lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)NCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O
InChIKey: GMUMTZTXNFBJRO-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 631.82, ALogP 5.05, HBA 6, HBD 2, PSA 111.29, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)NCCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O
InChIKey: ZDGXEEXFKRKORW-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 645.84, ALogP 5.44, HBA 6, HBD 2, PSA 111.29, QED 0.33
Compound (SMILES): NCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O
InChIKey: BUFVCRHNPRXVHX-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 517.67, ALogP 3.09, HBA 5, HBD 2, PSA 98.98, QED 0.59
Compound (SMILES): NCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O
InChIKey: ZPQOTEJEFKQUOC-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 531.7, ALogP 3.48, HBA 5, HBD 2, PSA 98.98, QED 0.51
Compound (SMILES): CS(=O)(=O)NCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O
InChIKey: ADQUNHYPPRCFBH-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 595.77, ALogP 2.68, HBA 6, HBD 2, PSA 119.13, QED 0.43
Compound (SMILES): CS(=O)(=O)NCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O
InChIKey: COVSRTWQQDBGMQ-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 609.79, ALogP 3.07, HBA 6, HBD 2, PSA 119.13, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)CC1
InChIKey: YUAYIXDOZFBVPT-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 617.79, ALogP 4.34, HBA 6, HBD 0, PSA 93.71, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)CC1
InChIKey: IFUJBYWWWUFTAU-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 643.83, ALogP 5.09, HBA 6, HBD 0, PSA 93.71, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCNCC2)CN3c2ccccc2)cc1
InChIKey: OGTLRIVKQDXKIQ-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 517.67, ALogP 2.7, HBA 5, HBD 1, PSA 76.2, QED 0.68
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O)N1CCNCC1
InChIKey: FCLQTYQFECIMBU-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 543.71, ALogP 3.45, HBA 5, HBD 1, PSA 76.2, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCN(S(C)(=O)=O)CC2)CN3c2ccccc2)cc1
InChIKey: NESMFLWTNRLKDJ-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 595.77, ALogP 2.37, HBA 6, HBD 0, PSA 101.55, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)CC1
InChIKey: PVVREIFMOYTBEF-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 621.8, ALogP 3.12, HBA 6, HBD 0, PSA 101.55, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCN(S(=O)(=O)c4ccccc4)CC2)CN3c2ccccc2)cc1
InChIKey: LYZGHYDMHXXGRS-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 657.84, ALogP 3.8, HBA 6, HBD 0, PSA 101.55, QED 0.4
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: DSSUSUBIJQZBGY-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 683.88, ALogP 4.55, HBA 6, HBD 0, PSA 101.55, QED 0.36
Compound (SMILES): CCC1CCCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)C1
InChIKey: YWPTXQVIYVNKRK-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 570.78, ALogP 5.66, HBA 4, HBD 0, PSA 64.17, QED 0.45
Compound (SMILES): CCC1CCCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)C1
InChIKey: IRUXBOBIFWAWNZ-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 544.74, ALogP 4.91, HBA 4, HBD 0, PSA 64.17, QED 0.54
Compound (SMILES): CC1CCCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)C1
InChIKey: WBQGXOLRCUSPNY-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 530.71, ALogP 4.52, HBA 4, HBD 0, PSA 64.17, QED 0.58
Compound (SMILES): CC1CCCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)C1
InChIKey: VONOIIGXABMUNL-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 556.75, ALogP 5.27, HBA 4, HBD 0, PSA 64.17, QED 0.5
Compound (SMILES): NC(=O)c1cn(-c2cccc(-c3ccccc3OC(F)(F)F)c2)nc1C(N)=O
InChIKey: WDCIJCXKWDLRCH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 390.32, ALogP 2.64, HBA 5, HBD 2, PSA 113.23, QED 0.7
Compound (SMILES): Cc1c(C(N)=O)c(C(N)=O)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIKey: BKGRPPQRGSQIIQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 404.35, ALogP 2.94, HBA 5, HBD 2, PSA 113.23, QED 0.68
