lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)CCCCC
InChIKey: PHKZYQXWQLVHMJ-DOLRMFLESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 782.93, ALogP 8.04, HBA 12, HBD 1, PSA 175.25, QED 0.09
Compound (SMILES): C[C@]1(COC(=O)c2ccccc2)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1
InChIKey: QMBMWRWYPUYZQH-RXTJMKIFSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 794.86, ALogP 7.51, HBA 12, HBD 1, PSA 175.25, QED 0.12
Compound (SMILES): CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(C)=O
InChIKey: AFLCDYWHGOSLJQ-LXGHJNSBSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 684.74, ALogP 5.31, HBA 12, HBD 1, PSA 175.25, QED 0.25
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)C(C)C
InChIKey: UTXRNGRLPLXZII-UQGXDOBHSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 698.77, ALogP 5.56, HBA 12, HBD 1, PSA 175.25, QED 0.24
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1
InChIKey: IONKULCWHLTXDF-XPZAPRPFSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 732.79, ALogP 6.21, HBA 12, HBD 1, PSA 175.25, QED 0.17
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)C(C)CC
InChIKey: AKFIXMYXISUTAF-OQKLVTEQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.66, ALogP 3.04, HBA 8, HBD 3, PSA 130.36, QED 0.27
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)C(C)C
InChIKey: MVWXLRYZCZSBKW-RXYGMQKRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.63, ALogP 2.65, HBA 8, HBD 3, PSA 130.36, QED 0.29
Compound (SMILES): Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(=O)C(O)=C3C(C)C)/C(=C/N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(=O)C(O)=C2C(C)C
InChIKey: RQJOVDRYLZRBCG-FZTXUCSFSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV gp41 6-helix bundle formation preincubated with C34 and N36 for 30 mins
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 840.88, ALogP -0.14, HBA 18, HBD 14, PSA 319.42, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(CNCC23CC4CC(CC(C4)C2)C3)cc1)NO
InChIKey: NGLDDIIVHRYURD-AATRIKPKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 340.47, ALogP 3.51, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): O=C(COc1cccnc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: SNYMHCSGZZKMAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 435.44, ALogP 3.89, HBA 6, HBD 2, PSA 101.38, QED 0.41
Compound (SMILES): O=C(CNc1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: SCCSPGNMUMILKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 433.47, ALogP 4.53, HBA 5, HBD 3, PSA 91.29, QED 0.36
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: GWSPFDOKJUYTOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 116.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 418.46, ALogP 4.66, HBA 4, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): O=C(CC[n+]1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: ABHCTTFWVASZNF-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 434.48, ALogP 3.8, HBA 4, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): O=C(CC[n+]1cccc(F)c1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: CCUIOGOXSLVRRV-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 452.47, ALogP 3.94, HBA 4, HBD 2, PSA 83.14, QED 0.31
Compound (SMILES): Cn1cc[n+](CCC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)c1
InChIKey: AXRVSGWAVJFIAY-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 437.48, ALogP 3.14, HBA 5, HBD 2, PSA 88.07, QED 0.33
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: GVYIYCHGDWJDLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 399.45, ALogP 3.37, HBA 5, HBD 2, PSA 82.5, QED 0.45
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: LTWZXZXZDDZMED-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.51, ALogP 4.15, HBA 5, HBD 2, PSA 82.5, QED 0.4
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: YYWCCCDEKZFMBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 425.49, ALogP 3.91, HBA 5, HBD 2, PSA 82.5, QED 0.43
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: VMPADCIHBAIVJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 439.52, ALogP 4.3, HBA 5, HBD 2, PSA 82.5, QED 0.41
