lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NCc2ccncc2)n1
InChIKey: IFGAKKDJKVVCHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 525.64, ALogP 2.97, HBA 9, HBD 3, PSA 138.44, QED 0.32
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCOCC2)n1
InChIKey: PGCRMYCYVMGKSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.64, ALogP 2.55, HBA 9, HBD 3, PSA 134.78, QED 0.41
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N2CCOCC2)n1
InChIKey: HYJQBVXSXMOCKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.61, ALogP 1.8, HBA 9, HBD 2, PSA 125.99, QED 0.49
Compound (SMILES): Nc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NQSZPRKIVXBBNI-KOMQPUFPSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 476.56, ALogP 1.05, HBA 9, HBD 4, PSA 159.77, QED 0.48
Compound (SMILES): CNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: XCVFEECOCBFREB-JCNLHEQBSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 490.59, ALogP 1.51, HBA 9, HBD 4, PSA 145.78, QED 0.45
Compound (SMILES): CCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: WCBFHMOPYCFZQV-SAABIXHNSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 504.61, ALogP 1.9, HBA 9, HBD 4, PSA 145.78, QED 0.42
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(c3ncccn3)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DKLRVMHGCQHXBG-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 468.61, ALogP 2.59, HBA 9, HBD 4, PSA 128.19, QED 0.41
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCOCC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: CVMMQZHPZPFORW-KOMQPUFPSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 391.52, ALogP 2.31, HBA 7, HBD 4, PSA 108.4, QED 0.5
Compound (SMILES): O=C(c1ccc(-c2cccnc2)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FSIJQAUDQCEFDD-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 307.4, ALogP 2.43, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C(c1ccc(-c2ccncc2)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: ISLVRGMQWAJELQ-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 307.4, ALogP 2.43, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C(c1ccc(-n2ccnc2)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: HDJSUBNKGUGSKD-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 296.37, ALogP 1.55, HBA 4, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): O=c1c(-c2ccccc2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: MGQATKFFMYTJKY-GXTWGEPZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 266.34, ALogP 2.22, HBA 3, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): O=c1c(-c2cccnc2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: GOYASQWDLRLAPK-WCQYABFASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from rat forebrain alpha4beta2 nAChR
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 267.33, ALogP 1.62, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): O=c1c(-c2ccncc2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: RNVYNHZYLPDPFT-WCQYABFASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 267.33, ALogP 1.62, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCO3)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ATFUSKXJETVOBY-WCQYABFASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 310.35, ALogP 1.95, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): O=C(c1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: BNXKZZZGHZDNKA-TXEJJXNPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 453.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 230.31, ALogP 1.37, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: IKFIMQWFWYJXBY-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 244.34, ALogP 1.3, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: ONUIQQOLPBYGGM-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 322.43, ALogP 0.7, HBA 4, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1cc(CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)on1
InChIKey: HYMPREVQXXQOEJ-PHIMTYICSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 249.31, ALogP 0.59, HBA 4, HBD 1, PSA 58.37, QED 0.83
Compound (SMILES): O=C(Cc1cccnc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: QMLMOLCILPWUQO-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 245.33, ALogP 0.69, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C(Cc1ccncc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: WVAZXMMLJDFXEC-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 245.33, ALogP 0.69, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: CYGLRTMTFVXPJI-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 288.35, ALogP 1.03, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: ACLIYMYTYFKLSA-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 294.4, ALogP 2.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(CCc1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: ZYADTBGHUSPZLB-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 258.37, ALogP 1.69, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(CCc1cccnc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: YUXBLSAPTLZJRG-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 259.35, ALogP 1.08, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): COc1cc(CCC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc(OC)c1OC
InChIKey: UJLCZHYYSHAHDZ-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 232.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 348.44, ALogP 1.71, HBA 5, HBD 1, PSA 60.03, QED 0.85
