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: VWIFFPUZNUNFFD-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat brain membrane fraction after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 644.7 nM (pChEMBL 6.190000057220459)
Descriptors: MW 196.29, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: RDHBLGMTKTXYHR-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat brain membrane fraction after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 211.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 222.33, ALogP 1.24, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(CC1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: JVAJFYLNHJNFTM-KJSAPPNASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 236.36, ALogP 1.63, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: DGBBHTPLSRKOQP-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 236.36, ALogP 1.63, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NWMDITAFPASRMF-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 1.37, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: HDMZSOZFUWCAPB-KJSAPPNASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccccc1Cl)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: OOAJRAQSDJKGBU-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.76, ALogP 2.02, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccccc1[N+](=O)[O-])N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: DLQRCLQNTCMSIS-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 1.28, HBA 4, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cccc(F)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: XOWOYUKPVWWEQK-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 386.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 248.3, ALogP 1.51, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cccc(Cl)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SOGHPAZWLQTHFJ-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 264.76, ALogP 2.02, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cccc(C(F)(F)F)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FJHMWTRKRILWRK-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 147.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 298.31, ALogP 2.39, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cccc([N+](=O)[O-])c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: VYWUOMFUIWQVIP-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 1.28, HBA 4, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: HKRWBPHVBQHDKG-KJSAPPNASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: UYKYJGRACOOEEE-OFGJWSIKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 2.67, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(-c2ccccc2)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SSVNZEIMFZVJTR-DRURGDACSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 306.41, ALogP 3.04, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: JODNMBJSGFPDHC-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 248.3, ALogP 1.51, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(Cl)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: PXHQXSYZRUJECU-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.76, ALogP 2.02, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(Br)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: IUOWCWPBCXERHD-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.21, ALogP 2.13, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cl.O=C(c1ccc(O)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: JKDWSSNQWAFSGX-NJJJQDLFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 246.31, ALogP 1.07, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): N#Cc1ccc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: OAARBMJRRUJSEX-BETUJISGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.24, HBA 3, HBD 1, PSA 56.13, QED 0.82
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc([N+](=O)[O-])cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: GDZNWZDWKNNDST-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1726 nM (pChEMBL 5.760000228881836)
Descriptors: MW 275.31, ALogP 1.28, HBA 4, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)c(OC)c1.O=C(O)/C=C/C(=O)O
