lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CC3CCC(C2)O3)CC1
InChIKey: OVYLNUUXVQCXDS-YEBLFPRISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 457.55, ALogP 1.42, HBA 6, HBD 1, PSA 116.57, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CC3(COC3)C2)CC1
InChIKey: DKDNOHRRHGRQHY-KZNAEPCWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 443.53, ALogP 0.89, HBA 6, HBD 1, PSA 116.57, QED 0.72
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCCCC2)CC1
InChIKey: WOFUQMRIEYYWDB-GUDVDZBRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 429.54, ALogP 2.04, HBA 5, HBD 1, PSA 107.34, QED 0.77
Compound (SMILES): CC1CCN(C(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: YJZKURYVZRISEA-VAMGGRTRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 443.57, ALogP 2.29, HBA 5, HBD 1, PSA 107.34, QED 0.75
Compound (SMILES): CN1CCN(C(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: WVOCVZMVWVIUTD-GUDVDZBRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 444.56, ALogP 0.8, HBA 6, HBD 1, PSA 110.58, QED 0.72
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCNCC2)CC1
InChIKey: YKVMSIMGSLZLEE-KZNAEPCWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 430.53, ALogP 0.46, HBA 6, HBD 2, PSA 119.37, QED 0.7
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCC(O)CC2)CC1
InChIKey: URUISEODUFQHLN-GUDVDZBRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.54, ALogP 1.01, HBA 6, HBD 2, PSA 127.57, QED 0.7
Compound (SMILES): CCN(CC)CCCCCCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1
InChIKey: HOZXGWJSHHLESU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 464.65, ALogP 6.59, HBA 5, HBD 0, PSA 45.92, QED 0.25
Compound (SMILES): O=C(Nc1nc2c(s1)CC(O)CC2)N1CCC(N2CCc3ccc(F)cc32)CC1
InChIKey: TXZBQSYJXALDMY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: SCD1 Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 uL using 10 ug 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 uM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 uCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 uL 1 N HCl was added to stop the reaction, followed by addition of 25 uL 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 uL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.52, ALogP 3.19, HBA 5, HBD 2, PSA 68.7, QED 0.79
Compound (SMILES): O=C1NCCn2nc(NC(=O)N3CCC(N4CCc5ccc(F)cc54)CC3)cc21
InChIKey: RJNFVDPBBUNVSC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: SCD1 Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 uL using 10 ug 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 uM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 uCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 uL 1 N HCl was added to stop the reaction, followed by addition of 25 uL 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 uL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 398.44, ALogP 1.82, HBA 5, HBD 2, PSA 82.5, QED 0.81
Compound (SMILES): Cc1csc(NC(=O)N2CCC(n3ccc4ccccc43)CC2)n1
InChIKey: JMPQWEVNPCTAEW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: SCD1 Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 uL using 10 ug 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 uM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 uCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 uL 1 N HCl was added to stop the reaction, followed by addition of 25 uL 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 uL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.45, ALogP 4.28, HBA 4, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): Cc1csc(NC(=O)N2CCC(N3CCc4ccccc43)CC2)n1
InChIKey: RDYWYQCHUFFHQP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: SCD1 Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 uL using 10 ug 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 uM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 uCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 uL 1 N HCl was added to stop the reaction, followed by addition of 25 uL 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 uL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 342.47, ALogP 3.51, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(Br)cc1
InChIKey: BATJFTXGUXZDCD-STQMWFEESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.21, ALogP 1.83, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): Cc1ccccc1C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: WPUQXTWKXJUJIM-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 257.34, ALogP 1.38, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#Cc1ccccc1C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: MZGXVNGUVJDONL-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 40770 nM (pChEMBL 4.389999866485596)
Descriptors: MW 268.32, ALogP 0.94, HBA 4, HBD 1, PSA 93.91, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1C(F)(F)F
InChIKey: NQOLTYJIRLSMHX-AAEUAGOBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 17560 nM (pChEMBL 4.75)