Compound (SMILES): O=C(COc1ccccc1Cl)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: JMXBZPRLLICLAL-TXEJJXNPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 294.78, ALogP 1.79, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: UBIAHCOSZHCKPL-LQKXBSAESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 270.38, ALogP 1.86, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(/C=C/c1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: CDKROJOKLYKBLA-JRIJJQDJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 256.35, ALogP 1.77, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: AXGPPHSPPGWIMO-TWRSITDPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 290.79, ALogP 2.42, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: JNFFOHYPLIQVOF-TWRSITDPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 335.25, ALogP 2.53, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: HIRPPYHMYPZUTB-CLRNVONRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 274.34, ALogP 1.91, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccco1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SSGFWVLSBWQCDL-ROUHBEFFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 287.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 246.31, ALogP 1.36, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(/C=C/c1cccs1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: YYSVUGSYBLIZSW-ROUHBEFFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 96.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 262.38, ALogP 1.83, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccsc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: KDYNFWPVSZSDBS-DQOPJHAQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 262.38, ALogP 1.83, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccnc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: RMJWCPATQCXVJQ-ISANGGDFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 32.59 nM (pChEMBL 7.489999771118164)
Descriptors: MW 257.34, ALogP 1.16, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccncc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: UIJIDEIJYVTSBB-CZMZKRSCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 257.34, ALogP 1.16, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NTROTANJBJJRIO-CKCWQTHVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 300.36, ALogP 1.5, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): O=C(/C=C/c1cccc2ccccc12)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: IDBMRCDQLXFBKF-KZQNYRHTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 296.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 306.41, ALogP 2.92, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(C#Cc1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: RGADHOBSHFNHIQ-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 254.33, ALogP 1.11, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): COc1ccccc1C#CC(=O)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: YMRJXVSGWTVBLL-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 241.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 284.36, ALogP 1.11, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1cccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)c1
InChIKey: MRFNUTGCMHHOLI-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 284.36, ALogP 1.11, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1ccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: AFRXRKNXFKUSEZ-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 284.36, ALogP 1.11, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1ccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1OC
InChIKey: KWBOXUIOOWSAPA-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 314.39, ALogP 1.12, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): COc1ccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1Cl
InChIKey: DWQVDRGCRRSNQS-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 0.991 nM (pChEMBL 9)
Descriptors: MW 318.8, ALogP 1.77, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Cc1ccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: MSTDINGDXPJLRY-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 268.36, ALogP 1.41, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(C#Cc1cccc(F)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: VLWDSPYXIAIIEI-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 272.32, ALogP 1.25, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(C#Cc1ccc2c(c1)OCO2)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: JMTGQNZNMMYINY-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 298.34, ALogP 0.83, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C(C#Cc1cccc2ccccc12)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: IQZIDAXOLISIFT-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 304.39, ALogP 2.26, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCCCC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: SYMFPMGEVCPXSZ-QAQDUYKDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 389.54, ALogP 3.47, HBA 6, HBD 4, PSA 99.17, QED 0.51
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: FDBSFRHJILHTNZ-JCNLHEQBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 451.49, ALogP 4.68, HBA 6, HBD 4, PSA 99.17, QED 0.44
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(OC)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: VDZKYCXBCMIQDA-JCNLHEQBSA-N
Target: Growth arrest-specific protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14393
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 413.52, ALogP 3.66, HBA 7, HBD 4, PSA 108.4, QED 0.46
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2cccc(OC)c2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: AXMGRXURKXGCPI-JCNLHEQBSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 413.52, ALogP 3.66, HBA 7, HBD 4, PSA 108.4, QED 0.46