InChIKey: VFDUPBOYJMUYBB-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 290.36, ALogP 1.39, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cccnc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: MUYUSOHRWZFKLH-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 0.76, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cnccn1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NQEAZCVTKFTIQD-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.29, ALogP 0.16, HBA 4, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cncc(Br)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: KZQZIWMAJPYABZ-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.2, ALogP 1.53, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(Cl)nc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: REKVNYJCUMWYLK-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 265.74, ALogP 1.42, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccco1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NKNJTKRRALHHIN-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat brain membrane fraction after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cccs1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FCGMQAZTWZEIBP-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 236.34, ALogP 1.43, HBA 3, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cn1cccc1C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: DGTAOCZYMIUADL-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 661.6 nM (pChEMBL 6.179999828338623)
Descriptors: MW 233.32, ALogP 0.71, HBA 3, HBD 1, PSA 37.27, QED 0.78
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cc2ccccc2[nH]1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: DXJQCRWSJRNYFE-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 1.85, HBA 2, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1c[nH]c2ccccc12)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: IRMSZRHSNSAJHL-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 1.85, HBA 2, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: UOUCUBBYMWSEPL-TXEJJXNPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 269.35, ALogP 1.85, HBA 2, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): O=C(c1ccc2cn[nH]c2c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: RQYFGKBYTUNFII-PHIMTYICSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 205.07 nM (pChEMBL 6.690000057220459)
Descriptors: MW 270.34, ALogP 1.24, HBA 3, HBD 2, PSA 61.02, QED 0.82
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CNC(=O)c3cn4ccsc4n3)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: CNDLQBMTBSBAHK-UORFTKCHSA-N
Target: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q63T71
Assay: Binding affinity to Burkolderia pseudomallei IspF by surface plasmon resonance method
Measurement: Kd = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 392.4, ALogP -1.42, HBA 11, HBD 4, PSA 157, QED 0.42
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CNC(=O)c3ccnc4nc[nH]c34)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: KXIXXIKJCCIIIK-PMXXHBEXSA-N
Target: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q63T71
Assay: Binding affinity to Burkolderia pseudomallei IspF by surface plasmon resonance method
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.36, ALogP -1.85, HBA 10, HBD 5, PSA 181.27, QED 0.34
Compound (SMILES): c1ccc(COc2ccc3c(c2)CCN(CC2CC2)CC3)cc1
InChIKey: AQRDKFVOYVDLCT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.44, ALogP 4.08, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN1CCc2ccc(OCc3ccccc3)cc2CC1
InChIKey: JIJWOWLRXAWQQS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 267.37, ALogP 3.3, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): CC(C)CN1CCc2ccc(OCc3ccccc3)cc2CC1
InChIKey: MUNIRXMXIZQSSD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 309.45, ALogP 4.32, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(C)N1CCc2ccc(OCc3ccccc3)cc2CC1
InChIKey: IQMLRBCRTHOESS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 295.43, ALogP 4.07, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): c1ccc(COc2ccc3c(c2)CCN(Cc2ccccc2)CC3)cc1
InChIKey: VVUUNMWXRIBMQT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.47, ALogP 4.87, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): c1ccc(COc2ccc3c(c2)CCN(C2CC2)CC3)cc1
InChIKey: JWBLLFNVFYWTPH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 293.41, ALogP 3.83, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): c1ccc(COc2ccc3c(c2)CCN(C2CCCC2)CC3)cc1
InChIKey: IWPSIGJPCATAFI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 321.46, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): c1ccc(COc2ccc3c(c2)CCN(C2CCCCC2)CC3)cc1
InChIKey: KWXWOWYXTUGOEM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 335.49, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cn1c(=O)ccc2cc(COc3ccc4c(c3)CCN(C3CCC3)CC4)ccc21
InChIKey: JBIYYPWYTHJKBM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 388.51, ALogP 4.07, HBA 4, HBD 0, PSA 34.47, QED 0.68
Compound (SMILES): c1cc2c(cc1OCC1CCNCC1)CCN(C1CCC1)CC2
InChIKey: FZXJCOVWXQDATF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 314.47, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): c1cc2c(cc1OC1CCNCC1)CCN(C1CCC1)CC2