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: HAYSFYXYOUEPDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 441.49, ALogP 3.14, HBA 6, HBD 2, PSA 91.73, QED 0.42
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)CC1
InChIKey: KMGINLONUJGCOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.53, ALogP 3.06, HBA 6, HBD 2, PSA 85.74, QED 0.41
Compound (SMILES): O=C(CCOc1cccnc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: BFWQUXMAEQESNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 449.47, ALogP 4.28, HBA 6, HBD 2, PSA 101.38, QED 0.38
Compound (SMILES): O=C(CCNc1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: QYKFEGRKLOWGEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 447.5, ALogP 4.92, HBA 5, HBD 3, PSA 91.29, QED 0.33
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: NSGFXAJMYZBCCL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 108.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 432.48, ALogP 5.05, HBA 4, HBD 2, PSA 79.26, QED 0.38
Compound (SMILES): C[N+](C)(C)CCC(=O)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: CNYYVKHGPZFTEI-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 414.49, ALogP 3.52, HBA 4, HBD 2, PSA 79.26, QED 0.35
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)CCCC1
InChIKey: BDUDWPYTOJWNKS-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 440.53, ALogP 4.05, HBA 4, HBD 2, PSA 79.26, QED 0.33
Compound (SMILES): O=C(CCC[n+]1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: IZZCMVUZYQICIU-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 448.51, ALogP 4.19, HBA 4, HBD 2, PSA 83.14, QED 0.31
Compound (SMILES): Cn1cc[n+](CCCC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)c1
InChIKey: RWHVSLOYZKLKTK-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 451.51, ALogP 3.53, HBA 5, HBD 2, PSA 88.07, QED 0.31
Compound (SMILES): O=C(CCCN1CCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: ALKHOFYVGYELHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 439.52, ALogP 4.3, HBA 5, HBD 2, PSA 82.5, QED 0.4
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: GAJPPJXZSOIUSJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 446.51, ALogP 5.44, HBA 4, HBD 2, PSA 79.26, QED 0.35
Compound (SMILES): O=C(C[n+]1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: HIFOZIUNPJTFQP-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 420.45, ALogP 3.41, HBA 4, HBD 2, PSA 83.14, QED 0.34
Compound (SMILES): O=C(C[n+]1cccc(F)c1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: VLZOWPGVQBRRTN-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 438.44, ALogP 3.55, HBA 4, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): Cn1cc[n+](CC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)c1
InChIKey: JHJWLSZXEIVXCC-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.46, ALogP 2.75, HBA 5, HBD 2, PSA 88.07, QED 0.34
Compound (SMILES): CN(C)CC(=O)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: VIPFSPAWJVQHSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 385.43, ALogP 2.98, HBA 5, HBD 2, PSA 82.5, QED 0.47
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: TWCJQHKRTSUKPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.46, ALogP 2.75, HBA 6, HBD 2, PSA 91.73, QED 0.43
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)CC1
InChIKey: HJDPCBUZHOJABL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 440.51, ALogP 2.67, HBA 6, HBD 2, PSA 85.74, QED 0.42
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)Oc1ccc(Cl)cc1
InChIKey: HRLXMODMTGEJSY-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 290.75, ALogP 3.8, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C(O)[C@H](CCCc1ccccc1)Oc1ccc(Cl)cc1
InChIKey: KDRFONXTXKLKBO-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 304.77, ALogP 4.19, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=C(O)[C@H](CCCc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIKey: DYMKKSCJTKAYLD-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.22, ALogP 4.85, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C(O)[C@H](COc1ccccc1)Oc1ccc(Cl)cc1
InChIKey: HMPAXRRYNVFCIU-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.72, ALogP 3.25, HBA 3, HBD 1, PSA 55.76, QED 0.89
Compound (SMILES): O=C(O)[C@H](CCOc1ccccc1)Oc1ccc(Cl)cc1