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccccc2OC)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: OPZZIKZUGSMEPY-WKILWMFISA-N
Target: Growth arrest-specific protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14393
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 413.52, ALogP 3.66, HBA 7, HBD 4, PSA 108.4, QED 0.46
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: MNAFIBDUOJAZPP-XGAFWQRZSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 468.6, ALogP 3.49, HBA 8, HBD 4, PSA 111.64, QED 0.41
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(CN3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: FJWZASZEWLWFRB-AQYVVDRMSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 482.63, ALogP 3.49, HBA 8, HBD 4, PSA 111.64, QED 0.38
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DKAWAHOTJBIOOP-KESTWPANSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 532.67, ALogP 2.68, HBA 9, HBD 4, PSA 145.78, QED 0.34
Compound (SMILES): CCCCNc1ncc(C(=O)NCc2ccc(F)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DERKWJPZXYTPTQ-IYARVYRRSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.51, ALogP 3.47, HBA 6, HBD 4, PSA 99.17, QED 0.47
Compound (SMILES): CCCCNc1ncc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: CQFHCAGCNILQLR-QAQDUYKDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 476.6, ALogP 1.98, HBA 8, HBD 5, PSA 159.33, QED 0.33
Compound (SMILES): CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NPVXOWLPOFYACO-XUTJKUGGSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.59, ALogP 3.52, HBA 8, HBD 4, PSA 116.99, QED 0.34
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(F)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DLNOLRVJSOGNNN-JCNLHEQBSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 401.49, ALogP 3.8, HBA 6, HBD 4, PSA 99.17, QED 0.5
Compound (SMILES): CCCCNc1ncc(NC(=O)c2ccc(F)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: WVXVTVISFJYJCL-QAQDUYKDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.49, ALogP 3.8, HBA 6, HBD 4, PSA 99.17, QED 0.5
Compound (SMILES): CCCCNC(=O)c1cnc(NCCCC)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: VAWPQSJYRPQHIP-SHTZXODSSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.51, ALogP 2.93, HBA 6, HBD 4, PSA 99.17, QED 0.48
Compound (SMILES): CCCCNc1ncc(C(=O)N(C)CCCC)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: XUYGOTAWDBTFJQ-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.53, ALogP 3.28, HBA 6, HBD 3, PSA 90.38, QED 0.54
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCNCC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: ZSOMRVGPVJNHFO-KOMQPUFPSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 390.53, ALogP 1.89, HBA 7, HBD 5, PSA 111.2, QED 0.43
Compound (SMILES): CCCCNc1ncc(C(=O)N2CCC(N)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: SOXQFVHZJHSFSW-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.53, ALogP 1.97, HBA 7, HBD 4, PSA 116.4, QED 0.53
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(C(C)C)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: CXDXWPGEWIRDBS-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 432.61, ALogP 3.01, HBA 7, HBD 4, PSA 102.41, QED 0.44
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(F)cc2)c(NC[C@H]2CC[C@H](N)CC2)n1
InChIKey: WRYYRMHEPCBQIZ-JCNLHEQBSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.53, ALogP 4.01, HBA 6, HBD 4, PSA 104.96, QED 0.46
Compound (SMILES): CCCCNc1ncc(NC(=O)c2ccc(F)cc2)c(NC[C@H]2CC[C@H](N)CC2)n1
InChIKey: IQJYTBNFPSQTDY-RZDIXWSQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.53, ALogP 4.01, HBA 6, HBD 4, PSA 104.96, QED 0.46
Compound (SMILES): CN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccc(F)cc3)N2c2ccc(-c3ccccc3)cc2)CC1
InChIKey: UYJHSEVBDADVIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 604.77, ALogP 5.93, HBA 6, HBD 1, PSA 54.42, QED 0.26
Compound (SMILES): COc1ccc(CNC(=O)CC2c3ccccc3N=C(N3CCN(CCN(C)C)CC3)N2c2ccc(-c3ccccc3)cc2)cc1
InChIKey: NVUOOHYUOQYRFG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 616.81, ALogP 5.8, HBA 7, HBD 1, PSA 63.65, QED 0.24
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QPFQQBYRNVGIAD-NBLQFAQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Wistar rat brain mu opioid receptor by liquid scintillation counting analysis
Measurement: IC50 = 73.23 nM (pChEMBL 7.130000114440918)
Descriptors: MW 749.82, ALogP -1.63, HBA 12, HBD 9, PSA 267.23, QED 0.08
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: XFUINTRBXGWKEQ-ZTKJLMFUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Wistar rat brain mu opioid receptor by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 917.97, ALogP 0.66, HBA 16, HBD 5, PSA 291.51, QED 0.08
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZHNPSCBRTVYPSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.44
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CKRCLJQAERZABG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 70.77 nM (pChEMBL 7.150000095367432)
Descriptors: MW 464.47
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NAKZJQSHDVVYBW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 478.5
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DGOQVQGFMHBPPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 26.49 nM (pChEMBL 7.579999923706055)
Descriptors: MW 492.53
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LSPCUCAOBXWPQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 24.14 nM (pChEMBL 7.619999885559082)
Descriptors: MW 506.55