InChIKey: YLZVBZKBNMZJLE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 300.45, ALogP 2.77, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIKey: DMLHXMGQTILWCG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 378.54, ALogP 2.44, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIKey: VJJJIWZBFPZTLC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 439, ALogP 4.98, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N2CCC(Oc3ccc4c(c3)CCN(C3CCC3)CC4)CC2)no1
InChIKey: MYAXDFIQUFKCGW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 409.53, ALogP 3.62, HBA 5, HBD 0, PSA 58.81, QED 0.77
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)c1ccc2c(c1)OCO2
InChIKey: AVVIXBQVVAAVHK-QHCPKHFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.59, ALogP 3.67, HBA 6, HBD 1, PSA 63.27, QED 0.57
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CCN2
InChIKey: FZNOUKDDPFWMCE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 260.38, ALogP 2.91, HBA 3, HBD 1, PSA 24.5, QED 0.82
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CCNCC2
InChIKey: LABRWGKKPFQRIQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.44, ALogP 2.63, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3cccc(Br)c3)ccc12.Cl
InChIKey: IDCJBALWSWGWMJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.23, ALogP 3.85, HBA 4, HBD 1, PSA 51.47, QED 0.69
Compound (SMILES): CCCNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12.Cl
InChIKey: UKXUCAGOHCIQES-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 357.84, ALogP 4.53, HBA 4, HBD 1, PSA 51.47, QED 0.5
Compound (SMILES): CCCCNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12.Cl
InChIKey: UEHAYGZZWVKQRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.86, ALogP 4.92, HBA 4, HBD 1, PSA 51.47, QED 0.45
Compound (SMILES): O=c1cc(CN2CCCC2)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: IQAXYDKQNDVSOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.85, ALogP 4.62, HBA 4, HBD 0, PSA 42.68, QED 0.62
Compound (SMILES): Cc1nc2sc3cc(OCc4ccc5ccccc5n4)ccc3n2c1-c1ccncc1
InChIKey: KEEFSIHTRIQSSZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP/[3H]-cGMP as substrate after 30 mins by radiometric assay
Measurement: IC50 = 351.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 422.51, ALogP 6.05, HBA 6, HBD 0, PSA 52.31, QED 0.35
Compound (SMILES): c1ccc2nc(COc3ccc4c(c3)sc3nnc(-c5ccncc5)n34)ccc2c1
InChIKey: NUBOEAFHOOPVNW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP/[3H]-cGMP as substrate after 30 mins by radiometric assay
Measurement: IC50 = 666.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 409.47, ALogP 5.13, HBA 7, HBD 0, PSA 65.2, QED 0.4
Compound (SMILES): Cc1nc([C@@]23COC[C@@H]2C3)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12
InChIKey: LHXSMQCOWSYRHM-GKVSMKOHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP/[3H]-cGMP as substrate after 30 mins by radiometric assay
Measurement: IC50 = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 427.53, ALogP 5.27, HBA 6, HBD 0, PSA 48.65, QED 0.39
Compound (SMILES): Cc1nc(C2CNC2)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12
InChIKey: QCFZLAISQJIBFG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP/[3H]-cGMP as substrate after 30 mins by radiometric assay
Measurement: IC50 = 157.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.51, ALogP 4.67, HBA 6, HBD 1, PSA 51.45, QED 0.48
Compound (SMILES): CC(=O)N1CC(c2nc(C)c3sc4cc(OCc5ccc6ccccc6n5)ccc4n23)C1
InChIKey: LHMRESXYBUNTMV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP/[3H]-cGMP as substrate after 30 mins by radiometric assay
Measurement: IC50 = 6.73 nM (pChEMBL 8.170000076293945)
Descriptors: MW 442.54, ALogP 4.93, HBA 6, HBD 0, PSA 59.73, QED 0.4
Compound (SMILES): CC(=O)N1CCC(c2nc(C)c3sc4cc(OCc5ccc6ccccc6n5)ccc4n23)CC1
InChIKey: GQDBWLBHJWTAJW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP/[3H]-cGMP as substrate after 30 mins by radiometric assay
Measurement: IC50 = 8.96 nM (pChEMBL 8.050000190734863)
Descriptors: MW 470.6, ALogP 5.71, HBA 6, HBD 0, PSA 59.73, QED 0.34
Compound (SMILES): Cc1nc(-c2ccncc2)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12
InChIKey: IPIHCOBVERUXBV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP/[3H]-cGMP as substrate after 30 mins by radiometric assay
Measurement: IC50 = 4.85 nM (pChEMBL 8.3100004196167)
Descriptors: MW 422.51, ALogP 6.05, HBA 6, HBD 0, PSA 52.31, QED 0.35
Compound (SMILES): Cc1cc(-c2nc(C)c3sc4cc(OCc5ccc6ccccc6n5)ccc4n23)ccn1
InChIKey: VFSXDRSRPGCXGA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP/[3H]-cGMP as substrate after 30 mins by radiometric assay
Measurement: IC50 = 8.73 nM (pChEMBL 8.0600004196167)
Descriptors: MW 436.54, ALogP 6.36, HBA 6, HBD 0, PSA 52.31, QED 0.32
Compound (SMILES): Cc1nc(-c2ccnnc2)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12
InChIKey: HDIDBSJREVMLKD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP/[3H]-cGMP as substrate after 30 mins by radiometric assay
