lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: BRRKZDRFDMYVGP-JZYVYDRUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 193.29, ALogP 1.6, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CCCNC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FEIJFKLKIQDCEV-URLYPYJESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 210.32, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CC(C)NC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SESASZSELWFBAR-URLYPYJESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 210.32, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-YNTFGVKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-ABIFROTESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-PEBLOWIWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-GEPGNKONSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-AUXWQGHOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-WOOKNIGNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-SEZDTBSWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-NFTFJBJSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-BMNUFHGDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-HORUIINNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-YDYPAMBWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-QLEHZGMVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-AGVGLQIMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-PMUOWJKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-SFXRXQKFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-IDWGSYCQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CC(=O)N1CC2CNCC2C1
InChIKey: JVTWFZWFTGAAGI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 154.21, ALogP -0.32, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CCC(=O)N1CC2CNCC2C1
InChIKey: YERXBIUSFBYSAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CC(=O)N1CC2CNCC(C2)C1
InChIKey: KZGXXLRPBQODHL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCC(=O)N1CC2CNCC(C2)C1
InChIKey: RPPABJHZNYUIDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: OTWNXWHEBKCAMK-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Induction of CYP2B6 (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.59, ALogP 7.9, HBA 5, HBD 3, PSA 121.11, QED 0.18
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(C)=O)cc12
InChIKey: JKEDHQNDVWMJPW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 365.39, ALogP 3.17, HBA 6, HBD 1, PSA 90.29, QED 0.72
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)CC)cc12
InChIKey: WMTQOTNFTZMUKV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.42, ALogP 3.56, HBA 6, HBD 1, PSA 90.29, QED 0.68
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCCCC2)cc1OC[C@@H]1CCN1
InChIKey: RFMVQSVBLXBKFT-CDXLQEQJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 315.46, ALogP 2.8, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCNCC2)cc1OC[C@@H]1CCN1
InChIKey: YSRJWSBCPLUSBO-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 316.45, ALogP 1.22, HBA 5, HBD 2, PSA 49.42, QED 0.79
Compound (SMILES): CCOC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: VWXJBPIZEPMKGG-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 319.41, ALogP 2.06, HBA 5, HBD 2, PSA 72.48, QED 0.77
Compound (SMILES): CC(C)OC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: KFBVAZXOIODZST-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 333.43, ALogP 2.45, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@@H]2C[C@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-RLOSDUHESA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nACHR expressed in human SHEP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux preincubated for 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: GGSYINSVAVQDCF-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 290.41, ALogP 2.74, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nACHR expressed in human SHEP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux preincubated for 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1.O=C(O)C(F)(F)F
InChIKey: ZSXOWKFXNQNAGM-FWFXJFDKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 288.39, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-QCCPDHKASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(O[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: VKZXKHMWQCHXSS-DBYOCMSQSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.85
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-DGVZIRGRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): O=C(O)C(F)(F)F.OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JCSNUYYPZQHKKR-GYBQEXSMSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 234.3, ALogP 0.92, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.OCCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: KDZMVGBLVIIUIT-UEWIHNIYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 262.35, ALogP 1.7, HBA 4, HBD 2, PSA 54.38, QED 0.79
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JRUOBYWJRZGEGZ-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 276.34, ALogP 1.79, HBA 4, HBD 2, PSA 71.45, QED 0.79
Compound (SMILES): FC(F)(F)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: QUICBJAOUVXPFA-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 316.32, ALogP 2.85, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(C(F)(F)F)o4)cn3)CC2)NC(=O)NC1=O
InChIKey: VUNVHTRIAQAVIJ-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.47, ALogP 0.72, HBA 9, HBD 2, PSA 146.97, QED 0.51
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccccn4)cc3)CC2)NC(=O)NC1=O
InChIKey: JHHVLAYNAWPINK-JOCHJYFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 1.43, HBA 7, HBD 2, PSA 126.93, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: SBVAXUGOISPYPX-QGZVFWFLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.44, ALogP 1.69, HBA 6, HBD 2, PSA 114.04, QED 0.43
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: NZWCKNGEMCPIOP-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 435.42, ALogP 1.48, HBA 5, HBD 2, PSA 104.81, QED 0.68
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCCC[C@H]21
InChIKey: ZMDVQNCMHSXAPA-NWDGAFQWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 286.4, ALogP 1.94, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)c2)n(C)n1
InChIKey: XYJONLOLMGUYBZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.46, ALogP 3.16, HBA 8, HBD 2, PSA 115.44, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c2)n(C)n1