Compound (SMILES): NC(=O)c1nn(-c2cccc(-c3ccccc3OC(F)(F)F)c2)c(C(N)=O)c1C(N)=O
InChIKey: TYFJSISVIKFMMY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.35, ALogP 1.73, HBA 6, HBD 3, PSA 156.32, QED 0.54
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1
InChIKey: NUSVQLKNXPBOPF-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 by VIPR assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 390.32, ALogP 2.64, HBA 5, HBD 2, PSA 113.23, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(C(N)=O)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIKey: NQAJNWXTVRLBIV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.36, ALogP 3.71, HBA 6, HBD 1, PSA 96.44, QED 0.61
Compound (SMILES): CCNC(=O)c1cc(C(N)=O)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIKey: COYARYHUPVTNHQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.38, ALogP 3.29, HBA 5, HBD 2, PSA 99.24, QED 0.64
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cccc(Cl)c3Cl)c2)n1
InChIKey: DGWRNHGCWSDWKG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 375.21, ALogP 3.04, HBA 4, HBD 2, PSA 104, QED 0.73
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3ccccc3C(F)(F)F)c2)n1
InChIKey: VPQNAOYBUITQEX-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 by VIPR assay
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 374.32, ALogP 2.76, HBA 4, HBD 2, PSA 104, QED 0.73
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)c2)n1
InChIKey: MIGUNWYRDMCMDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 442.32, ALogP 3.77, HBA 4, HBD 2, PSA 104, QED 0.6
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3c(C(F)(F)F)cccc3C(F)(F)F)c2)n1
InChIKey: TXQLTRDOWRVVIF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 442.32, ALogP 3.77, HBA 4, HBD 2, PSA 104, QED 0.6
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cccc(OC(F)(F)F)c3F)c2)n1
InChIKey: GQXMBNZPGIEYQG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 408.31, ALogP 2.77, HBA 5, HBD 2, PSA 113.23, QED 0.63
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3c(F)cccc3OC(F)(F)F)c2)n1
InChIKey: HGMBLKLOKFTAOU-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 by VIPR assay
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.31, ALogP 2.77, HBA 5, HBD 2, PSA 113.23, QED 0.63
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cc(C(F)(F)F)ccc3OC(F)(F)F)c2)n1
InChIKey: JNPMBTFQNYBLOP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 458.32, ALogP 3.65, HBA 5, HBD 2, PSA 113.23, QED 0.57
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2ccc(F)c(-c3ccccc3OC(F)(F)F)c2)n1
InChIKey: ZNADTDYWZUJKBS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 408.31, ALogP 2.77, HBA 5, HBD 2, PSA 113.23, QED 0.63
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3ccc(F)cc3OCC(F)(F)C(F)(F)F)c2)n1
InChIKey: WISFZHDUKWADFP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 472.35, ALogP 3.45, HBA 5, HBD 2, PSA 113.23, QED 0.51
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n1
InChIKey: MFMKNWRHVZVDBH-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 by VIPR assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 472.35, ALogP 3.45, HBA 5, HBD 2, PSA 113.23, QED 0.51
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cccc(OC(F)(F)F)c3OCC(F)(F)C(F)(F)F)c2)n1
InChIKey: FCXMXLXAUSDGLN-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 by VIPR assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 538.35, ALogP 4.21, HBA 6, HBD 2, PSA 122.46, QED 0.42
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cccc(C(F)(F)F)c3OCC(F)(F)C(F)(F)F)c2)n1
InChIKey: LQBHOJPQVSFKSZ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 by VIPR assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.35, ALogP 4.33, HBA 5, HBD 2, PSA 113.23, QED 0.45
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C
InChIKey: ABAQQOGVBDUREK-GSKOZKOASA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2711.16
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: TXHKPRKCPHMEKU-GCZUVAQZSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 2743.25
Compound (SMILES): CCC(C)C(NC(=O)c1ccccc1)C(=O)N1CCc2ccccc21
