lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(-c2ccncc2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: RNVYNHZYLPDPFT-WCQYABFASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 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): O=C(Cc1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: IKFIMQWFWYJXBY-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 1.3, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(Cc1c(F)c(F)c(F)c(F)c1F)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: HQTYAYFBDXFRAF-OCAPTIKFSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.29, ALogP 1.99, HBA 2, HBD 1, PSA 32.34, QED 0.51
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 256.35, ALogP 1.77, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COc1ccccc1/C=C/C(=O)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: JKQAGRGDUFSENT-RNBGUABESA-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 = 171.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 286.38, ALogP 1.78, HBA 3, HBD 1, PSA 41.57, QED 0.86
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.25, ALogP 2.53, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: ITGKWSFDJKVKBW-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 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 301.35, ALogP 1.68, HBA 4, HBD 1, PSA 75.48, QED 0.52
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 274.34, ALogP 1.91, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: RXLPAKAUOGUSFS-ORBRRYQHSA-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 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 286.38, ALogP 1.78, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccco1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SSGFWVLSBWQCDL-ROUHBEFFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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 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 = 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: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
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 = 247 nM (pChEMBL 6.610000133514404)
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: 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 = 11 nM (pChEMBL 7.960000038146973)
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 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 = 830 nM (pChEMBL 6.079999923706055)
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: 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 = 501 nM (pChEMBL 6.300000190734863)
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 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 = 450 nM (pChEMBL 6.349999904632568)
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 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 = 240 nM (pChEMBL 6.619999885559082)
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 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 = 700 nM (pChEMBL 6.159999847412109)
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 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 = 570 nM (pChEMBL 6.239999771118164)
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 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 = 280 nM (pChEMBL 6.550000190734863)
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 Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase phosphorylation in human 697 B-ALL cells after 1 hr by Western blot analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 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 = 2200 nM (pChEMBL 5.659999847412109)
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 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 > 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 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 = 6700 nM (pChEMBL 5.170000076293945)
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 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 > 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 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 = 530 nM (pChEMBL 6.28000020980835)
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 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 > 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 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 = 190 nM (pChEMBL 6.71999979019165)
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 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 = 900 nM (pChEMBL 6.050000190734863)
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 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.53, ALogP 4.01, HBA 6, HBD 4, PSA 104.96, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)CC2c3ccccc3N=C(N(C)CCCCCN(C)C)N2c2ccc(-c3ccccc3)cc2)cc1
InChIKey: PVTQXYSLRQKPEP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of t-type Cav3.1 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of 50 ms depolarizing voltage step-induced current by whole cell patch-clamp method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 603.81, ALogP 7.28, HBA 6, HBD 1, PSA 60.41, QED 0.16
Compound (SMILES): CN(C)CCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: LZNDNAOHAWHCTF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of t-type Cav3.1 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of 50 ms depolarizing voltage step-induced current by whole cell patch-clamp method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 559.76, ALogP 6.88, HBA 5, HBD 1, PSA 51.18, QED 0.2
Compound (SMILES): CN(C)CCCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: ZXIIEFDPYXNFCM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of t-type Cav3.1 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of 50 ms depolarizing voltage step-induced current by whole cell patch-clamp method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 587.81, ALogP 7.66, HBA 5, HBD 1, PSA 51.18, QED 0.16