InChIKey: UYWCBKUMESQOKL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.47, ALogP 3.77, HBA 7, HBD 2, PSA 102.55, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4n3)c2)n(C)n1
InChIKey: ZSWBFDGBEZTJRY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.51, ALogP 4.13, HBA 8, HBD 2, PSA 111.03, QED 0.46
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)c2)n(C)n1
InChIKey: WFMSTKDUQUETMD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) in presence of [gamma-33P]-ATP
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 447.52, ALogP 4.73, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIKey: XIMGKTHOXDOTSY-MOPGFXCFSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CI15
Assay: Inhibition of mouse SphK1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.45, ALogP 5.22, HBA 6, HBD 3, PSA 68.62, QED 0.43
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: FTJQNHOHUZLHRN-RTWAWAEBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CI15
Assay: Inhibition of mouse SphK1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.55, ALogP 4.93, HBA 6, HBD 3, PSA 68.62, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](C)[C@@H]1C
InChIKey: SZFIADCESWNCDQ-PASRKNOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 664.88, ALogP 5.08, HBA 10, HBD 3, PSA 143.37, QED 0.14
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor (unknown origin)
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor (unknown origin)
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: BMQBTHWVNBJSPS-NQLNTKRDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 399.62, ALogP 7.12, HBA 2, HBD 1, PSA 38.33, QED 0.22
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: VCMMYRWIEZCYDK-PDBXOOCHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain MAGL-mediated [glycerol-1,2,3-3H]-2-OG hydrolysis preincubated for 15 mins measured 15 mins post 2-OG addition by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.58, ALogP 6.89, HBA 1, HBD 1, PSA 29.1, QED 0.27
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: XKHCEDYSKNATME-YSTUJMKBSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain MAGL-mediated [glycerol-1,2,3-3H]-2-OG hydrolysis preincubated for 15 mins measured 15 mins post 2-OG addition by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.6, ALogP 6.9, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HOSVFPNCDYNYJQ-XWMTWEDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as Gs-mediated activation of forskolin-stimulated SPAP secretion incubated for 10 mins prior to forskolin challenge measured after 5 hrs by spectrophotometry
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 783.63
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YJBAYXSDBZXYFO-HDNARQLNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO cells coexpressing cAMP response element assessed as inhibition of agonist-induced response by SPAP reporter gene assay in presence of forskolin
Measurement: Kd = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 797.65
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JVRUTRKAZDDIER-QMHNBFRLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as Gs-mediated activation of forskolin-stimulated SPAP secretion incubated for 10 mins prior to forskolin challenge measured after 5 hrs by spectrophotometry
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 811.68
Compound (SMILES): N=c1ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCCC(=O)Nc5nc6ccc(Cl)cc6c6nc(-c7ccco7)nn56)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: OWAPJDQJQMNRHK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1038.48
Compound (SMILES): COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2[C@@H](C(=O)NC(C)C)c2ccccc2)cc1OC
InChIKey: HXHOBPVRRPCTLG-SETSBSEESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OXIR
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 518.65, ALogP 5.13, HBA 6, HBD 1, PSA 69.26, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2cc(-c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: UZZQRMKZEWWBQZ-ZZXKWVIFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 transcriptional activity in human HaCaT cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 338.36, ALogP 3.68, HBA 5, HBD 3, PSA 87.6, QED 0.66
Compound (SMILES): Cc1noc(-c2ccccc2CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)n1
InChIKey: ORQIXYIDXFFJOU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 2771 nM (pChEMBL 5.559999942779541)
Descriptors: MW 468.56, ALogP 4.4, HBA 7, HBD 0, PSA 88.25, QED 0.44
Compound (SMILES): CN(C)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIKey: CLQICLOLCAXNFR-IRXDYDNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 261.41, ALogP 3.51, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CN(C)[C@H]1CCCC[C@@H]1OC/C=C/c1ccccc1
InChIKey: HYFJQSQZTSOCBD-BAMWUGHESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 259.39, ALogP 3.59, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1
InChIKey: QGUMEWLTIYRZFH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.43, ALogP 3.49, HBA 2, HBD 2, PSA 56.33, QED 0.91
Compound (SMILES): CN(CCc1ccccc1)[C@H]1CCCC[C@@H]1O
InChIKey: KKNRPCNNONKUOA-GJZGRUSLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.35, ALogP 2.46, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN(CCc1ccccc1)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIKey: LBBXDOHVWNDUIR-ZEQRLZLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.53, ALogP 5.12, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CN(CCCc1ccccc1)[C@H]1CCCC[C@@H]1O
InChIKey: JGCZBDZBMDXUDD-HOTGVXAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.38, ALogP 2.85, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN(CCCc1ccccc1)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIKey: XIFANNFHTKRAPG-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 365.56, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): CCN(CC)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C
InChIKey: SZTUUDCVQNNFRD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as midazolam 1'-hydroxylation after 20 mins by LCMS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.02, ALogP 5.8, HBA 7, HBD 1, PSA 71.76, QED 0.37
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N1CCCC1
