lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1-c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: DDMCEBZNVGTANO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 2.21, HBA 7, HBD 1, PSA 100.1, QED 0.57
Compound (SMILES): Nc1cccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)c1
InChIKey: RQXFGONOXLCUKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 2.21, HBA 7, HBD 1, PSA 100.1, QED 0.57
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)ccc2O1
InChIKey: XDSLDFTZUSOLPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.35, ALogP 3.65, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4cccc(F)c4)nn3)ccc2O1
InChIKey: LQEQGTWVKBGAHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 2.77, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccc(F)cc4)nn3)ccc2O1
InChIKey: BKEDNAZRNXNKOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 2.77, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3ccccc3)ccc2O1
InChIKey: APEWAJVMKZBLJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.35, ALogP 2.63, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): Nc1ccccc1-c1cnnn1-c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: VIPGBOUVBJVJJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 2.21, HBA 7, HBD 1, PSA 100.1, QED 0.57
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3ccc(OC(F)(F)F)cc3)ccc2O1
InChIKey: VFJZTZVTRXMCKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.35, ALogP 3.53, HBA 7, HBD 0, PSA 83.31, QED 0.62
Compound (SMILES): COc1cccc(-c2cnnn2-c2ccc3c(c2)C=CS(=O)(=O)O3)c1
InChIKey: IEPWPHCNHKKYTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.38, ALogP 2.64, HBA 7, HBD 0, PSA 83.31, QED 0.67
Compound (SMILES): COc1ccc(-c2cnnn2-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: UMUYLHQXRSPTRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.38, ALogP 2.64, HBA 7, HBD 0, PSA 83.31, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3cccc(C(F)(F)F)c3)ccc2O1
InChIKey: IJDAKAKWNFQESM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.35, ALogP 3.65, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: RXJNGXLPNTZGTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.35, ALogP 3.65, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3cccc(F)c3)ccc2O1
InChIKey: GOFMGVPBCDEHAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 2.77, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3ccc(F)cc3)ccc2O1
InChIKey: BEYJSXSPCJPMOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 2.77, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3cccc(Cl)c3)ccc2O1
InChIKey: HQPPBHVVNFVKJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.79, ALogP 3.28, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3ccc(Cl)cc3)ccc2O1
InChIKey: NCQWCWOXUSKEQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.79, ALogP 3.28, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): CNC(=O)Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: KMHPBJQCKOVVBL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.51, ALogP 2.26, HBA 7, HBD 1, PSA 79.18, QED 0.66
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: KNULJCSPCKMYTN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 378.46, ALogP 3.05, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(C(F)(F)F)cc54)CC3)nn2)cn1
InChIKey: XVMOOSRGRVWSLY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 428.46, ALogP 3.93, HBA 6, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(n4ccc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: YJKHGJGDWHXZBG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.44, ALogP 3.81, HBA 6, HBD 0, PSA 51.77, QED 0.55
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1sc(OC2CCOCC2)nc1[C@H]1CCCO1
InChIKey: PKFRAMMZHQBMFC-WIRDFQLBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 448.59, ALogP 3.22, HBA 7, HBD 2, PSA 89.91, QED 0.72
Compound (SMILES): N#CC1(COc2nc(C3CC3)c(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)s2)CC1
InChIKey: VITQRHMGQIAZJU-KIHWKNMKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.54, ALogP 3.37, HBA 6, HBD 2, PSA 95.24, QED 0.75
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.39, ALogP 3.04, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIKey: PHNBVYLTLRRMHB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): Cn1c(CN2CCOCC2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: GIMCXESHZUNKQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.65, ALogP 5.08, HBA 5, HBD 0, PSA 29.87, QED 0.42
Compound (SMILES): C#CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: CTGSLKYRZVBABZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 = 829.85 nM (pChEMBL 6.079999923706055)
Descriptors: MW 429.61, ALogP 4.97, HBA 4, HBD 1, PSA 29.43, QED 0.36
Compound (SMILES): C=CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: KVRTXVQQTAWRKG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 = 979.49 nM (pChEMBL 6.010000228881836)
Descriptors: MW 431.62, ALogP 5.53, HBA 4, HBD 1, PSA 29.43, QED 0.32
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)NCc1ccccc1)n2C
