lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)cc1
InChIKey: RYTIXJNTYSZOIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 322.45, ALogP 3.56, HBA 3, HBD 1, PSA 34.03, QED 0.93
Compound (SMILES): O=c1cc(CO)cc2n1CC1CNCC2C1
InChIKey: XEGIBXIZNONLNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in human HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 220.27, ALogP 0.05, HBA 4, HBD 2, PSA 54.26, QED 0.7
Compound (SMILES): COC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: ASHKGQSWULXZOV-SHVIVCPWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 248.28, ALogP 0.27, HBA 5, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: OFSIBXOWPSRGLA-RPFQZYLTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.31, ALogP 1.08, HBA 4, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): O=c1ccccn1CC1CCCNC1
InChIKey: CRXGPVZZFUWGAF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CN1CCCC(Cn2ccccc2=O)C1
InChIKey: FMWYSRDSTFSEEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 206.29, ALogP 1.19, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): O=c1ccccn1CC1CCCN(Cc2ccccc2)C1
InChIKey: BVHSHDLWBLTBGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-4 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): O=c1ccccn1CC1CCNCC1
InChIKey: WLPUWPRHPIZJQK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): O=c1ccccn1CC1CCN(Cc2ccccc2)CC1
InChIKey: JLXAMBVJCCMIFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): COc1cc(OC)cc(-c2cccc(-c3ccc(O)cc3)c2)c1
InChIKey: MWVCWBDXUJZBEC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): COc1ccc(-c2cccc(-c3cc(OC)cc(OC)c3)c2)cc1
InChIKey: MDKFFJFTEBNHAN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): COc1cc(OC)cc(-c2ccccc2-c2ccc(O)cc2)c1
InChIKey: WBVVLROKTBXXTP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): COc1ccc(-c2ccccc2-c2cc(OC)cc(OC)c2)cc1
InChIKey: YTEAKYDIQLKHMB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(O)cc(O)c3)cc2)cc1
InChIKey: DADMQAUVBPTTDT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): Oc1ccc(-c2cccc(-c3cc(O)cc(O)c3)c2)cc1
InChIKey: LJGAJDBWKXSBGO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIKey: RYYQCANRHNEFSA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to integrin alpha-v-beta-6 expressed in jurkat J6 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 481.55, ALogP 5.53, HBA 4, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): Cc1cc2n(c(=O)c1)CC1CNCC2C1
InChIKey: BMELFMSHGRMUAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 204.27, ALogP 0.86, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)s1
InChIKey: GDOJWRLPIHNADV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 286.4, ALogP 2.59, HBA 4, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): C=Cc1ccc2n(c1=O)CC1CNCC2C1
InChIKey: VHMDFCVLQUZHMQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 216.28, ALogP 1.2, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=c1c(-c2ccc(F)cc2)ccc2n1CC1CNCC2C1
InChIKey: SYZZNDUHVRATSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 284.33, ALogP 2.36, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): CCCCc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)cc1
InChIKey: RYTIXJNTYSZOIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 322.45, ALogP 3.56, HBA 3, HBD 1, PSA 34.03, QED 0.93
Compound (SMILES): O=c1cc(CO)cc2n1CC1CNCC2C1
InChIKey: XEGIBXIZNONLNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 220.27, ALogP 0.05, HBA 4, HBD 2, PSA 54.26, QED 0.7
Compound (SMILES): COC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: ASHKGQSWULXZOV-SHVIVCPWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 248.28, ALogP 0.27, HBA 5, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: OFSIBXOWPSRGLA-RPFQZYLTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 246.31, ALogP 1.08, HBA 4, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): O=c1ccccn1CC1CCCN(Cc2ccccc2)C1
InChIKey: BVHSHDLWBLTBGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): O=c1ccccn1CC1CCNCC1
InChIKey: WLPUWPRHPIZJQK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIKey: RYYQCANRHNEFSA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alpha-2-beta-3 expressed in jurkat J6 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 481.55, ALogP 5.53, HBA 4, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): Cc1cc2n(c(=O)c1)CC1CNCC2C1
InChIKey: BMELFMSHGRMUAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 204.27, ALogP 0.86, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)s1