InChIKey: HRLPOMSPHMGSAX-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 306.75, ALogP 3.64, HBA 3, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Oc2ccccc2)cc1
InChIKey: IEXBOJGUGHJECN-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.37, ALogP 4.55, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VHDBTNWKGVYASI-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 352.82, ALogP 5.08, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnc3ccccc3c1)c(=O)n2[C@H]1CC[C@H](OCC(N)=O)CC1
InChIKey: GRHRLQVZBUMCGW-IYARVYRRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 458.52, ALogP 2.88, HBA 8, HBD 2, PSA 139.01, QED 0.47
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnn(C)c1)c(=O)n2[C@H]1CC[C@H](OCC(N)=O)CC1
InChIKey: LOYNAYXFINASCA-HDJSIYSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 411.47, ALogP 1.07, HBA 9, HBD 2, PSA 143.94, QED 0.64
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2[C@H]1CC[C@H](OCC(N)=O)CC1
InChIKey: NNXNZTDFLLHLOS-JOCQHMNTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 397.44, ALogP 1.06, HBA 8, HBD 3, PSA 154.8, QED 0.58
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCC(N)=O)CC3)c2=O)cn1
InChIKey: VNSCNWLXUYATCI-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 439.48, ALogP 1.13, HBA 10, HBD 2, PSA 161.13, QED 0.57
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCC(N)=O)CC3)c2=O)cc1F
InChIKey: OKZQPXUPXMKTBL-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.48, ALogP 1.88, HBA 9, HBD 2, PSA 148.24, QED 0.57
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCC(N)=O)CC3)c2=O)cn1
InChIKey: AICMEPHIKCWYDQ-SHTZXODSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 438.49, ALogP 1.74, HBA 9, HBD 2, PSA 148.24, QED 0.59
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnc3ccccc3c1)c(=O)n2[C@H]1CC[C@@H](OCC(N)=O)CC1
InChIKey: GRHRLQVZBUMCGW-HDICACEKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 458.52, ALogP 2.88, HBA 8, HBD 2, PSA 139.01, QED 0.47
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnn(C)c1)c(=O)n2[C@H]1CC[C@@H](OCC(N)=O)CC1
InChIKey: LOYNAYXFINASCA-OKILXGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 411.47, ALogP 1.07, HBA 9, HBD 2, PSA 143.94, QED 0.64
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCC(N)=O)CC3)c2=O)cn1
InChIKey: VNSCNWLXUYATCI-OKILXGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 439.48, ALogP 1.13, HBA 10, HBD 2, PSA 161.13, QED 0.57
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2[C@H]1CC[C@@H](OCC(N)=O)CC1
InChIKey: NNXNZTDFLLHLOS-BETUJISGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 397.44, ALogP 1.06, HBA 8, HBD 3, PSA 154.8, QED 0.58
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCC(N)=O)CC3)c2=O)cc1F
InChIKey: OKZQPXUPXMKTBL-OKILXGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 456.48, ALogP 1.88, HBA 9, HBD 2, PSA 148.24, QED 0.57
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCC(N)=O)CC3)c2=O)cn1
InChIKey: AICMEPHIKCWYDQ-GASCZTMLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 438.49, ALogP 1.74, HBA 9, HBD 2, PSA 148.24, QED 0.59
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnc3ccccc3c1)c(=O)n2[C@H]1CC[C@H](OCO)CC1
InChIKey: SUGLTXJBYXYKFN-IYARVYRRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 7.82 nM (pChEMBL 8.109999656677246)
Descriptors: MW 431.5, ALogP 3.35, HBA 8, HBD 2, PSA 116.15, QED 0.48
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnn(C)c1)c(=O)n2[C@H]1CC[C@H](OCO)CC1
InChIKey: HFFRBNFVPWVIBS-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 384.44, ALogP 1.53, HBA 9, HBD 2, PSA 121.08, QED 0.65
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2[C@H]1CC[C@H](OCO)CC1
InChIKey: FWRJSVJUWJBVFB-JOCQHMNTSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 370.41, ALogP 1.52, HBA 8, HBD 3, PSA 131.94, QED 0.59
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCO)CC3)c2=O)cn1
InChIKey: PCBMOVJBHYZWMB-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 5.05 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.45, ALogP 1.6, HBA 10, HBD 2, PSA 138.27, QED 0.6
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCO)CC3)c2=O)cc1F
InChIKey: SAQMYGKYGQDHJG-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 429.45, ALogP 2.34, HBA 9, HBD 2, PSA 125.38, QED 0.59
