lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCOCC3)C2=O)cc1
InChIKey: JQYYZEGXJPYRRZ-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 395.46, ALogP 2.49, HBA 5, HBD 2, PSA 83.88, QED 0.81
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCNCC3)C2=O)cc1
InChIKey: QJNWMBPHFFQJHB-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 394.48, ALogP 2.07, HBA 5, HBD 3, PSA 86.68, QED 0.72
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCN(C)CC3)C2=O)cc1
InChIKey: NEZMJXSOLFCLPF-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.5, ALogP 2.41, HBA 5, HBD 2, PSA 77.89, QED 0.79
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCN(C(=O)OC(C)(C)C)CC3)C2=O)cc1
InChIKey: QOGWENXQKQHNGY-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.59, ALogP 3.71, HBA 6, HBD 2, PSA 104.19, QED 0.66
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(CC3CCCCC3)C2=O)cc1
InChIKey: OJQMFTWVKXBCBC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 407.51, ALogP 3.89, HBA 4, HBD 2, PSA 74.65, QED 0.76
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(CC3CCOCC3)C2=O)cc1
InChIKey: KKROSRYNPGAQGH-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 409.49, ALogP 2.74, HBA 5, HBD 2, PSA 83.88, QED 0.77
Compound (SMILES): COc1cccc(C2(c3cccc(OC)c3)NC(=N)N(C3CCCCC3)C2=O)c1
InChIKey: CFOCZHLGHZFLCC-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.49, ALogP 3.65, HBA 4, HBD 2, PSA 74.65, QED 0.81
Compound (SMILES): COc1ccc(/C=C/C2=[N+]3C(=Cc4c(CCNC(C)=O)c5cc(OC)ccc5n4[B-]3(F)F)C=C2)cc1
InChIKey: WWTYLKQHUUWNJF-QPJJXVBHSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 489.33
Compound (SMILES): COc1ccc(C2=[N+]3C(=Cc4c(CCNC(C)=O)c5cc(OC)ccc5n4[B-]3(F)F)C=C2)cc1
InChIKey: WOTFUJMUDDQYAQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 463.29
Compound (SMILES): CCC1=C(C)C2=Cc3c(CCNC(C)=O)c4cc(OC)ccc4n3[B-](F)(F)[N+]2=C1C
InChIKey: SCQVGTPWFPDYTJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 413.28
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c1n2[B-](F)(F)[N+]2=C(C)C=C(C)C2=C1
InChIKey: WRHRFLCETQDSTP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 385.22
Compound (SMILES): COc1ccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc1OC
InChIKey: YLSKPWFLSHNDEO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Binding affinity to N-terminal 6xHis-tagged human recombinant FGFR1 (458 to 765) by isothermal titration calorimetric analysis
Measurement: Kd = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 435.49, ALogP 3.65, HBA 9, HBD 3, PSA 123.01, QED 0.34
Compound (SMILES): COc1ccc(NC(c2ccccc2Cl)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: OZWVCWVKHSGKMU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.91, ALogP 6.35, HBA 3, HBD 2, PSA 46.28, QED 0.39
Compound (SMILES): COc1ccc(NC(c2ccc(OC(F)(F)F)cc2)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: ZUOHBIMVZDXLKE-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 456.46, ALogP 6.59, HBA 4, HBD 2, PSA 55.51, QED 0.33
Compound (SMILES): COc1ccc(NC(c2ccc(C(F)(F)F)cc2)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: ZLBSKWHEUQSLOG-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 440.47, ALogP 6.71, HBA 3, HBD 2, PSA 46.28, QED 0.35
Compound (SMILES): COc1ccc(C(Nc2ccc(OC)c(OC)c2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: CBUUIRGCKAEAJC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 402.49, ALogP 5.7, HBA 4, HBD 2, PSA 55.51, QED 0.42
Compound (SMILES): COc1ccc(NC(c2ccccc2Cl)c2c(C)[nH]c3cc(C)ccc23)cc1OC
InChIKey: MECVKCZZYMNOSX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 420.94, ALogP 6.66, HBA 3, HBD 2, PSA 46.28, QED 0.37
Compound (SMILES): Cc1ccc2c(C(Nc3ccc(OC(F)(F)F)cc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: TZNNEFMPBQBCKN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.88, ALogP 7.54, HBA 2, HBD 2, PSA 37.05, QED 0.33
