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)N2CCC(O)CC2)CC1
InChIKey: URUISEODUFQHLN-GUDVDZBRSA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 445.54, ALogP 1.01, HBA 6, HBD 2, PSA 127.57, QED 0.7
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCN4CCCCC4)cc3o2)cc1
InChIKey: ZCSQHWMSYZNFAX-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 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 420.55, ALogP 5.17, HBA 5, HBD 0, PSA 45.92, QED 0.47
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCN4CCOCC4)cc3o2)cc1
InChIKey: BYOLJIIINISJDP-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.53, ALogP 4.02, HBA 6, HBD 0, PSA 55.15, QED 0.51
Compound (SMILES): CN(CCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1)Cc1ccccc1
InChIKey: AQXHNJKXLYVXMT-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 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 456.59, ALogP 5.82, HBA 5, HBD 0, PSA 45.92, QED 0.28
Compound (SMILES): CCN(CC)CCCCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1
InChIKey: XYEFSCRPUDIHNA-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 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 436.6, ALogP 5.81, HBA 5, HBD 0, PSA 45.92, QED 0.34
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCCCN4CCCC4)cc3o2)cc1
InChIKey: KUMRYAIRJQQBFJ-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 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 434.58, ALogP 5.56, HBA 5, HBD 0, PSA 45.92, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCCCN4CCCCC4)cc3o2)cc1
InChIKey: XUFFCGINMSMQSJ-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 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 448.61, ALogP 5.95, HBA 5, HBD 0, PSA 45.92, QED 0.36
Compound (SMILES): CN(CCCCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1)Cc1ccccc1
InChIKey: QNXXAEIGCVGQQR-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 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 484.64, ALogP 6.6, HBA 5, HBD 0, PSA 45.92, QED 0.21
Compound (SMILES): CCN(CC)CCCCCCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1
InChIKey: HOZXGWJSHHLESU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.65, ALogP 6.59, HBA 5, HBD 0, PSA 45.92, QED 0.25
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCC4)cc3o2)cc1
InChIKey: ATBSSXJNHBMRPD-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 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.63, ALogP 6.34, HBA 5, HBD 0, PSA 45.92, QED 0.29
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCCC4)cc3o2)cc1
InChIKey: QIVKRGJBFSDWRA-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 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.66, ALogP 6.73, HBA 5, HBD 0, PSA 45.92, QED 0.27
Compound (SMILES): CN(CCCCCCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1)Cc1ccccc1
InChIKey: AKWAHKJJXBYPRC-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 = 23990 nM (pChEMBL 4.619999885559082)
Descriptors: MW 512.69, ALogP 7.38, HBA 5, HBD 0, PSA 45.92, QED 0.17
Compound (SMILES): CCN(CC)CCCCCCCCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1
InChIKey: URYRRVOYTJPNPT-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 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 492.7, ALogP 7.37, HBA 5, HBD 0, PSA 45.92, QED 0.2
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCCCCCCCN4CCCC4)cc3o2)cc1
InChIKey: IBUNNFOLIZJCPD-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 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 490.69, ALogP 7.12, HBA 5, HBD 0, PSA 45.92, QED 0.23
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCCCCCCCN4CCCCC4)cc3o2)cc1
InChIKey: JPZMMIMCBUXAEK-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.72, ALogP 7.51, HBA 5, HBD 0, PSA 45.92, QED 0.21
Compound (SMILES): CN(CCCCCCCCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1)Cc1ccccc1
InChIKey: NTMNIVKKJBSBFN-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 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 540.75, ALogP 8.16, HBA 5, HBD 0, PSA 45.92, QED 0.13
Compound (SMILES): CN(CCCCCCCCCCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1)Cc1ccccc1
InChIKey: UNXUBWQEVXWNCW-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 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 568.8, ALogP 8.94, HBA 5, HBD 0, PSA 45.92, QED 0.11
Compound (SMILES): CCN(CC)CCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1
InChIKey: JVOIGPRZOONFAU-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 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 408.54, ALogP 5.03, HBA 5, HBD 0, PSA 45.92, QED 0.44
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCN4CCCC4)cc3o2)cc1
InChIKey: TYPAQONCWDRORA-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 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 406.53, ALogP 4.78, HBA 5, HBD 0, PSA 45.92, QED 0.5
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 = 7 nM (pChEMBL 8.149999618530273)
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 = 14 nM (pChEMBL 7.849999904632568)
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 = 573 nM (pChEMBL 6.239999771118164)
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 = 161 nM (pChEMBL 6.789999961853027)
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 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 = 1950 nM (pChEMBL 5.710000038146973)
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 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 = 9720 nM (pChEMBL 5.010000228881836)
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 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 = 15970 nM (pChEMBL 4.800000190734863)
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 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 = 22900 nM (pChEMBL 4.639999866485596)
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 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 = 9460 nM (pChEMBL 5.019999980926514)
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 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 = 520 nM (pChEMBL 6.28000020980835)
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 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 = 14520 nM (pChEMBL 4.840000152587891)
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 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 = 1390 nM (pChEMBL 5.860000133514404)
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 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 = 1760 nM (pChEMBL 5.75)
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 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 = 2867 nM (pChEMBL 5.539999961853027)
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 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 > 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 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 = 1290 nM (pChEMBL 5.889999866485596)
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 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 = 2490 nM (pChEMBL 5.599999904632568)
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 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 = 9190 nM (pChEMBL 5.039999961853027)
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 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 = 7740 nM (pChEMBL 5.110000133514404)
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 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 = 5600 nM (pChEMBL 5.25)
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 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 = 3140 nM (pChEMBL 5.5)
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 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 = 870 nM (pChEMBL 6.059999942779541)
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 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 = 2740 nM (pChEMBL 5.559999942779541)