Measurement: IC50 = 13.85 nM (pChEMBL 7.860000133514404)
Descriptors: MW 423.5, ALogP 5.44, HBA 7, HBD 0, PSA 65.2, QED 0.38
Compound (SMILES): Cc1nc(C)c(-c2nc(C)c3sc4cc(OCc5ccc6ccccc6n5)ccc4n23)s1
InChIKey: KMFUVZBPWFRZJW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP/[3H]-cGMP as substrate after 30 mins by radiometric assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 456.6, ALogP 6.72, HBA 7, HBD 0, PSA 52.31, QED 0.3
Compound (SMILES): Cc1nc(C2CCOCC2)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12
InChIKey: QONZGIYSXVMJSD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP/[3H]-cGMP as substrate after 30 mins by radiometric assay
Measurement: IC50 = 7.45 nM (pChEMBL 8.130000114440918)
Descriptors: MW 429.55, ALogP 5.88, HBA 6, HBD 0, PSA 48.65, QED 0.36
Compound (SMILES): Cc1nc(C2CCOC2)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12
InChIKey: MUIMFGAVSXVUQB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP/[3H]-cGMP as substrate after 30 mins by radiometric assay
Measurement: IC50 = 18.48 nM (pChEMBL 7.730000019073486)
Descriptors: MW 415.52, ALogP 5.49, HBA 6, HBD 0, PSA 48.65, QED 0.39
Compound (SMILES): Cc1nc([C@]23COC[C@H]2C3)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12
InChIKey: LHXSMQCOWSYRHM-CRICUBBOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP/[3H]-cGMP as substrate after 30 mins by radiometric assay
Measurement: IC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 427.53, ALogP 5.27, HBA 6, HBD 0, PSA 48.65, QED 0.39
Compound (SMILES): CC(C)CCCC(C)CCOc1ccc(COc2cccc(O)c2C(=O)[O-])cc1.[K+]
InChIKey: JKVJFXHBGZSZIR-UHFFFAOYSA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Binding affinity to human 5-LOX using linoleic acid as substrate
Measurement: Ki = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 400.52, ALogP 5.9, HBA 4, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccnc2ccccc12
InChIKey: WDIYPFOLXZCCCR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 451.55, ALogP 5.93, HBA 4, HBD 0, PSA 49.15, QED 0.35
Compound (SMILES): CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccc2ccccc2c1
InChIKey: BUXKTTSVPVJBMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 98.8 nM (pChEMBL 7)
Descriptors: MW 450.56, ALogP 6.54, HBA 3, HBD 0, PSA 36.26, QED 0.32
Compound (SMILES): CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccc2c(c1)Cc1ccccc1-2
InChIKey: NPRAVFGRLGWYIO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 488.61, ALogP 6.95, HBA 3, HBD 0, PSA 36.26, QED 0.25
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN(C)CCCC3(c4ccc(F)cc4)OCc4cc(C#N)ccc43)ccc21
InChIKey: PVWATSQEKUHFAQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Allosteric modulation at wild-type human SERT site S2 expressed in african green monkey COS7 cells assessed as inhibition of [3H]citalopram dissociation at 30 uM by scintillation counting analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 621.77, ALogP 7.64, HBA 5, HBD 0, PSA 48.73, QED 0.16
Compound (SMILES): CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1c[nH]c2ccccc12
InChIKey: IFNVQDLRTIRQNZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Allosteric modulation at wild-type human SERT site S2 expressed in african green monkey COS7 cells assessed as inhibition of [3H]citalopram dissociation at 30 uM by scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 439.53, ALogP 5.86, HBA 3, HBD 1, PSA 52.05, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(CN(C)CCCC3(c4ccc(F)cc4)OCc4cc(C#N)ccc43)c2c1
InChIKey: CKTRVQRYRAVIKV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Allosteric modulation at wild-type human SERT site S2 expressed in african green monkey COS7 cells assessed as inhibition of [3H]citalopram dissociation at 30 uM by scintillation counting analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 469.56, ALogP 5.87, HBA 4, HBD 1, PSA 61.28, QED 0.35
Compound (SMILES): CN(CCN)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: VUDSQMZJZDGKQN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 353.44, ALogP 3.14, HBA 4, HBD 1, PSA 62.28, QED 0.83
Compound (SMILES): CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)C1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: FAGPUVVORNQRKF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 505.64, ALogP 7.3, HBA 3, HBD 1, PSA 52.05, QED 0.29
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc(N)cc3)ccc21
InChIKey: HBJSMFYRIUQMKB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 390.5, ALogP 5.19, HBA 3, HBD 1, PSA 38.49, QED 0.59
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(/C=C/Cc3ccccc3)ccc21
InChIKey: HGUDYLWMIOZRNX-IZZDOVSWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 415.55, ALogP 6.2, HBA 2, HBD 0, PSA 12.47, QED 0.43