Compound (SMILES): Cc1ccc2c(C(Nc3ccc(Cl)cc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: GERLMOJTQDTWRN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 395.33, ALogP 7.29, HBA 1, HBD 2, PSA 27.82, QED 0.37
Compound (SMILES): COc1ccc2c(C(Nc3ccc(Cl)cc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: KHELNPXGIRCYJN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 411.33, ALogP 6.99, HBA 2, HBD 2, PSA 37.05, QED 0.37
Compound (SMILES): COc1ccc(C(Nc2ccc(C(F)(F)F)cc2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: NNTQFFZNUZBJND-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of 1,25(OH)2D3-induced VDR (unknown origin)-mediated CYP24A1 transcription expressed in HEK293T cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 410.44, ALogP 6.71, HBA 2, HBD 2, PSA 37.05, QED 0.38
Compound (SMILES): Cc1[nH]c2ccccc2c1C(NCc1ccccc1)c1ccccc1Cl
InChIKey: FCLRKOQXOJBTEP-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 360.89, ALogP 6.01, HBA 1, HBD 2, PSA 27.82, QED 0.45
Compound (SMILES): Cc1ccc2c(C(NCc3ccccc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: AQLSREXSXCXYPP-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 374.92, ALogP 6.32, HBA 1, HBD 2, PSA 27.82, QED 0.42
Compound (SMILES): Cc1ccc2c(C(NCc3ccc(C(F)(F)F)cc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: DOCFQDHUGXVTQU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.91, ALogP 7.34, HBA 1, HBD 2, PSA 27.82, QED 0.33
Compound (SMILES): Cc1ccc(CNC(c2ccccc2Cl)c2c(C)[nH]c3cc(C)ccc23)cc1
InChIKey: HKAUCVLSMSXIQN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 388.94, ALogP 6.63, HBA 1, HBD 2, PSA 27.82, QED 0.39
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1cccnc1
InChIKey: VUJJZSHDRCEVLA-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 347.85, ALogP 5.73, HBA 2, HBD 2, PSA 40.71, QED 0.49
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1ccncc1
InChIKey: MRHUTOXNFGNPFA-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 347.85, ALogP 5.73, HBA 2, HBD 2, PSA 40.71, QED 0.49
Compound (SMILES): COc1ncccc1C(Nc1ccc(Cl)cc1)c1c(C)[nH]c2ccccc12
InChIKey: HMKDBXFQTIAIEW-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.88, ALogP 5.73, HBA 3, HBD 2, PSA 49.94, QED 0.47
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1ncc[nH]1
InChIKey: ZQJUNMKUHZNGTJ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 336.83, ALogP 5.05, HBA 2, HBD 3, PSA 56.5, QED 0.49
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1nccs1
InChIKey: CKYVDHZHFCZJBC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 353.88, ALogP 5.79, HBA 3, HBD 2, PSA 40.71, QED 0.49
Compound (SMILES): Cc1nc2cc(NC(c3ccccc3Cl)c3c(C)[nH]c4ccccc34)ccc2s1
InChIKey: GCSKLLBVPVSKGW-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.97, ALogP 7.25, HBA 3, HBD 2, PSA 40.71, QED 0.32
Compound (SMILES): Cc1ccc2c(C(Nc3cccnc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: FPDIMVPBSSBDFS-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 361.88, ALogP 6.03, HBA 2, HBD 2, PSA 40.71, QED 0.47
Compound (SMILES): COc1ccc(NC(c2nccs2)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: LLMRMIHLJLRSNK-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 379.49, ALogP 5.15, HBA 5, HBD 2, PSA 59.17, QED 0.49
Compound (SMILES): COc1ncccc1NC(c1cccnc1)c1c(C)[nH]c2cc(C)ccc12
InChIKey: MWRFNJNGUSICNX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 358.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.83, QED 0.54
Compound (SMILES): Cc1ccc(NC(c2ccccc2Cl)c2c(C)[nH]c3ccccc23)cc1C
InChIKey: OHPHITAKOZIRQQ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 374.92, ALogP 6.95, HBA 1, HBD 2, PSA 27.82, QED 0.4
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
InChIKey: BKCDJTRMYWSXMC-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Binding affinity to recombinant human His-tagged SPIN1 (49 to 262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 329.44, ALogP 2.98, HBA 5, HBD 1, PSA 60.08, QED 0.82