Compound (SMILES): Cc1ccc(CNC(=O)CC2c3ccccc3N=C(N3CCN(CCN(C)C)CC3)N2c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZJBLZPIKNPZNLZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of t-type Cav3.1 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of 50 ms depolarizing voltage step-induced current by whole cell patch-clamp method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 600.81, ALogP 6.1, HBA 6, HBD 1, PSA 54.42, QED 0.25
Compound (SMILES): CN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccc(F)cc3)N2c2ccc(-c3ccccc3)cc2)CC1
InChIKey: UYJHSEVBDADVIO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of t-type Cav3.1 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of 50 ms depolarizing voltage step-induced current by whole cell patch-clamp method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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: 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 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), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
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), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
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: 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 = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 450.44
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CKRCLJQAERZABG-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 = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 464.47
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NAKZJQSHDVVYBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 19.52 nM (pChEMBL 7.710000038146973)
Descriptors: MW 478.5
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DGOQVQGFMHBPPZ-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 = 13.97 nM (pChEMBL 7.860000133514404)
Descriptors: MW 492.53
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LSPCUCAOBXWPQX-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 = 16.55 nM (pChEMBL 7.78000020980835)
Descriptors: MW 506.55
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: AQSLVOOUMIOXQV-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 = 25.77 nM (pChEMBL 7.590000152587891)
Descriptors: MW 520.58
Compound (SMILES): COc1cc2[se]n(CCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c2cc1OC
InChIKey: BGIOOSDXZCNZQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 15.13 nM (pChEMBL 7.820000171661377)
Descriptors: MW 538.55
Compound (SMILES): O=c1c2ccccc2[se]n1CCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RZHHVUDTXZGPLD-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 = 38.88 nM (pChEMBL 7.409999847412109)
Descriptors: MW 422.39
Compound (SMILES): O=c1c2ccccc2[se]n1CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RIBQYGMQWSMLSJ-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 = 28.53 nM (pChEMBL 7.539999961853027)
Descriptors: MW 436.42
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCC[n+]2ccc3ccccc3c2)cc1
InChIKey: XTMWMYYKCLFCAD-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman's method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Inhibition of human recombinant AChE 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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.59, ALogP 6.02, HBA 0, HBD 0, PSA 7.76, QED 0.25
Compound (SMILES): O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1cccc(F)c1
InChIKey: MYOCYRBIPZRTFS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 447.47, ALogP 3.49, HBA 9, HBD 1, PSA 111.39, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)Oc1cn(-c2ccccc2)c(CSc2nc3cc(C(=O)O)ccc3o2)cc1=O
InChIKey: SXFSYTYYYGDVGV-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human kallikrein using H-Pro-Phe-Arg-AMC acetate salt as substrate measured for 30 mins by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.53, ALogP 4.92, HBA 8, HBD 1, PSA 111.63, QED 0.31
Compound (SMILES): COc1ccccc1C(=O)Oc1cn(-c2ccccc2)c(CSc2nc3ccccc3s2)cc1=O
InChIKey: QVTYIKSVFMWNTA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 500.6, ALogP 5.97, HBA 8, HBD 0, PSA 70.42, QED 0.2
Compound (SMILES): O=C(Oc1cn(-c2ccccc2)c(CSc2nc3ccccc3s2)cc1=O)c1ccccc1
InChIKey: WLQIUKJRTDZFJN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 470.58, ALogP 5.96, HBA 7, HBD 0, PSA 61.19, QED 0.23
Compound (SMILES): CCC(CC)C(=O)Oc1cn(-c2ccccc2)c(CSc2nc3ccccc3s2)cc1=O
InChIKey: VGUTYPBCRKTNBN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.61, ALogP 6.08, HBA 7, HBD 0, PSA 61.19, QED 0.23
Compound (SMILES): CC(C)(C)C(=O)Oc1cn(-c2ccccc2)c(CSc2nc3ccccc3s2)cc1=O
InChIKey: STIQAXMJBWKBQV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 450.59, ALogP 5.69, HBA 7, HBD 0, PSA 61.19, QED 0.29
Compound (SMILES): O=C(Oc1cn(-c2ccccc2)c(CSc2nc3ccccc3o2)cc1=O)c1ccccc1
InChIKey: ADOJOYKROVHAIJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 454.51, ALogP 5.49, HBA 7, HBD 0, PSA 74.33, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)Oc1cn(-c2ccccc2)c(CSc2nc3ccccc3o2)cc1=O
InChIKey: JKTPRFUJRVXZRX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.52, ALogP 5.22, HBA 7, HBD 0, PSA 74.33, QED 0.32
Compound (SMILES): CCC(CC)C(=O)Oc1cn(-c2ccccc2)c(CSc2nc3ccccc3o2)cc1=O
InChIKey: SOPBQYIXQUZCOM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 448.54, ALogP 5.61, HBA 7, HBD 0, PSA 74.33, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)Oc1coc(CSc2nc3cc(C(=O)O)ccc3o2)cc1=O
InChIKey: AVMNJGDJGHSQDP-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human kallikrein using H-Pro-Phe-Arg-AMC acetate salt 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: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human kallikrein using H-Pro-Phe-Arg-AMC acetate salt 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): CCC(CC)C(=O)Oc1coc(CSc2nc3ccccc3s2)cc1=O
InChIKey: LAULOGQXUCDOCP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 389.5, ALogP 4.88, HBA 7, HBD 0, PSA 69.4, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)Oc1coc(CSc2nc3ccccc3o2)cc1=O
InChIKey: NIVRVFVVWWFNIB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 359.4, ALogP 4.02, HBA 7, HBD 0, PSA 82.54, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)Oc1coc(CSc2nnc(-c3ccccc3)s2)cc1=O
InChIKey: MRIFGFUYASIMFJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.51, ALogP 4.68, HBA 9, HBD 0, PSA 91.52, QED 0.29