InChIKey: UDLRNLQUYOYAEF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.12, HBA 3, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): COc1ccc2c(c1)cc(CNCc1ccccc1)n2C
InChIKey: GJOALJLTIZLPNU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 280.37, ALogP 3.48, HBA 3, HBD 1, PSA 26.19, QED 0.77
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: IVEAMFQRMFQHLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 434.58, ALogP 5.43, HBA 5, HBD 0, PSA 43.7, QED 0.33
Compound (SMILES): Cn1c(C(=O)O)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: VZEKRYBNAKTFQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.53, ALogP 4.95, HBA 4, HBD 1, PSA 54.7, QED 0.54
Compound (SMILES): Cn1c(C(=O)NCc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: SQZHYASTMAIGQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.67, ALogP 6.18, HBA 4, HBD 1, PSA 46.5, QED 0.27
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: YVYQMYCCBJDVCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.64, ALogP 6.5, HBA 4, HBD 1, PSA 46.5, QED 0.28
Compound (SMILES): Cn1c(C(=O)N2CCOCC2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: OGDDOHQOIBQGBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.63, ALogP 4.72, HBA 5, HBD 0, PSA 46.94, QED 0.44
Compound (SMILES): C#CCNC(=O)c1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: JSXLPXFQNZANLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.59, ALogP 4.61, HBA 4, HBD 1, PSA 46.5, QED 0.39
Compound (SMILES): Cn1c(CO)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: GRSNPHJETKIVDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.54, ALogP 4.74, HBA 4, HBD 1, PSA 37.63, QED 0.56
Compound (SMILES): Cn1c(CNCc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: HCEAUUMECSIZQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 = 289.73 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481.68, ALogP 6.54, HBA 4, HBD 1, PSA 29.43, QED 0.25
Compound (SMILES): Cn1c(CNc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: BDELJWNINDTYLI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 = 849.18 nM (pChEMBL 6.070000171661377)
Descriptors: MW 467.66, ALogP 6.86, HBA 4, HBD 1, PSA 29.43, QED 0.26
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cscn1
InChIKey: CUPCYUWUZVDHKW-HGNGGELXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Competitive inhibition of recombinant his6-tagged DPP4 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by Michaelis-Menten equation analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 268.32, ALogP 0.48, HBA 5, HBD 1, PSA 83.01, QED 0.86
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cc2c(cc1Br)OCO2
InChIKey: NELULMBEPVQNFL-NHCYSSNCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 384.2, ALogP 1.51, HBA 5, HBD 1, PSA 88.58, QED 0.85
Compound (SMILES): Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C
InChIKey: WSVACSSBUCFLCD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 421.92, ALogP 4.53, HBA 8, HBD 2, PSA 108.53, QED 0.43
Compound (SMILES): COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1
InChIKey: RZXMIHOUHYSGJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 406.49, ALogP 2.5, HBA 8, HBD 3, PSA 111.11, QED 0.44
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal His-6-tagged recombinant human PAK4 using peptide substrate
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): CCNc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1
InChIKey: NDZPPXQOOUNQTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain assessed as phosphorylation of FRET peptide substrate at Ser/Thr20 by Zylite assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 337.39, ALogP 1.35, HBA 8, HBD 3, PSA 114.77, QED 0.62
Compound (SMILES): CC(C)(O)C#Cc1ccc2cnn(-c3ccnc(N)n3)c2c1
InChIKey: MVGFFUCPMFAGBV-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 293.33, ALogP 1.52, HBA 6, HBD 2, PSA 89.85, QED 0.66
Compound (SMILES): C[C@@H](Oc1cc(-c2cnnn2C)cnc1N)c1cc(F)ccc1-n1nccn1
InChIKey: OEAYZBGGCSQPKK-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 380.39, ALogP 2.32, HBA 9, HBD 1, PSA 109.56, QED 0.57
Compound (SMILES): Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: DIXMBHMNEHPFCX-MCMMXHMISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 470.53, ALogP 3.16, HBA 10, HBD 3, PSA 132.2, QED 0.38
Compound (SMILES): Cc1nn(C)cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: RZEJOJRZSRSZQC-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 393.43, ALogP 3.23, HBA 8, HBD 1, PSA 96.67, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2scnc21
InChIKey: OYURTPRHVJSKRC-DZCCDHAISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-1 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.57, ALogP 3.6, HBA 6, HBD 3, PSA 87.14, QED 0.55
Compound (SMILES): Cc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIKey: OCDCTMROVJZCQS-FBHSLPMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.59, ALogP 3.91, HBA 6, HBD 3, PSA 87.14, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2ccnn21