Compound (SMILES): CC(C)N(Cc1c[nH]c2ncccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: GKLLTYZVZSJZPP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.38, ALogP 4.9, HBA 3, HBD 2, PSA 70.25, QED 0.65
Compound (SMILES): N#Cc1c(Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)O)CC3)c(=O)c3ccccc32)cccc1C(F)(F)F
InChIKey: WSTUZGSSQNKRSR-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 30 mins prior to substrate addition measured after 2 hrs by HTRF method
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 485.46, ALogP 3.99, HBA 6, HBD 1, PSA 105.09, QED 0.59
Compound (SMILES): Cc1c(F)ccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: UEPQJCJZMGAYPN-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 30 mins prior to substrate addition measured after 2 hrs by HTRF method
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 517.48, ALogP 4.44, HBA 6, HBD 1, PSA 105.09, QED 0.5
Compound (SMILES): Cc1cccc2c1c(=O)n(C[C@H]1CC[C@@H](C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: QDVBJHFEZRTDHU-CALCHBBNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 30 mins prior to substrate addition measured after 2 hrs by HTRF method
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 499.49, ALogP 4.3, HBA 6, HBD 1, PSA 105.09, QED 0.56
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]
InChIKey: MOUNHKKCIGVIDI-UHFFFAOYSA-L
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using GST-tagged Npl3 as substrate preincubated for 15 mins followed by enzyme addition measured after 1 hr by colorimetric assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 504.5, ALogP 3.54, HBA 7, HBD 6, PSA 190.33, QED 0.23
Compound (SMILES): O=C1C=C(Cc2ccc3cc(C(=O)O)ccc3c2)C(=O)C=C1O
InChIKey: VUGZMRFCEKKFGV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.29, ALogP 2.6, HBA 4, HBD 2, PSA 91.67, QED 0.85
Compound (SMILES): O=C1C=C(c2cccc3c2oc2ccccc23)C(=O)C=C1O
InChIKey: QAJQHGVDNVFZSI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.27, ALogP 3.56, HBA 4, HBD 1, PSA 67.51, QED 0.7
Compound (SMILES): CCCCCCC1=CC(=O)C(O)=CC1=O
InChIKey: NOGOWDCAWHPROC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-LO in human PMNL using arachidonic acid preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 208.26, ALogP 2.48, HBA 3, HBD 1, PSA 54.37, QED 0.56
Compound (SMILES): COC1=CC(=O)C(Oc2ccc3ccccc3c2)=CC1=O
InChIKey: CIOAGECGFRAAQT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 280.28, ALogP 2.78, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(O)cc2O)c1
InChIKey: NIWBLVBOHUGPST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.21, ALogP 2.67, HBA 4, HBD 2, PSA 83.6, QED 0.61
Compound (SMILES): Oc1ccc(Cc2ccccc2)c(O)c1
InChIKey: QVFIWTNWKHFVEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 200.24, ALogP 2.69, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): Oc1ccc(Cc2ccc3ccccc3c2)c(O)c1
InChIKey: YJGNYXTWTSKFNB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-LO in human PMNL using arachidonic acid preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): Oc1ccc(-c2cccc3c2oc2ccccc23)c(O)c1
InChIKey: VBKNFQUHXXADOB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.29, ALogP 4.66, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): Oc1ccc(-c2cccc3c2Sc2ccccc2S3)c(O)c1
InChIKey: SFHCRTNQKWZASO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-LO in human PMNL using arachidonic acid preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 5.38, HBA 4, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): Oc1ccc(-c2csc3ccccc23)c(O)c1
InChIKey: NRPJYIQZRBZZTI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.3, ALogP 3.98, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)c1ccc(O)cc1O
InChIKey: AOQZGVMFLKCIIQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 3.68, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): COC1=CC(=O)C(O)=C(Cc2ccccc2)C1=O
InChIKey: GFWZCNDMMYPESA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.25, ALogP 1.72, HBA 4, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): COC1=CC(=O)C(O)=C(Cc2ccc3ccccc3c2)C1=O