InChIKey: ZVJMRPCDQIPYRL-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mus musculus
UniProt: P04925
Assay: Binding affinity to mouse recombinant PrP (121-231) after 10 mins by surface plasmon resonance assay
Measurement: Kd = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 336.44, ALogP 3.42, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCCCNc1nc2ccccc2n1CC(=O)N1CCc2ccccc21
InChIKey: TXARLPNMGYRMFZ-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mus musculus
UniProt: P04925
Assay: Binding affinity to mouse recombinant PrP (121-231) after 10 mins by surface plasmon resonance assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.45, ALogP 3.84, HBA 4, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): Cc1cccc2cc3c(N)c(C(=O)NC4CCCC4)sc3nc12
InChIKey: KHNIGIBKPXEMDL-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mus musculus
UniProt: P04925
Assay: Binding affinity to mouse recombinant PrP (121-231) after 10 mins by surface plasmon resonance assay
Measurement: Kd = 86100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 325.44, ALogP 4.01, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCCN1CCCCC1)OCCO3
InChIKey: VGMUYOYHJSNUON-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mus musculus
UniProt: P04925
Assay: Binding affinity to mouse recombinant PrP (121-231) after 10 mins by surface plasmon resonance assay
Measurement: Kd = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 344.48, ALogP 3.89, HBA 5, HBD 0, PSA 34.59, QED 0.79
Compound (SMILES): Cc1cccc2cc(C#N)c(N3CCCN(C(=O)C4CCC4)CC3)nc12
InChIKey: ODMYUYADYMQKLZ-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 348.45, ALogP 3.25, HBA 4, HBD 0, PSA 60.23, QED 0.84
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NC1CCc2ccccc2C1
InChIKey: WJEOVZCPVSJPQG-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mus musculus
UniProt: P04925
Assay: Binding affinity to mouse recombinant PrP (121-231) after 10 mins by surface plasmon resonance assay
Measurement: Kd = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 304.39, ALogP 3.38, HBA 1, HBD 2, PSA 44.89, QED 0.77
Compound (SMILES): CN1/C(=C/C(=O)Nc2cccs2)c2ccccc2CC1(C)C
InChIKey: QQUUCEXIWQGDKH-RVDMUPIBSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 312.44, ALogP 3.99, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C
InChIKey: GJCHIBBCHWAZCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 550.3 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.27, ALogP 4.42, HBA 4, HBD 1, PSA 51.85, QED 0.72
Compound (SMILES): CCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C
InChIKey: ZOTYAJXIEVKGPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 272.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 391.3, ALogP 4.81, HBA 4, HBD 1, PSA 51.85, QED 0.61
Compound (SMILES): CCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C
InChIKey: FVRAHOUSXRPGHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 405.33, ALogP 5.2, HBA 4, HBD 1, PSA 51.85, QED 0.55
Compound (SMILES): Cc1c(C(=O)NCCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: FXIMAZQXUVYWEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 534.4 nM (pChEMBL 6.269999980926514)
Descriptors: MW 421.33, ALogP 4.17, HBA 5, HBD 2, PSA 72.08, QED 0.54
Compound (SMILES): CCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C
InChIKey: CMKFIMKZZCVGHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 124.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 419.36, ALogP 5.59, HBA 4, HBD 1, PSA 51.85, QED 0.48
Compound (SMILES): CCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C
InChIKey: YJTWMZAVLSDQNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.38, ALogP 5.98, HBA 4, HBD 1, PSA 51.85, QED 0.42
Compound (SMILES): CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIKey: UACMNCZEXUZPAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 290.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 405.33, ALogP 5.03, HBA 4, HBD 1, PSA 51.85, QED 0.65
Compound (SMILES): CCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIKey: BIYITNDKXCVEFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 123.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 419.36, ALogP 5.42, HBA 4, HBD 1, PSA 51.85, QED 0.54