InChIKey: GDOJWRLPIHNADV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 286.4, ALogP 2.59, HBA 4, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): C=Cc1ccc2n(c1=O)CC1CNCC2C1
InChIKey: VHMDFCVLQUZHMQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 216.28, ALogP 1.2, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=c1c(-c2ccc(F)cc2)ccc2n1CC1CNCC2C1
InChIKey: SYZZNDUHVRATSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 284.33, ALogP 2.36, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): CCCCc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)cc1
InChIKey: RYTIXJNTYSZOIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 322.45, ALogP 3.56, HBA 3, HBD 1, PSA 34.03, QED 0.93
Compound (SMILES): O=c1cc(CO)cc2n1CC1CNCC2C1
InChIKey: XEGIBXIZNONLNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 220.27, ALogP 0.05, HBA 4, HBD 2, PSA 54.26, QED 0.7
Compound (SMILES): O=c1ccccn1CC1CCCN(Cc2ccccc2)C1
InChIKey: BVHSHDLWBLTBGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIKey: RYYQCANRHNEFSA-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 481.55, ALogP 5.53, HBA 4, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIKey: KGPAYJZAMGEDIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 357.45, ALogP 3.49, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): Cc1cc2n(c(=O)c1)CC1CNCC2C1
InChIKey: BMELFMSHGRMUAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 204.27, ALogP 0.86, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)s1
InChIKey: GDOJWRLPIHNADV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 286.4, ALogP 2.59, HBA 4, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): C=Cc1ccc2n(c1=O)CC1CNCC2C1
InChIKey: VHMDFCVLQUZHMQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 216.28, ALogP 1.2, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=c1c(-c2ccc(F)cc2)ccc2n1CC1CNCC2C1
InChIKey: SYZZNDUHVRATSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 284.33, ALogP 2.36, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): O=c1cc(CO)cc2n1CC1CNCC2C1
InChIKey: XEGIBXIZNONLNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 220.27, ALogP 0.05, HBA 4, HBD 2, PSA 54.26, QED 0.7
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIKey: KGPAYJZAMGEDIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 357.45, ALogP 3.49, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): C=Cc1ccc2n(c1=O)CC1CNCC2C1
InChIKey: VHMDFCVLQUZHMQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha3beta4 nACHR expressed in human HEK293 cells by rubidium efflux assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 216.28, ALogP 1.2, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIKey: KGPAYJZAMGEDIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 357.45, ALogP 3.49, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): C=Cc1ccc2n(c1=O)CC1CNCC2C1
InChIKey: VHMDFCVLQUZHMQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at rat alpha-4-beta-2 nACHR by rubidium efflux assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 216.28, ALogP 1.2, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIKey: KGPAYJZAMGEDIQ-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.45, ALogP 3.49, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: WICQDDCNCVTFDX-VJGNERBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase-mediated total amyloid beta production expressed in CHO-N9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.67, ALogP 5.06, HBA 5, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIKey: KGPAYJZAMGEDIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.45, ALogP 3.49, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: ITIXDWVDFFXNEG-JHOUSYSJSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [3H]telcagepant from recombinant human CLR/RAMP1 expressed in Sf21 insect cell membranes measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 869.66, ALogP 4.41, HBA 8, HBD 5, PSA 176.47, QED 0.17
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: ITIXDWVDFFXNEG-JHOUSYSJSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Inhibition of human CLR/RAMP1
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 869.66, ALogP 4.41, HBA 8, HBD 5, PSA 176.47, QED 0.17
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: ITIXDWVDFFXNEG-JHOUSYSJSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 869.66, ALogP 4.41, HBA 8, HBD 5, PSA 176.47, QED 0.17
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cccc3F)c2)cc1-c1ncccc1F
InChIKey: LCDOZBPYZHDFGO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cncc3F)c2)cc1-c1ncccc1F