Descriptors: MW 311.31, ALogP 2.09, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#Cc1cccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)c1
InChIKey: WYWJXUCUGLNADY-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 268.32, ALogP 0.94, HBA 4, HBD 1, PSA 93.91, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cccc(C(F)(F)F)c1
InChIKey: SQWDCNZIYSKJKL-STQMWFEESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 311.31, ALogP 2.09, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: DKYVWDSJKVMXJP-AVGNSLFASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of 6xHis-tagged recombinant DPP9 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 19790 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.3, ALogP 1.02, HBA 3, HBD 1, PSA 70.12, QED 0.88
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1
InChIKey: XAUBWUDBHMPSMA-AVGNSLFASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 279.29, ALogP 1.16, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): Cc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: SNWSTRLFSXYKCV-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 275.33, ALogP 1.33, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: YIYAUIWJPDJXEC-OBJOEFQTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 291.33, ALogP 1.03, HBA 4, HBD 1, PSA 79.35, QED 0.9
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIKey: OYKDECMLAVKBFF-DRZSPHRISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 > 58000 nM (pChEMBL 4.236999988555908)
Descriptors: MW 306.3, ALogP 0.93, HBA 5, HBD 1, PSA 113.26, QED 0.66
Compound (SMILES): N#Cc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: WWMPHWQJWJIWRD-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 286.31, ALogP 0.89, HBA 4, HBD 1, PSA 93.91, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(C(F)(F)F)cc1
InChIKey: MEPRZPLBMXAVKQ-AVGNSLFASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 329.3, ALogP 2.04, HBA 3, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: QZUHEQMCWQKTCL-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 317.41, ALogP 2.32, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: MPZCONICLYEKDC-BJLQDIEVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 367.42, ALogP 2.6, HBA 4, HBD 1, PSA 79.35, QED 0.85
Compound (SMILES): N#Cc1ccccc1C[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VYTUASFSWGVHCR-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 286.31, ALogP 0.89, HBA 4, HBD 1, PSA 93.91, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccccc1C(F)(F)F
InChIKey: GGXMRDYJBWYCMY-GVXVVHGQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.3, ALogP 2.04, HBA 3, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1F
InChIKey: UPJTZJORKZXCFX-GVXVVHGQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 297.28, ALogP 1.3, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cc(F)c(F)cc1F
InChIKey: UFKZUCRYERHLMO-RVBZMBCESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 315.27, ALogP 1.44, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(F)c(F)c1F
InChIKey: LMCNNCISVGRBQK-QXEWZRGKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 315.27, ALogP 1.44, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cc(F)cc(F)c1F
InChIKey: MHAGASFEHUMNPA-NHCYSSNCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 315.27, ALogP 1.44, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1F
InChIKey: YTCMWLGPXUAAIJ-AAEUAGOBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 261.3, ALogP 1.21, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cccc(F)c1
InChIKey: YUEGKNMSWAXVJP-STQMWFEESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 261.3, ALogP 1.21, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(F)cc1
InChIKey: JQLMKWYRGJOXCT-STQMWFEESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 261.3, ALogP 1.21, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): Cc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIKey: ZQOHJGSXRCLPJQ-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 257.34, ALogP 1.38, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIKey: FMRJGYVHQYUQQA-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 46820 nM (pChEMBL 4.329999923706055)
Descriptors: MW 273.34, ALogP 1.08, HBA 4, HBD 1, PSA 79.35, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(N)cc1
InChIKey: SGVAUWVCXSXKDD-STQMWFEESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 258.32, ALogP 0.65, HBA 4, HBD 2, PSA 96.14, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIKey: NQBVEQJHFYZLEU-STQMWFEESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 288.31, ALogP 0.98, HBA 5, HBD 1, PSA 113.26, QED 0.65
Compound (SMILES): N#Cc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIKey: AYKSOEXCVFOICI-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.32, ALogP 0.94, HBA 4, HBD 1, PSA 93.91, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(C(F)(F)F)cc1
InChIKey: GDZULVVMSYNSCL-STQMWFEESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 52120 nM (pChEMBL 4.28000020980835)