Compound (SMILES): CCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIKey: CMHCZVLVBJHYLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 182.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 433.38, ALogP 5.82, HBA 4, HBD 1, PSA 51.85, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: RRKHFMZRDDPEFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 372.3 nM (pChEMBL 6.429999828338623)
Descriptors: MW 449.38, ALogP 4.79, HBA 5, HBD 2, PSA 72.08, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1
InChIKey: OKLLQEQVBOXGNV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.54, ALogP 4.47, HBA 5, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(OCc2ccccc2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIKey: PKYPYFWOAAMLCH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.48, ALogP 4.24, HBA 5, HBD 0, PSA 76.57, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIKey: CBFIHQCACGMSHE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.4, ALogP 3.99, HBA 5, HBD 0, PSA 76.57, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1
InChIKey: QMVMTEKLTFRTEL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.57, ALogP 4.95, HBA 4, HBD 0, PSA 63.68, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIKey: HXKDSNZJKHAINQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.43, ALogP 4.61, HBA 4, HBD 0, PSA 67.34, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1
InChIKey: NVYIUOYOCQKBAB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.46, ALogP 2.5, HBA 6, HBD 0, PSA 79.81, QED 0.71
Compound (SMILES): CC1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCCCC2
InChIKey: MWWNFBMMPFQKBZ-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mus musculus
UniProt: P04925
Assay: Binding affinity to mouse recombinant PrP (121-231) after 10 mins by surface plasmon resonance assay
Measurement: Kd = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 331.49, ALogP 3.7, HBA 4, HBD 1, PSA 56.13, QED 0.86
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)NC1CCCC1
InChIKey: RKRONGDGKDKPII-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 338.41, ALogP 2.94, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)NC1CCCc2ccccc21
InChIKey: HHPRWTYVMCLEAL-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 347.42, ALogP 3.05, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): N#Cc1c(NC(=O)c2cc3c(s2)CCCC3)sc2c1CCCC2
InChIKey: KBAIMRGUHGKBAH-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 342.49, ALogP 4.69, HBA 4, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COc1ncnc2sccc12
InChIKey: SZWQQVLDJAKLMD-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 325.39, ALogP 3.05, HBA 5, HBD 0, PSA 55.32, QED 0.74
Compound (SMILES): CC1CCCCC1NC(=O)COc1ncnc2sc3c(c12)CCC3
InChIKey: VEOCSWCVKDPCCM-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 345.47, ALogP 3.25, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): C=C(F)c1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br
InChIKey: BGJMKHPWCFXMOW-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P43828
Assay: Inhibition of Haemophilus influenzae MetRS
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 450.38, ALogP 5.19, HBA 4, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): O=C(O)c1ccc2[nH]c(C[n+]3ccccc3)nc2c1.[Cl-]
InChIKey: QKIXFJHBTRAWQR-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 254.27, ALogP 1.6, HBA 2, HBD 2, PSA 69.86, QED 0.7
Compound (SMILES): CN(CC1CCCCN1C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: JYLAXWCUPMUZAQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 593.62, ALogP 6.18, HBA 7, HBD 1, PSA 60.42, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(NCc3ccccn3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: HULIPYRTZHBHFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 559.52, ALogP 6.27, HBA 7, HBD 2, PSA 78.86, QED 0.27
Compound (SMILES): Cc1c(C(=O)NCCC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: HAEKROWHXRTASV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 419.36, ALogP 5.44, HBA 4, HBD 1, PSA 51.85, QED 0.6
Compound (SMILES): CCCCCCNC(=O)c1nn(-c2ccc(F)cc2F)c(-n2c(C)ccc2C)c1C
InChIKey: UXFOBTSZLFVGIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 311.4 nM (pChEMBL 6.510000228881836)
Descriptors: MW 414.5, ALogP 5.18, HBA 4, HBD 1, PSA 51.85, QED 0.52
Compound (SMILES): CCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIKey: WHMLWXOXVBGRER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 461.44, ALogP 6.6, HBA 4, HBD 1, PSA 51.85, QED 0.37
Compound (SMILES): CCCCCCCNC(=O)c1nn(-c2ccc(F)cc2F)c(-n2c(C)ccc2C)c1C
InChIKey: DUUXCCPQNNWALD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 368.2 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428.53, ALogP 5.57, HBA 4, HBD 1, PSA 51.85, QED 0.45
Compound (SMILES): Cc1c(C(=O)NC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: WGANSTLQKROOFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 518.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 377.28, ALogP 4.42, HBA 4, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): Cc1c(C(=O)NC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: UUNYGEIDPSTHSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.3, ALogP 4.81, HBA 4, HBD 1, PSA 51.85, QED 0.7
Compound (SMILES): CCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C
InChIKey: GMORXCFKPPSPDS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 405.33, ALogP 5.2, HBA 4, HBD 1, PSA 51.85, QED 0.63
Compound (SMILES): CCCCCCC(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C
InChIKey: DOQRGXMYBKLLBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 157.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.41, ALogP 6.37, HBA 4, HBD 1, PSA 51.85, QED 0.39
Compound (SMILES): Cc1c(C(=O)NC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: VRVLDRRTPIDVKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 233.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 405.33, ALogP 5.03, HBA 4, HBD 1, PSA 51.85, QED 0.66
Compound (SMILES): Cc1c(C(=O)NC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: GCFMMKUQCAWLIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 150.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.36, ALogP 5.42, HBA 4, HBD 1, PSA 51.85, QED 0.62
Compound (SMILES): CCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIKey: XQGJEFOMDMDKQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 193.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 433.38, ALogP 5.81, HBA 4, HBD 1, PSA 51.85, QED 0.55
Compound (SMILES): Cc1c(C(=O)NCCC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: XCGNJCOSCDTVPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 447.41, ALogP 6.06, HBA 4, HBD 1, PSA 51.85, QED 0.52
Compound (SMILES): CCCCCCC(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIKey: DBYVWPJEBJQHIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 104.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 475.46, ALogP 6.98, HBA 4, HBD 1, PSA 51.85, QED 0.34
Compound (SMILES): Cc1c(C(=O)NCCC(C)(C)C)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: BDEOVMZDXDAANU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells
Measurement: Ki = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 414.5, ALogP 5.03, HBA 4, HBD 1, PSA 51.85, QED 0.64
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIKey: IFEXFWPCHBOSRU-POHAHGRESA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.37, ALogP 1.98, HBA 5, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C2N[C@H](C(=O)O)CS2)cc1
InChIKey: QQGIACMPSDVFRS-KKFHFHRHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 45 mins
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 365.46, ALogP 3.64, HBA 5, HBD 2, PSA 67.15, QED 0.74
Compound (SMILES): NC(=O)[C@@H]1CSC(c2cn(-c3ccccc3)nc2-c2ccccc2)N1
InChIKey: MQZMOJGPULPIFR-UCFFOFKASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 45 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 350.45, ALogP 2.73, HBA 5, HBD 2, PSA 72.94, QED 0.76
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C2N[C@H](C(N)=O)CS2)cc1
InChIKey: OGIHLRJSKZUSKH-DIMJTDRSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 45 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 364.47, ALogP 3.04, HBA 5, HBD 2, PSA 72.94, QED 0.75