InChIKey: CVOASAXXOXOGQG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: WICQDDCNCVTFDX-VJGNERBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase-mediated total amyloid beta production expressed in CHO-N9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.67, ALogP 5.06, HBA 5, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: WICQDDCNCVTFDX-VJGNERBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase-mediated total amyloid beta production expressed in CHO-N9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.67, ALogP 5.06, HBA 5, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: WICQDDCNCVTFDX-VJGNERBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase-mediated total amyloid beta production expressed in CHO-N9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.67, ALogP 5.06, HBA 5, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: WICQDDCNCVTFDX-VJGNERBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase-mediated total amyloid beta production expressed in CHO-N9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.67, ALogP 5.06, HBA 5, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3ccccc3F)cc2N1
InChIKey: KQAQQTRQYSXKHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.41, ALogP 4.54, HBA 5, HBD 1, PSA 72.17, QED 0.55
Compound (SMILES): Cc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccc(O)cc1
InChIKey: BGVFZHIFEQILLB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 308.34, ALogP 2.99, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccccc3O)ccc12)C1CC1
InChIKey: RHNUSTPOMUKRCM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 294.31, ALogP 2.68, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): COc1ccccc1-c1ccc2c(NC(=O)C3CC3)n[nH]c2n1
InChIKey: VJTFFQVPUOHSOE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 1593 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.34, ALogP 2.98, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Cl)cc12)C1CC1
InChIKey: IBMFJBCXKFJOPZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 328.76, ALogP 3.33, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CN1CCN(c2nccc3ccccc23)CC1
InChIKey: UEPNIRMSPSJIAO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 227.31, ALogP 1.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): CN1CCN(c2ncc3ccccc3n2)CC1
InChIKey: QPKAPAVYCGEURE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 228.3, ALogP 1.38, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): Nc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: VIDYXGSEFGOTSO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: BIVQEHDNRFPDON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(C(=O)NCCc5ccccc5)cc4)c3)c2C1
InChIKey: CPTYFTPERXMNRE-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 525.65, ALogP 5.3, HBA 6, HBD 2, PSA 102.05, QED 0.33
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1ccccc1
InChIKey: BGVMOAYPPKYPSF-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.57, ALogP 6.4, HBA 3, HBD 0, PSA 25.36, QED 0.48
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(C(=O)NCc5ccccc5)cc4)c3)c2C1
InChIKey: PVQAASIAYHJLJS-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 511.63, ALogP 5.25, HBA 6, HBD 2, PSA 102.05, QED 0.35
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccccc2)[nH]1
InChIKey: IJGAWXDUIJWLTQ-MHZLTWQESA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.64, ALogP 6.2, HBA 4, HBD 3, PSA 99.87, QED 0.19
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(CC)c1cccc2c1CCCC2
InChIKey: MYJZNRQXRONPBE-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 468.69, ALogP 7.66, HBA 3, HBD 0, PSA 25.36, QED 0.36
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2c(Cl)cccc2C1
InChIKey: DKDZODIIQJVFAD-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 461.05, ALogP 6.97, HBA 3, HBD 0, PSA 25.36, QED 0.41
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2c(cccc2C(F)(F)F)C1
InChIKey: UDTAEZDALNOXEQ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.6, ALogP 7.34, HBA 3, HBD 0, PSA 25.36, QED 0.37
Compound (SMILES): CC1CCCN(CC(O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1
InChIKey: UHSNXGHTSUFAOZ-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Activation of procaspase 2 after 24 hrs
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.58, ALogP 4.63, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCCCCCCCCCNC(=O)CCC
InChIKey: VNLRYCURXUALAI-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Activation of procaspase 2 after 24 hrs
Measurement: EC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 227.39, ALogP 4.04, HBA 1, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): Cc1cc(NNC(=O)C(c2ccccc2)c2ccccc2)c2ccc(C)c(C)c2n1