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: AQSLVOOUMIOXQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 31.98 nM (pChEMBL 7.5)
Descriptors: MW 520.58
Compound (SMILES): COc1cc2[se]n(CCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c2cc1OC
InChIKey: BGIOOSDXZCNZQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 538.55
Compound (SMILES): O=c1c2ccccc2[se]n1CCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RZHHVUDTXZGPLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 422.39
Compound (SMILES): O=c1c2ccccc2[se]n1CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RIBQYGMQWSMLSJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 436.42
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCC[n+]2ccc3ccccc3c2)cc1
InChIKey: XTMWMYYKCLFCAD-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 306.45, ALogP 4.07, HBA 0, HBD 0, PSA 7.76, QED 0.44
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCC[n+]2ccc3ccccc3c2)cc1
InChIKey: AHILBMADHDCQSU-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.48, ALogP 4.46, HBA 0, HBD 0, PSA 7.76, QED 0.41
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCC[n+]2ccc3ccccc3c2)cc1
InChIKey: BVVCIOGWTUJMHW-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 334.51, ALogP 4.85, HBA 0, HBD 0, PSA 7.76, QED 0.37
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCC[n+]2ccc3ccccc3c2)cc1
InChIKey: WSMYONWXPQEVNE-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.53, ALogP 5.24, HBA 0, HBD 0, PSA 7.76, QED 0.33
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCC[n+]2ccc3ccccc3c2)cc1
InChIKey: ITQXBBQHVDNQGK-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 362.56, ALogP 5.63, HBA 0, HBD 0, PSA 7.76, QED 0.29
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCC[n+]2cccc3ccccc32)cc1
InChIKey: RAOJIBRLTHJICN-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 306.45, ALogP 4.07, HBA 0, HBD 0, PSA 7.76, QED 0.44
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCC[n+]2cccc3ccccc32)cc1
InChIKey: AIDBVGXHGUNIJV-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 320.48, ALogP 4.46, HBA 0, HBD 0, PSA 7.76, QED 0.41
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCC[n+]2cccc3ccccc32)cc1
InChIKey: OVQGHQWKZYMACC-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 334.51, ALogP 4.85, HBA 0, HBD 0, PSA 7.76, QED 0.37
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCC[n+]2cccc3ccccc32)cc1
InChIKey: NONXEJNDQDZQHP-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non competitive inhibition of human recombinant AChE using ATChCl as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.53, ALogP 5.24, HBA 0, HBD 0, PSA 7.76, QED 0.33
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCC[n+]2cccc3ccccc32)cc1
InChIKey: RBHYYCYWCZPNDT-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 362.56, ALogP 5.63, HBA 0, HBD 0, PSA 7.76, QED 0.29
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCCC[n+]2cccc3ccccc32)cc1
InChIKey: PFAUFXYPLTUPFF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non competitive inhibition of human recombinant AChE using ATChCl as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 376.59, ALogP 6.02, HBA 0, HBD 0, PSA 7.76, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)Oc1cn(-c2ccccc2)c(CSc2nc3cc(C(=O)O)ccc3o2)cc1=O
InChIKey: SXFSYTYYYGDVGV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Z-Gly-Gly-Arg-AMC.HCl as substrate measured for 30 mins by spectrophotometry
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 478.53, ALogP 4.92, HBA 8, HBD 1, PSA 111.63, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)Oc1coc(CSc2nc3cc(C(=O)O)ccc3o2)cc1=O
InChIKey: AVMNJGDJGHSQDP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Z-Gly-Gly-Arg-AMC.HCl as substrate measured for 30 mins by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.41, ALogP 3.72, HBA 8, HBD 1, PSA 119.84, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)Oc1coc(CSc2nc3ccccc3s2)cc1=O
InChIKey: LFQPSYVCDJPKQH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Z-Gly-Gly-Arg-AMC.HCl as substrate measured for 30 mins by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.47, ALogP 4.49, HBA 7, HBD 0, PSA 69.4, QED 0.49
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)C[C@H](C)O1
InChIKey: CIUFDOYXIJSDEF-QQXMDYFESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 459.57, ALogP 1.66, HBA 6, HBD 1, PSA 116.57, QED 0.72
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CC3CCC(C2)O3)CC1
InChIKey: OVYLNUUXVQCXDS-YEBLFPRISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 457.55, ALogP 1.42, HBA 6, HBD 1, PSA 116.57, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CC3(COC3)C2)CC1
InChIKey: DKDNOHRRHGRQHY-KZNAEPCWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.53, ALogP 0.89, HBA 6, HBD 1, PSA 116.57, QED 0.72
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCCCC2)CC1
InChIKey: WOFUQMRIEYYWDB-GUDVDZBRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 429.54, ALogP 2.04, HBA 5, HBD 1, PSA 107.34, QED 0.77
Compound (SMILES): CC1CCN(C(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: YJZKURYVZRISEA-VAMGGRTRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.57, ALogP 2.29, HBA 5, HBD 1, PSA 107.34, QED 0.75
Compound (SMILES): CN1CCN(C(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: WVOCVZMVWVIUTD-GUDVDZBRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 444.56, ALogP 0.8, HBA 6, HBD 1, PSA 110.58, QED 0.72
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCNCC2)CC1
InChIKey: YKVMSIMGSLZLEE-KZNAEPCWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 430.53, ALogP 0.46, HBA 6, HBD 2, PSA 119.37, QED 0.7