InChIKey: VXXIYUBYYXZZOE-FCJDFRRUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-1 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.51, ALogP 2.8, HBA 6, HBD 3, PSA 92.07, QED 0.57
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: OKIOQHRDFOXEBF-DZCCDHAISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac alpha'-hydroxylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.59, ALogP 3.79, HBA 6, HBD 4, PSA 100.27, QED 0.46
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccc(Cl)c3)N2)cc1
InChIKey: QUHYZTPYTSFVJN-DZCCDHAISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 483.04, ALogP 4.44, HBA 6, HBD 4, PSA 100.27, QED 0.42
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccc(F)c3)N2)cc1
InChIKey: ATLWECXBGAOLBY-DZCCDHAISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 466.58, ALogP 3.93, HBA 6, HBD 4, PSA 100.27, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(F)cc3)N2)cc1
InChIKey: DBVZZXXHSUGYMD-DZCCDHAISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 466.58, ALogP 3.93, HBA 6, HBD 4, PSA 100.27, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIKey: HMWUTLVINMJYPK-JZJXAQOMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 449.58, ALogP 3.19, HBA 7, HBD 4, PSA 113.16, QED 0.46
Compound (SMILES): O=C1C(=O)N(CCc2ccccc2)c2ccccc21
InChIKey: XICVNIWRISOITG-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 251.28, ALogP 2.46, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1cc(Br)c2c(c1)C(=O)C(=O)N2
InChIKey: NPDJRIGMWAQKTQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1 by Lineweaver-Burk plot analysis in presence of NADP+
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 240.06, ALogP 1.89, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): N=C(Nc1cccc(OCC(O)c2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: ZCTCFQXRJWOQIL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 462.6, ALogP 5.8, HBA 6, HBD 5, PSA 101.22, QED 0.17
Compound (SMILES): COc1ccccc1/C=C/c1ccc(OC)c(OC)c1
InChIKey: QIDRNDIVTIDSSU-CSKARUKUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate preincubated for 10 mins followed by compound addition measured after 30 mins in presence of NADPH by HTS analysis
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: YFNAWXNNZMEZKQ-FNORWQNLSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2c(OC)cccc2OC)c(OC)c1
InChIKey: ATUGWMZMPPCPIP-PKNBQFBNSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)CC1
InChIKey: KCEBLEVIKCWQMU-JNSHFYNHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.44, ALogP 4.15, HBA 8, HBD 3, PSA 139.47, QED 0.44
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2sccc2C1COc1cccc(C)c1
InChIKey: AEENEMOEBJOKGN-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHh palmitoylation in mouse NIH3T3 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.56, ALogP 4.2, HBA 4, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C
InChIKey: POERAARDVFVDLO-QGZVFWFLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of radio-labeled smoothened agonist from human Smo by radio-ligand competition binding assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 432.57, ALogP 3.42, HBA 7, HBD 1, PSA 78.27, QED 0.66
Compound (SMILES): CCOc1cc2occ(-c3nc(C)cs3)c(=O)c2cc1CC
InChIKey: RSUBSFUTPHFLEX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 315.39, ALogP 4.19, HBA 5, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: JXDZUMSPMQUVIA-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 525.31, ALogP -0.01, HBA 10, HBD 5, PSA 160.44, QED 0.29
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: RNSBXSZLWYVTLA-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 413.44, ALogP -0.57, HBA 10, HBD 5, PSA 160.44, QED 0.36
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: REYVJXXPFHKIOC-CMCWBKRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 489.54, ALogP 1.02, HBA 10, HBD 5, PSA 160.44, QED 0.26
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(NC)nc32)[C@H](O)[C@@H]1O
InChIKey: ZKLXTXSQNULGEI-MEQWQQMJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.43, ALogP -0.41, HBA 10, HBD 5, PSA 146.45, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(N(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: PSGHMUQNICYTNJ-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.46, ALogP -0.39, HBA 10, HBD 4, PSA 137.66, QED 0.52
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc([C@H](C)C(=O)O)cc3Cl)c(F)c2)nc1C(N)=O
InChIKey: YAPDIPJFHJVLDC-JTQLQIEISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.86, ALogP 4.51, HBA 4, HBD 2, PSA 106.17, QED 0.62
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2[N+](=O)[O-])c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: ABCKZNSVBLCRMS-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 447.44, ALogP 2.45, HBA 6, HBD 0, PSA 117.9, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: ZSLCIFACVMMVCF-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.44, ALogP 2.45, HBA 6, HBD 0, PSA 117.9, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: XKFNXVGANVXVEU-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 447.44, ALogP 2.45, HBA 6, HBD 0, PSA 117.9, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2nnnn2Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: YIXFIKCRDGRBDB-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 484.51, ALogP 1.57, HBA 8, HBD 0, PSA 118.36, QED 0.47