InChIKey: JWLSFAVMVKIDRW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 2.88, HBA 4, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): O=C1C=C(O)C(=O)C(CC2CCCCC2)=C1O
InChIKey: MTOWBTLQMSWQJS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 2.36, HBA 4, HBD 2, PSA 74.6, QED 0.72
Compound (SMILES): O=C1C=C(O)C(=O)C(CC2CCC3CCCCC3C2)=C1O
InChIKey: ZYJWXCFHIXLPHN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.36, ALogP 3.39, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3
InChIKey: JXDYOSVKVSQGJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.37, ALogP 5.14, HBA 6, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2cccc(Cl)c2)c1
InChIKey: XVUZVWSGEMVJHM-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2cc(C(F)(F)F)ccc2Cl)c1
InChIKey: NAWPDVZPFVQQOC-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 468.9, ALogP 5.24, HBA 4, HBD 2, PSA 71.45, QED 0.61
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(F)cc2)c1
InChIKey: LTLZTKVBFKKOAI-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 384.45, ALogP 3.71, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: ASKWEGSYUJLCPQ-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 434.46, ALogP 4.59, HBA 4, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIKey: IOTRBXRSOUGNJM-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 450.46, ALogP 4.47, HBA 5, HBD 2, PSA 80.68, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1
InChIKey: OQPUCJSRZGIBRY-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 396.49, ALogP 3.58, HBA 5, HBD 2, PSA 80.68, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1
InChIKey: UDGBSSQOXQPGCS-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 391.47, ALogP 3.44, HBA 5, HBD 2, PSA 95.24, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1
InChIKey: VECBWSBPNKPCSY-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 459.57, ALogP 2.94, HBA 6, HBD 3, PSA 117.62, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1
InChIKey: NQQANJKERHAMCF-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.54, ALogP 2.22, HBA 6, HBD 3, PSA 131.61, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1
InChIKey: NNVRAUSNCAGRHJ-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 3.27, HBA 5, HBD 3, PSA 108.75, QED 0.65
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1
InChIKey: KPTWEWDDTCIJLW-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 409.49, ALogP 2.67, HBA 5, HBD 3, PSA 114.54, QED 0.65
Compound (SMILES): O=C(NN1CCCCC1)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)c1
InChIKey: SWPXYHKNFLVXKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 563 nM (pChEMBL 6.25)
Descriptors: MW 385.9, ALogP 4.32, HBA 4, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): C[C@](O)(CNC(=O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)c1)C1CC1
InChIKey: BXGFSSIWENBFKG-QFIPXVFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 400.91, ALogP 4.08, HBA 4, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)c1
InChIKey: IRNGVYZGPNAVHN-PMACEKPBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)c1
InChIKey: IRNGVYZGPNAVHN-UXHICEINSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)c1
InChIKey: IRNGVYZGPNAVHN-VQTJNVASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cc(-c2ccc(Cl)cc2)c(OCC2CC2)cn1
InChIKey: XISMBMNCAOYBFD-UYAOXDASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(OCC2CC2)c(-c2ccc(Cl)cc2)n1
InChIKey: XVEVUOUYQFTGST-IEBWSBKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)n1
InChIKey: KZAZEXACXJEJFC-SJLPKXTDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 401.89, ALogP 3.62, HBA 5, HBD 2, PSA 84.34, QED 0.77
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cc(-c2ccc(Cl)cc2)c(OCC2CC2)nn1
InChIKey: HQXSCIAIRUQCLE-IEBWSBKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.89, ALogP 3.62, HBA 5, HBD 2, PSA 84.34, QED 0.77
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2Cl)n1CC1CCCCC1