Compound (SMILES): COc1cc(/C=C/c2ccc3ccc(C(=O)[O-])c(O)c3n2)cc(O)c1O.[Na+]
InChIKey: ISUUDPIEZWYMIT-DPZBITMOSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 integrase strand transfer activity
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 353.33, ALogP 3.23, HBA 6, HBD 4, PSA 120.11, QED 0.53
Compound (SMILES): COc1cc(/C=C/c2ccc3ccc(C(=O)[O-])c(O)c3n2)cc(OC)c1O.[Na+]
InChIKey: XBUAFPJRHPPARB-ZIKNSQGESA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 integrase strand transfer activity
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 367.36, ALogP 3.53, HBA 6, HBD 3, PSA 109.11, QED 0.63
Compound (SMILES): Cc1cn(C/C=C/Cn2c(=O)n3c4c(cccc42)CC(N)C3)c(=O)[nH]c1=O
InChIKey: RAQGAPLVLNFHCE-NSCUHMNNSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry
Measurement: Ki = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.41, ALogP 0.1, HBA 7, HBD 2, PSA 107.81, QED 0.64
Compound (SMILES): CC(=O)Nc1cc2c3c(c1)n(C/C=C/Cn1cc(C)c(=O)[nH]c1=O)c(=O)n3CCC2
InChIKey: GFCNDKMSXFLPQQ-ONEGZZNKSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 409.45, ALogP 1.12, HBA 7, HBD 2, PSA 110.89, QED 0.62
Compound (SMILES): CC(=O)NC1Cc2cccc3c2n(c(=O)n3C/C=C/Cn2cc(C)c(=O)[nH]c2=O)C1
InChIKey: LUHPFFVCCHBAKX-ONEGZZNKSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 409.45, ALogP 0.28, HBA 7, HBD 2, PSA 110.89, QED 0.59
Compound (SMILES): Cc1cn(C/C=C/Cn2c(=O)n3c4c(cc(N)cc42)CCC3)c(=O)[nH]c1=O
InChIKey: CPYWRFNGEIVHPF-NSCUHMNNSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 367.41, ALogP 0.75, HBA 7, HBD 2, PSA 107.81, QED 0.52
Compound (SMILES): Cc1cn(C/C=C/CN2c3cccc4c3N(CCC4)S2(=O)=O)c(=O)[nH]c1=O
InChIKey: IZLRBVGNBNSXFQ-NSCUHMNNSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 388.45, ALogP 0.92, HBA 5, HBD 1, PSA 95.48, QED 0.79
Compound (SMILES): O=c1[nH]c(=O)n(C/C=C/CN2c3cccc4c3N(CCC4)S2(=O)=O)cc1Br
InChIKey: SZVGFWQEBHHYCG-OWOJBTEDSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 453.32, ALogP 1.37, HBA 5, HBD 1, PSA 95.48, QED 0.71
Compound (SMILES): CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O[C@@H]2[C@@H](OC(=O)CCCCCCCCC)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C
InChIKey: RWELBFDBNJXLOK-RQSNGXSLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1-mediated PGE2 production after 2 mins by liquid scintillation counting
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1305.69
Compound (SMILES): O=C1C=C(Nc2ccc(O)cc2)C(=O)c2ccccc21
InChIKey: BLXXUTVXRNZUQX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPH receptor B2 using ELISA
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 265.27, ALogP 2.77, HBA 4, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIKey: TWSTVDPXWQPIIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human alpha3beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cncc(C(=O)N4CCC4)c3)cccc2c1N
InChIKey: ZRHJFOQMTHUEKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human alpha3beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 390.45, ALogP 2.26, HBA 6, HBD 2, PSA 114.1, QED 0.69
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3ncccn3)cccc2c1N
InChIKey: LHKDIYKHGIOMPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human alpha3beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 308.35, ALogP 1.81, HBA 6, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): Nc1c2c(nc3c(-c4cncnc4)cccc13)CN(C1CCC1)C2=O
InChIKey: PEEGZDFBOLCRFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human alpha2beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3ncccn3)c(F)ccc2c1N
InChIKey: OKKCDBHXMZEFNG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human alpha2beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 326.34, ALogP 1.95, HBA 6, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: PPMUFCXCVKVCSV-VNNAKPRGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 468.72, ALogP 7.53, HBA 3, HBD 0, PSA 43.37, QED 0.29
Compound (SMILES): COC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: WBUCFEOIQMRVHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5-HT6 receptor by radioligand displacement assay
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.51, ALogP 4.09, HBA 5, HBD 1, PSA 57.7, QED 0.69