Descriptors: MW 311.31, ALogP 2.09, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(Cl)cc1
InChIKey: OTVKZDRXHQJCHN-STQMWFEESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 277.75, ALogP 1.72, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCS(=O)(=O)CC2)CC1
InChIKey: SCMQTMLIWAARLW-KZNAEPCWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 479.58, ALogP 0.28, HBA 7, HBD 1, PSA 141.48, QED 0.64
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)Nc2ccc(F)cc2)CC1
InChIKey: ULPDAYBJEZBXIP-XUVXKRRUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.51, ALogP 2.81, HBA 5, HBD 2, PSA 116.13, QED 0.69
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCCC2)CC1
InChIKey: FYIFEQVVUPPNMT-KZNAEPCWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.52, ALogP 1.65, HBA 5, HBD 1, PSA 107.34, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCC2)CC1
InChIKey: JGDFHTDGKYZIEI-BRWVUGGUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 401.49, ALogP 1.26, HBA 5, HBD 1, PSA 107.34, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CC(O)C2)CC1
InChIKey: SHOPVJZETMTHKU-BRWVUGGUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 417.49, ALogP 0.23, HBA 6, HBD 2, PSA 127.57, QED 0.71
Compound (SMILES): CN(C)C(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC1(C#N)CC1
InChIKey: AQPFLJIEJUXIMX-BZUAXINKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 389.48, ALogP 1.12, HBA 5, HBD 1, PSA 107.34, QED 0.81
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2)CC1
InChIKey: ADMQZTMBHHMHME-PWSUYJOCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.38, ALogP 1.38, HBA 5, HBD 2, PSA 99.06, QED 0.81
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)CN2C(=O)c2ccccc2)CC1
InChIKey: QPFQLSLZNYYLMR-MOPGFXCFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 423.49, ALogP 1.92, HBA 5, HBD 1, PSA 107.34, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)c2ccccc2)CC1
InChIKey: MVVWHFANGJCLOH-AEFFLSMTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 457.94, ALogP 2.57, HBA 5, HBD 1, PSA 107.34, QED 0.74
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCCCC2)CC1
InChIKey: WXMASBJALYNWOI-AEFFLSMTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 463.99, ALogP 2.84, HBA 5, HBD 1, PSA 107.34, QED 0.72
Compound (SMILES): CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIKey: TVMZJVODJJLVJA-OCCSQVGLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 395.87, ALogP 1.28, HBA 5, HBD 1, PSA 107.34, QED 0.83
Compound (SMILES): N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1
InChIKey: MRPOFLZJROJSLV-BRWVUGGUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 405.48, ALogP 0.35, HBA 6, HBD 1, PSA 116.57, QED 0.71
Compound (SMILES): CC(C)(C#N)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1
InChIKey: OZQCYOYQFGLYES-KZNAEPCWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.53, ALogP 1.13, HBA 6, HBD 1, PSA 116.57, QED 0.74
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCOCC2)CC1
InChIKey: DGMNXRTWSNWYGA-KZNAEPCWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 431.51, ALogP 0.89, HBA 6, HBD 1, PSA 116.57, QED 0.74
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCOCC2)CCC1
InChIKey: UGKQURIUVDUIOT-GUDVDZBRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.54, ALogP 1.28, HBA 6, HBD 1, PSA 116.57, QED 0.73
Compound (SMILES): CCCCCCCN(CC)C/C=C/Cc1ccccc1
InChIKey: IEBPXKBSRQKVOZ-ACCUITESSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 273.46, ALogP 5.08, HBA 1, HBD 0, PSA 3.24, QED 0.4
Compound (SMILES): CCCCCCCN(CC)CCCCc1ccc(Cl)cc1
InChIKey: XRXXKWOKXISVCY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 309.93, ALogP 5.96, HBA 1, HBD 0, PSA 3.24, QED 0.43
Compound (SMILES): CCCCCCCN(CC)CC#CCc1ccc(Cl)cc1
InChIKey: KEZOVZZFBZURGR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 305.89, ALogP 5.18, HBA 1, HBD 0, PSA 3.24, QED 0.45
Compound (SMILES): CCCCCCCN(CC)CC#CC(c1ccccc1)c1ccccc1
InChIKey: JAQALBAETFFRFN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 347.55, ALogP 6.11, HBA 1, HBD 0, PSA 3.24, QED 0.37
Compound (SMILES): CCCCCCCN(CC)CC#CCCc1ccc(Cl)cc1
InChIKey: RCOGVNCOSVMVBW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 319.92, ALogP 5.57, HBA 1, HBD 0, PSA 3.24, QED 0.4
Compound (SMILES): CCCCN(CC)CC#CC#Cc1ccc(Cl)cc1
InChIKey: MWUIPCMAANJBDH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 9929 nM (pChEMBL 5)
Descriptors: MW 273.81, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCCCCCCN(CC)CC#CCOc1ccc(Cl)cc1
InChIKey: OAAXUVBOELLOHV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 2473 nM (pChEMBL 5.610000133514404)
Descriptors: MW 321.89, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CCCCCCCN(CC)C/C=C/Cc1ccc(Cl)cc1
InChIKey: RDBQYAIRRCCEQW-CSKARUKUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 307.91, ALogP 5.73, HBA 1, HBD 0, PSA 3.24, QED 0.37
Compound (SMILES): NC(=O)COc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: GLNKGTPRCAPYNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 359.76, ALogP 2.89, HBA 5, HBD 1, PSA 91.76, QED 0.68