InChIKey: ZKBJYZIPERAYHC-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Activation of procaspase 2 after 24 hrs
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.51, ALogP 5.44, HBA 3, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): N#Cc1cc2c(cc1C(=O)N1CCOCC1)OC(c1ccccc1)(c1ccccc1)O2
InChIKey: OIAQJMNFQCVIEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 412.45, ALogP 3.7, HBA 5, HBD 0, PSA 71.79, QED 0.66
Compound (SMILES): Cc1cc2c(cc1C(=O)N1CCOCC1)OC(c1ccccc1)(c1ccccc1)O2
InChIKey: SCQIZSIOFTUDQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.46, ALogP 4.14, HBA 4, HBD 0, PSA 48, QED 0.66
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCCCC1
InChIKey: SJMBODNIXZRCSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 475.41, ALogP 5.68, HBA 3, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): O=C(c1cc2c(cc1Br)OC(c1ccccc1)(c1ccccc1)O2)N1CCOCC1
InChIKey: MUGUIPZHIXFYJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 466.33, ALogP 4.59, HBA 4, HBD 0, PSA 48, QED 0.57
Compound (SMILES): COc1ccc(C2(c3ccc(Cl)cc3Cl)Oc3cc(F)c(C(=O)N4CCCCC4)cc3O2)cc1
InChIKey: DQAAJRWQFIWYBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.37, ALogP 6.44, HBA 4, HBD 0, PSA 48, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccs2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BZNOPGMFTTXDTR-KBJPRCPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 500.57, ALogP 4.36, HBA 9, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc3ccccc3c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VSZVPOUGPMNWOP-OBPGEVGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 544.6, ALogP 5.45, HBA 8, HBD 0, PSA 109.11, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cc3ccccc3o2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LMEHDXHLTZLSLY-KJOAITKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 534.56, ALogP 5.04, HBA 9, HBD 0, PSA 122.25, QED 0.33
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3ccc(F)cc3)cc2N1
InChIKey: KMKWIXWGWYUKBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 397.41, ALogP 4.54, HBA 5, HBD 1, PSA 72.17, QED 0.55
Compound (SMILES): N[C@H](C(=O)O)[C@H]1CC(O)=NO1
InChIKey: NTHMUJMQOXQYBR-FONMRSAGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Activity at rat cloned mGluR1a expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: EC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 160.13, ALogP -0.94, HBA 4, HBD 3, PSA 105.14, QED 0.48
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)c1
InChIKey: ZFMMEJFOLCBUGE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 308.34, ALogP 2.98, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1CC(O)=NO1
InChIKey: NTHMUJMQOXQYBR-OKKQSCSOSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Activity at rat cloned iGluR4 expressed in human HEK293 cells by calcium imaging assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 160.13, ALogP -0.94, HBA 4, HBD 3, PSA 105.14, QED 0.48
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3cccc4ccccc34)cc12
InChIKey: SGTDUJKKGWWCEY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 330.39, ALogP 4.52, HBA 3, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccccc3)ccc12)C1CC1
InChIKey: AFBWGXIHPVUWLP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 278.32, ALogP 2.97, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)c(O)c3)ccc12)C1CC1
InChIKey: KUDIRKNAQFWKAI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 310.31, ALogP 2.38, HBA 5, HBD 4, PSA 111.13, QED 0.56
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3ccc4ccccc4c3)cc12
InChIKey: ABQLVQSYGVOLAD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 330.39, ALogP 4.52, HBA 3, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): Nc1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1
InChIKey: SVCZKVJSCXQSMW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: QGTCNXNNPZMXFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CN1CCN(c2ccc3cc(Cl)ccc3n2)CC1
InChIKey: PKWXICSBZZLGCF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 261.76, ALogP 2.64, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(Cn2cc(NC(=O)c3noc4c3CC(C(C)(C)C)CC4)cn2)cc1
InChIKey: DOPHIHNKZIAKJQ-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.59, ALogP 5.28, HBA 7, HBD 1, PSA 99.25, QED 0.5
Compound (SMILES): Nc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: QEXWYOQRSGNLDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3ncc(-c4ccccc4)[nH]3)c2c1