InChIKey: ZIJAFBZNFLICHW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as midazolam 1'-hydroxylation after 20 mins by LCMS analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 462, ALogP 5.56, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: YCZPYDVNSNZYLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 352.43, ALogP 4.05, HBA 4, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): CCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: RIXLFUGVKSPBOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.49, ALogP 4.83, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: RQHZLXLERRGKBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 394.52, ALogP 5.22, HBA 4, HBD 1, PSA 64.36, QED 0.65
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: QQYXKQTWUNAINA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 408.54, ALogP 5.61, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): CCCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: KZUDHSJIWYUQLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 422.57, ALogP 6, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)no1
InChIKey: TUCWNLRRBGGNRB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 408.54, ALogP 5.47, HBA 4, HBD 1, PSA 64.36, QED 0.59
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC2C4)C3)no1
InChIKey: QOEZMLSBDIWUCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.52, ALogP 5.22, HBA 4, HBD 1, PSA 64.36, QED 0.62
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCC2)no1
InChIKey: JZLUUJWAKUHZAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.41, ALogP 4.19, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCC2)no1
InChIKey: OXXLHXHQPVNGIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.44, ALogP 4.58, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCC2)no1
InChIKey: YSXOIXMWQLINBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.47, ALogP 4.97, HBA 4, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCCC2)no1
InChIKey: PXNXWXIDTURTAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 370.49, ALogP 5.36, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCCCC2)no1
InChIKey: WYYDNWZOELTRCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 384.52, ALogP 5.75, HBA 4, HBD 1, PSA 64.36, QED 0.59
Compound (SMILES): Cc1cccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c1
InChIKey: HPMFMCWGVQDJQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1434 nM (pChEMBL 5.840000152587891)
Descriptors: MW 320.4, ALogP 1.95, HBA 6, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1
InChIKey: SEKFZZJSHYKIBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 320.4, ALogP 1.95, HBA 6, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1
InChIKey: ROCHYJQHRDSAMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 362.48, ALogP 2.94, HBA 6, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1
InChIKey: VMVUOOHEBHJELO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 336.4, ALogP 1.65, HBA 7, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3cccc4ccccc34)nn2)s1
InChIKey: KNFVNHRBTIJTNM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 356.43, ALogP 2.8, HBA 6, HBD 1, PSA 90.87, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)s1
InChIKey: SUSBDOQEFZSXTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3055 nM (pChEMBL 5.510000228881836)
Descriptors: MW 374.37, ALogP 2.66, HBA 6, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3cccc(Br)c3)nn2)s1
InChIKey: YNSOFSMLBOWLQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 385.27, ALogP 2.41, HBA 6, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): N#Cc1cccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c1
InChIKey: SUOSUWXLPRQCMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 331.38, ALogP 1.51, HBA 7, HBD 1, PSA 114.66, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(Cl)c(Cl)c3)nn2)s1
InChIKey: DOHMQSKSQLORCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2132 nM (pChEMBL 5.670000076293945)
Descriptors: MW 375.26, ALogP 2.95, HBA 6, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(F)c(Cl)c3)nn2)s1
InChIKey: FTBDJPKWQGOUDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2464 nM (pChEMBL 5.610000133514404)
Descriptors: MW 358.81, ALogP 2.44, HBA 6, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1Cl
InChIKey: CHPPSRXVHUMCEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4273 nM (pChEMBL 5.369999885559082)
Descriptors: MW 370.84, ALogP 2.31, HBA 7, HBD 1, PSA 100.1, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(I)cc3)nn2)s1
InChIKey: JJWPTVJWSMJVMO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 432.27, ALogP 2.25, HBA 6, HBD 1, PSA 90.87, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c(F)c1
InChIKey: LZUOQRPFMHVHNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 402.45, ALogP 1.19, HBA 8, HBD 1, PSA 125.01, QED 0.7
Compound (SMILES): N#Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1C(F)(F)F
InChIKey: RBPMGTXZIWMAFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7544 nM (pChEMBL 5.119999885559082)
Descriptors: MW 399.38, ALogP 2.53, HBA 7, HBD 1, PSA 114.66, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccccc3)nn2)s1
InChIKey: UOARDPLCODJNDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.37, ALogP 1.64, HBA 6, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): O=C(CCCCCCc1nc2ccc(Br)cc2[nH]1)NO
InChIKey: KGEJYSFIEAQAKU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 340.22, ALogP 3.32, HBA 3, HBD 3, PSA 78.01, QED 0.41
Compound (SMILES): C[C@@H](O)C[C@H](C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: YILCVYZMGWZDMI-SKCUWOTOSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 472.6, ALogP 5.18, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: MOVIWRDBUGATOV-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.02, ALogP 5.16, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: RYBSEJJKRWIQHV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 444.62, ALogP 4.91, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1Cl)C(CCO)NCCCC(c1ccccc1)c1ccccc1
InChIKey: JNYNQGYEOCHGSW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 451.01, ALogP 4.91, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(CCO)NCCCC(c1ccccc1)c1ccccc1
InChIKey: AGZVNMPXTHSCIH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 451.01, ALogP 4.91, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)NCCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: IMMJZNNHCPCRRW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 430.59, ALogP 4.56, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)C(CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: TWSOJFGJOGAQAX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 440.59, ALogP 4.65, HBA 3, HBD 2, PSA 52.57, QED 0.54