Compound (SMILES): O=C1CCCC2[C@H]3CNC[C@H](C3)CN12
InChIKey: KWVYCGMBGRYVQH-QIIDTADFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 194.28, ALogP 0.61, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CN1C[C@@H]2C[C@H](C1)C1CCCC(=O)N1C2
InChIKey: ONDDMIQCYQALKD-MTULOOOASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 208.3, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: PDBFJKYVVLJGLK-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane fraction after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: YOKFYQFSBOONTD-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane fraction after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: NTZYVFVKJYBPJP-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane fraction after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 196.29, ALogP 0.85, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: VWIFFPUZNUNFFD-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane fraction after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 101.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 196.29, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: RDHBLGMTKTXYHR-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane fraction after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 222.33, ALogP 1.24, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccco1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NKNJTKRRALHHIN-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane fraction after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): c1ccc(COc2ccc3c(c2)CCN(CC2CC2)CC3)cc1
InChIKey: AQRDKFVOYVDLCT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 307.44, ALogP 4.08, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc(N)cc3)ccc21
InChIKey: HBJSMFYRIUQMKB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.5, ALogP 5.19, HBA 3, HBD 1, PSA 38.49, QED 0.59
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIKey: VWGVZRSKDSKOCX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase (A2B2 tetramer) incubated for 60 mins in presence of ATP by malachite green reagent based spectrophotometric analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 517.62, ALogP 4.65, HBA 8, HBD 3, PSA 133.23, QED 0.34
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: RTHMHPHETQFWGP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.35, ALogP 4.63, HBA 4, HBD 1, PSA 81.4, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XCJCRDUPVLFMDD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 499.33, ALogP 4.9, HBA 3, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: DUXWIYXHHGNUJU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001156a RORC
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.25, ALogP 5.27, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1
InChIKey: OZBSSKGBKHOLGA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR alpha ligand binding domain (unknown origin) expressed in Escherichia coli BL21 gold (DE3) cells by radioligand competition assay
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 477.41, ALogP 3.52, HBA 6, HBD 3, PSA 108.39, QED 0.57
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc3c(s2)CCc2cc(OC)ccc2-3)n1)C(=O)O
InChIKey: HXVCFWQPVFGPII-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 519.09, ALogP 6.62, HBA 8, HBD 2, PSA 97.23, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3cccc4ccccc34)cs2)n1)C(=O)O
InChIKey: VNMVPMVXDBGNOH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 513.09, ALogP 7.67, HBA 7, HBD 2, PSA 88, QED 0.09
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc4ccccc4c3)cs2)n1)C(=O)O
InChIKey: BADFIDKPYNKNRT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate incubated 5 to 10 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513.09, ALogP 7.67, HBA 7, HBD 2, PSA 88, QED 0.09
Compound (SMILES): CCCCCC[C@@H](Sc1nc(Cl)cc(Nc2nc(-c3ccc4ccccc4c3)cs2)n1)C(=O)O
InChIKey: BADFIDKPYNKNRT-HXUWFJFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 513.09, ALogP 7.67, HBA 7, HBD 2, PSA 88, QED 0.09
Compound (SMILES): CCCCCC[C@H](Sc1nc(Cl)cc(Nc2nc(-c3ccc4ccccc4c3)cs2)n1)C(=O)O
InChIKey: BADFIDKPYNKNRT-FQEVSTJZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 513.09, ALogP 7.67, HBA 7, HBD 2, PSA 88, QED 0.09
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(F)c(F)c3)cs2)n1)C(=O)O
InChIKey: NBDVIFBREKXVQT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 499.01, ALogP 6.79, HBA 7, HBD 2, PSA 88, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(F)cc3F)cs2)n1)C(=O)O
InChIKey: JFBGJEBGHJREEF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate incubated 5 to 10 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 499.01, ALogP 6.79, HBA 7, HBD 2, PSA 88, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)n1)C(=O)O
InChIKey: WHPKZOOGSDASKG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 508.03, ALogP 6.42, HBA 9, HBD 2, PSA 131.14, QED 0.07