InChIKey: DBOGSXSBFWKDRX-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 486.62, ALogP 5.81, HBA 4, HBD 3, PSA 99.87, QED 0.22
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc4ccc(Cl)cc4[nH]3)c2c1
InChIKey: AURHBCXEYHGOLZ-DEOSSOPVSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.02, ALogP 5.95, HBA 4, HBD 3, PSA 99.87, QED 0.22
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2ccccc2C1
InChIKey: UJAQFXNVJNHNFX-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 426.6, ALogP 6.32, HBA 3, HBD 0, PSA 25.36, QED 0.48
Compound (SMILES): O[C@@H](CN1C2CCC1CC(c1ccccc1)C2)c1cccc(Br)c1
InChIKey: OPZPEBWJFYVOEI-SLQSYFLNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma 1 receptor in guinea pig brain cortical membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 386.33, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): NCCCNCCNCCCN
InChIKey: RXFCIXRFAJRBSG-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Activation of procaspase 2 after 24 hrs
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 174.29, ALogP -1.14, HBA 4, HBD 4, PSA 76.1, QED 0.33
Compound (SMILES): O=C(c1cc2c(cc1F)O[C@@](c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
InChIKey: VUCKSZWMRCSPME-DEOSSOPVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 492.31, ALogP 5.42, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): O=C(c1cc2c(cc1Cl)OC(c1ccccc1)(c1ccccc1)O2)N1CCOCC1
InChIKey: YGYOXYYVENEFEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 421.88, ALogP 4.48, HBA 4, HBD 0, PSA 48, QED 0.63
Compound (SMILES): O=S(=O)(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCC(F)(F)CC1
InChIKey: NZAJPBNDRAFVEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 547.45, ALogP 5.47, HBA 4, HBD 0, PSA 55.84, QED 0.41
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)Oc3cc(F)c(CN4CCOCC4)cc3O2)cc1
InChIKey: NBHSLCWSMRDUQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 427.42, ALogP 4.61, HBA 4, HBD 0, PSA 30.93, QED 0.61
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(F)cc1)O2)N1CCCCC1
InChIKey: SOMVVAYJNDYGDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.43, ALogP 5.4, HBA 3, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)c(O)c1
InChIKey: ZTIPWOFLPVWZDX-WEVVVXLNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccccc1)(c1ccccc1)O2)N1CCCCC1
InChIKey: XTESHPWNXCEONX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 403.45, ALogP 5.12, HBA 3, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): O=c1on(CCCO)c(-c2ccncc2)c1-c1ccc(F)cc1
InChIKey: BDAJDADWCCLBHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 314.32, ALogP 2.69, HBA 5, HBD 1, PSA 68.26, QED 0.79
Compound (SMILES): O=c1on(C(=S)Nc2ccc(F)cc2)c(-c2ccncc2)c1-c1ccc(F)cc1
InChIKey: RLIJPLNYUFBNCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 409.42, ALogP 4.69, HBA 5, HBD 1, PSA 60.06, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)cc1)n1oc(=O)c(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: CKFMCYOQTPXIQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 393.35, ALogP 4.53, HBA 5, HBD 1, PSA 77.13, QED 0.55
Compound (SMILES): CCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: PYTKEEPWAQUNIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.39, ALogP 4.92, HBA 4, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): CCNC(=O)n1oc(=O)c(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: IUJOTJLQVZWRKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 327.32, ALogP 2.89, HBA 5, HBD 1, PSA 77.13, QED 0.8
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(Cl)c(C(F)(F)F)cc2N1
InChIKey: KUMADDIKXWCDPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.78, ALogP 5.01, HBA 4, HBD 1, PSA 59.28, QED 0.65
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: KJFSUONZDZKWIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.36, ALogP 4.66, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3ccc(-c4ccccc4)cc3)cc12
InChIKey: QSXQMPVZQTYTNO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 356.43, ALogP 5.03, HBA 3, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CC(C)CNc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: SLZWQLBLGIMSRX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 441.46, ALogP 5.42, HBA 5, HBD 2, PSA 71.31, QED 0.56
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3cccnc3)cc12
InChIKey: SVEYNURJTZJXIG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 281.32, ALogP 2.76, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3ccncc3)cc12
InChIKey: RMFBRVNMUBERNS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 281.32, ALogP 2.76, HBA 4, HBD 2, PSA 83.56, QED 0.77