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 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 = 1000 nM (pChEMBL 6)
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 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 = 7360 nM (pChEMBL 5.130000114440918)
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 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 = 6500 nM (pChEMBL 5.190000057220459)
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 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 = 630 nM (pChEMBL 6.199999809265137)
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 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 = 4060 nM (pChEMBL 5.389999866485596)
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 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 = 20150 nM (pChEMBL 4.699999809265137)
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 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 = 8090 nM (pChEMBL 5.090000152587891)
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 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 = 520 nM (pChEMBL 6.28000020980835)
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 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 = 3040 nM (pChEMBL 5.519999980926514)
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 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 = 8140 nM (pChEMBL 5.090000152587891)
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 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 = 11140 nM (pChEMBL 4.949999809265137)
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 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 = 4720 nM (pChEMBL 5.329999923706055)
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: 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 = 15800 nM (pChEMBL 4.800000190734863)
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: 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 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: 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 = 17000 nM (pChEMBL 4.769999980926514)
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: 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 = 33600 nM (pChEMBL 4.46999979019165)
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: 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 = 16200 nM (pChEMBL 4.789999961853027)
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: 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 = 24900 nM (pChEMBL 4.599999904632568)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 395.87, ALogP 1.28, HBA 5, HBD 1, PSA 107.34, QED 0.83
Compound (SMILES): COc1ccc(C(C#N)NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)/C=C/c2ccccc2)cc1OC
InChIKey: VEXSUPHHAIQGGG-PQNDWGBUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 447.54, ALogP 3.77, HBA 5, HBD 2, PSA 100.45, QED 0.6
Compound (SMILES): N#CCNC(=O)[C@@H]1CC(F)(F)C[C@H]1C(=O)N1CCOCC1
InChIKey: QQZWOQHJYKFJNF-NXEZZACHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 301.29, ALogP 0.15, HBA 4, HBD 1, PSA 82.43, QED 0.75
Compound (SMILES): N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)CC2CC2)C[C@H]1C(=O)N1CCOCC1
InChIKey: YJELPKHHOQGBDN-RBSFLKMASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 383.47, ALogP -0.3, HBA 6, HBD 1, PSA 116.57, QED 0.63
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 405.48, ALogP 0.35, HBA 6, HBD 1, PSA 116.57, QED 0.71
Compound (SMILES): N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)N1CCOCC1
InChIKey: OHLPDKKKTKKBGK-RBSFLKMASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 439.92, ALogP 1.01, HBA 6, HBD 1, PSA 116.57, QED 0.68
Compound (SMILES): N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)N1CCOCC1
InChIKey: UUEOZYQFUVCPBN-RBSFLKMASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 473.47, ALogP 1.37, HBA 6, HBD 1, PSA 116.57, QED 0.65
Compound (SMILES): N#CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1
InChIKey: VXNVJCGMKWPZNC-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 406.46, ALogP -0.58, HBA 6, HBD 1, PSA 119.81, QED 0.65
Compound (SMILES): N#CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)N1CCOCC1
InChIKey: PVFKMBIJXLCCRG-ZIAGYGMSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.91, ALogP 0.08, HBA 6, HBD 1, PSA 119.81, QED 0.65
Compound (SMILES): N#CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)N1CCOCC1
InChIKey: WIJLWBKFRDYYLS-ZIAGYGMSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 474.46, ALogP 0.44, HBA 6, HBD 1, PSA 119.81, QED 0.62
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: 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 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: 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 = 12200 nM (pChEMBL 4.909999847412109)
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: 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 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: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
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: Inhibition of human ERG channel expressed in HEK293 cells after 15 mins by whole-cell patch clamp technique
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
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: Inhibition of human ERG channel expressed in HEK293 cells after 15 mins by whole-cell patch clamp technique
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
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: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
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: Inhibition of human ERG channel expressed in HEK293 cells after 15 mins by whole-cell patch clamp technique
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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: Inhibition of human ERG channel expressed in HEK293 cells after 15 mins by whole-cell patch clamp technique
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
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: Inhibition of human ERG channel expressed in HEK293 cells after 15 mins by whole-cell patch clamp technique
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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: Inhibition of human ERG channel expressed in HEK293 cells after 15 mins by whole-cell patch clamp technique
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 307.91, ALogP 5.73, HBA 1, HBD 0, PSA 3.24, QED 0.37
Compound (SMILES): COc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: YKXFPOCPPNXZTR-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 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 316.74, ALogP 4.03, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): CNc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: QHHPIZDXSWWATE-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 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 315.76, ALogP 4.07, HBA 4, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): CCNc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: YEPIVZHQKPQDAM-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 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 329.78, ALogP 4.46, HBA 4, HBD 1, PSA 51.47, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: IAJJQWGFMVPJSM-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 343.77, ALogP 3.98, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): NC(=O)COc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: GLNKGTPRCAPYNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B 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 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 359.76, ALogP 2.89, HBA 5, HBD 1, PSA 91.76, QED 0.68
Compound (SMILES): NC(=O)COc1cc(=O)oc2cc(OCc3cccc(Br)c3)ccc12
InChIKey: WAIUJPKKHUQWME-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.22, ALogP 3, HBA 5, HBD 1, PSA 91.76, QED 0.64