Compound (SMILES): O=C(O)C(F)(F)F.O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC4CNCC4C3)cc21
InChIKey: NRDVAJOENOZFEL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 2209 nM (pChEMBL 5.659999847412109)
Descriptors: MW 473.53, ALogP 1.6, HBA 6, HBD 1, PSA 96.02, QED 0.61
Compound (SMILES): CCNc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIKey: VCEGMGYGAGZEIK-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.46, ALogP -0.02, HBA 10, HBD 5, PSA 146.45, QED 0.45
Compound (SMILES): CCN(CC)c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIKey: CBVUGFZCDWMPHK-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.51, ALogP 0.39, HBA 10, HBD 4, PSA 137.66, QED 0.49
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: IGILDMOZLJCRKA-QMWPFBOUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.31, ALogP -2.18, HBA 10, HBD 5, PSA 160.44, QED 0.42
Compound (SMILES): CCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: BJSAZVHNGHCHQZ-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.34, ALogP -1.79, HBA 10, HBD 5, PSA 160.44, QED 0.43
Compound (SMILES): CCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: UUMNNXVQIQCMFL-QRIDJOKKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.37, ALogP -1.4, HBA 10, HBD 5, PSA 160.44, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: LWXHVFUOAMOHGI-AEISUSGSSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.39, ALogP -1.01, HBA 10, HBD 5, PSA 160.44, QED 0.4
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: NPUPFMDILXTXOB-AEISUSGSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.38, ALogP -1.26, HBA 10, HBD 5, PSA 160.44, QED 0.45
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: LVFANRYLYOVHFI-BQVMBELUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.41, ALogP -0.87, HBA 10, HBD 5, PSA 160.44, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: INGLINQFJUMLPQ-MEQWQQMJSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.43, ALogP -0.48, HBA 10, HBD 5, PSA 160.44, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: FZEBWDIAMQALDL-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.41, ALogP -0.61, HBA 10, HBD 5, PSA 160.44, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: COWISZMOCNTFLF-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.86, ALogP 0.04, HBA 10, HBD 5, PSA 160.44, QED 0.37
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1cccc(F)c1
InChIKey: FEXFEAGCZJXWRJ-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 77850 nM (pChEMBL 4.110000133514404)
Descriptors: MW 491.65, ALogP 7.47, HBA 4, HBD 0, PSA 30.93, QED 0.16
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccc(F)cc1
InChIKey: ZRKZJGQFXXVDFZ-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 92300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 491.65, ALogP 7.47, HBA 4, HBD 0, PSA 30.93, QED 0.16
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: FSBYFESMSCCEQW-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.59, ALogP 6.16, HBA 4, HBD 0, PSA 30.93, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN(C)C)cc2)cc(OC)c1
InChIKey: IOACASOMKKWUGA-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 383.53, ALogP 5.38, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): CCCN(CCC)CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: JJADWCGVNZDLII-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 12090 nM (pChEMBL 4.920000076293945)
Descriptors: MW 439.64, ALogP 6.94, HBA 4, HBD 0, PSA 30.93, QED 0.21
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCCC3)cc2)cc(OC)c1
InChIKey: TYJWJWNYNQXCKH-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 409.57, ALogP 5.91, HBA 4, HBD 0, PSA 30.93, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCCCC3)cc2)cc(OC)c1
InChIKey: FHGKGCQZIQACCT-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.6, ALogP 6.3, HBA 4, HBD 0, PSA 30.93, QED 0.3
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCCCC3C)cc2)cc(OC)c1
InChIKey: QEPBSXPPRRCFDP-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 437.62, ALogP 6.69, HBA 4, HBD 0, PSA 30.93, QED 0.27
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCC(O)CC3)cc2)cc(OC)c1
InChIKey: BYHMWWZOULEMAD-BQYQJAHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 439.6, ALogP 5.27, HBA 5, HBD 1, PSA 51.16, QED 0.36
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCOCC3)cc2)cc(OC)c1
InChIKey: LHGCFRKDUZMNLQ-BQYQJAHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 24350 nM (pChEMBL 4.610000133514404)
Descriptors: MW 425.57, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.35
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: CHSTYTAVTIUSBI-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 79300 nM (pChEMBL 4.099999904632568)
Descriptors: MW 403.52, ALogP 5.39, HBA 4, HBD 0, PSA 30.93, QED 0.43