InChIKey: PQBDBHYRIVQVTM-ISKFKSNPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 497, ALogP 6.75, HBA 3, HBD 2, PSA 54.26, QED 0.48
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OC2CCCC2)c(-c2cc(C(F)(F)F)ccc2Cl)c1
InChIKey: UCFBUCVIBJVXEU-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.93, ALogP 5.78, HBA 4, HBD 2, PSA 71.45, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OC2CCCCC2)c(-c2ccc(Cl)cc2)c1
InChIKey: MEBSEJXSUQGXAP-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3035 nM (pChEMBL 5.519999980926514)
Descriptors: MW 428.96, ALogP 5.15, HBA 4, HBD 2, PSA 71.45, QED 0.69
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(Oc2ccccc2)c(-c2ccc(Cl)cc2)c1
InChIKey: VRGKJDHYJZFRMQ-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1657 nM (pChEMBL 5.78000020980835)
Descriptors: MW 422.91, ALogP 5.23, HBA 4, HBD 2, PSA 71.45, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OC2CCCC2)c(-c2ccc(Cl)cc2)c1
InChIKey: BZPFVRQBUZSLQH-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 414.93, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OC2CCC2)c(-c2ccc(Cl)cc2)c1
InChIKey: ZOLAHCWMNHCSTF-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 400.91, ALogP 4.37, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): CCCCOc1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1
InChIKey: LTEYIYVUZFVJDE-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 402.92, ALogP 4.61, HBA 4, HBD 2, PSA 71.45, QED 0.66
Compound (SMILES): CC(C)Oc1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1
InChIKey: IDZDVJUAYQJHQD-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 388.9, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)c1
InChIKey: IRNGVYZGPNAVHN-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): COCCOc1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1
InChIKey: NWVOYLYQWIHTSN-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor overexpressed in HEK cells assessed as [35S]GTPgamma binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 404.89, ALogP 3.46, HBA 5, HBD 2, PSA 80.68, QED 0.69
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1
InChIKey: KMOLUSUCGKIBAQ-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 428.84, ALogP 4.38, HBA 4, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2ccccc2)c(-c2ccc(Cl)cc2)c1
InChIKey: FIOMBLBFVUIYQY-DHIUTWEWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.94, ALogP 5.01, HBA 4, HBD 2, PSA 71.45, QED 0.57
Compound (SMILES): Cc1cc(COc2ncc(C(=O)N[C@@H]3CCCC[C@H]3O)cc2-c2ccc(Cl)cc2)on1
InChIKey: YQVCVIQDCQDHGW-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 441.92, ALogP 4.31, HBA 6, HBD 2, PSA 97.48, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2ncccn2)c(-c2ccc(Cl)cc2)c1
InChIKey: CMVAZMSVUPMZKK-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 438.92, ALogP 3.8, HBA 6, HBD 2, PSA 97.23, QED 0.61
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2ccncc2)c(-c2ccc(Cl)cc2)c1
InChIKey: RESZTQWSVRJAHG-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 437.93, ALogP 4.41, HBA 5, HBD 2, PSA 84.34, QED 0.6
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2cccnc2)c(-c2ccc(Cl)cc2)c1
InChIKey: GZANEENHXGTSQQ-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 437.93, ALogP 4.41, HBA 5, HBD 2, PSA 84.34, QED 0.6
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2ccccn2)c(-c2ccc(Cl)cc2)c1
InChIKey: FEFCEQBFPNAQNT-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 437.93, ALogP 4.41, HBA 5, HBD 2, PSA 84.34, QED 0.6
Compound (SMILES): CN(CC1CC1)c1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1
InChIKey: ZCJCWQIZAYPVNC-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 413.95, ALogP 4.28, HBA 4, HBD 2, PSA 65.46, QED 0.74
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(CCC2CC2)c(-c2ccc(Cl)cc2)c1
InChIKey: DBDDKEGAVGGJFN-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 398.93, ALogP 4.78, HBA 3, HBD 2, PSA 62.22, QED 0.74