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnc3ccccc3c1)c(=O)n2[C@H]1CC[C@@H](OCO)CC1
InChIKey: SUGLTXJBYXYKFN-HDICACEKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 431.5, ALogP 3.35, HBA 8, HBD 2, PSA 116.15, QED 0.48
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnn(C)c1)c(=O)n2[C@H]1CC[C@@H](OCO)CC1
InChIKey: HFFRBNFVPWVIBS-OKILXGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 384.44, ALogP 1.53, HBA 9, HBD 2, PSA 121.08, QED 0.65
Compound (SMILES): NC(=S)N/N=C1\CCNc2c(Cc3ccccc3)cccc21
InChIKey: RUFWZIZMSWLNAN-HMMYKYKNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.43, ALogP 2.63, HBA 3, HBD 3, PSA 62.44, QED 0.6
Compound (SMILES): NC(=S)N/N=C1\CCN([N+](=O)[O-])c2ccccc21
InChIKey: OPOAZILAOPEDQU-XYOKQWHBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.3, ALogP 0.63, HBA 4, HBD 2, PSA 96.79, QED 0.46
Compound (SMILES): CC(=O)N1CC/C(=N\NC(N)=S)c2ccccc21
InChIKey: PVNVYOVMHPGBKG-GXDHUFHOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.34, ALogP 0.98, HBA 3, HBD 2, PSA 70.72, QED 0.58
Compound (SMILES): NC(=S)N/N=C1\CCNc2ccc([N+](=O)[O-])cc21
InChIKey: BZOOZOGQQQNRGI-UKTHLTGXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 265.3, ALogP 0.95, HBA 5, HBD 3, PSA 105.58, QED 0.42
Compound (SMILES): NC(=S)N/N=C1\CCN([N+](=O)[O-])c2ccc([N+](=O)[O-])cc21
InChIKey: LNSPXTPCTNBACN-XYOKQWHBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 310.3, ALogP 0.53, HBA 6, HBD 2, PSA 139.93, QED 0.47
Compound (SMILES): NC(=S)N/N=C1\CCNc2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIKey: XTTIIOBHBBXUNL-NTUHNPAUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 310.3, ALogP 0.86, HBA 7, HBD 3, PSA 148.72, QED 0.42
Compound (SMILES): NC(=S)N/N=C1\CC(c2ccccc2)Oc2ccccc21
InChIKey: NFSYORCWJJDWTH-QGOAFFKASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 2.75, HBA 3, HBD 2, PSA 59.64, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)/C(=N/NC(N)=S)CCS2(=O)=O
InChIKey: NWWMIYMRKGZQCE-UKTHLTGXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP -0.2, HBA 6, HBD 2, PSA 118.69, QED 0.56
Compound (SMILES): NC(=S)N/N=C1\CCS(=O)(=O)c2ccc(N)cc21
InChIKey: ISCREINQTRYESY-MDWZMJQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.37, ALogP -0.02, HBA 5, HBD 3, PSA 110.57, QED 0.38
Compound (SMILES): NC(=S)N/N=C1\CC[S+]([O-])c2ccc([N+](=O)[O-])cc21
InChIKey: UXSKWGCDLWWFEN-XYOKQWHBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 298.35, ALogP 0.64, HBA 5, HBD 2, PSA 116.61, QED 0.36
Compound (SMILES): NC(=S)NN=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21
InChIKey: XKISVBSLGZJQBZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.32, ALogP 2.07, HBA 6, HBD 2, PSA 136.69, QED 0.42
Compound (SMILES): N=C(N)N/N=C1\CCSc2ccc([N+](=O)[O-])cc21
InChIKey: WJCKQKNNBVTOFB-MDWZMJQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.3, ALogP 1.28, HBA 5, HBD 3, PSA 117.4, QED 0.32
Compound (SMILES): N=C(N)N/N=C1\CCS(=O)(=O)c2ccc([N+](=O)[O-])cc21
InChIKey: QBODKPAJVHFIDN-MDWZMJQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.3, ALogP -0.04, HBA 6, HBD 3, PSA 151.54, QED 0.3
Compound (SMILES): NC(=S)N/N=C1\CCCSc2ccc([N+](=O)[O-])cc21
InChIKey: LFYDYOBJYBSFKS-UKTHLTGXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 296.38, ALogP 2.02, HBA 5, HBD 2, PSA 93.55, QED 0.49
Compound (SMILES): NC(=S)N/N=C1\CCCSc2cc(F)c(F)cc21
InChIKey: IZZKVCSLMRIKAS-OQLLNIDSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver Cathepsin B using Z-Arg-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 2.39, HBA 3, HBD 2, PSA 50.41, QED 0.61
Compound (SMILES): NC(=S)N/N=C1\CCCS(=O)(=O)c2ccc([N+](=O)[O-])cc21
InChIKey: YOQQIBCDDUIVDZ-UKTHLTGXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.38, ALogP 0.7, HBA 6, HBD 2, PSA 127.69, QED 0.46
Compound (SMILES): NC(=S)N/N=C1\CCCS(=O)(=O)c2cc(F)c(F)cc21
InChIKey: UHBOVCKVKOJVHF-OQLLNIDSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 1.07, HBA 4, HBD 2, PSA 84.55, QED 0.46
Compound (SMILES): NC(=S)N/N=C1\CCc2ccc(Br)cc21
InChIKey: FPVCPOKEYCQVSG-UKTHLTGXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.18, ALogP 1.93, HBA 2, HBD 2, PSA 50.41, QED 0.61
Compound (SMILES): NC(=S)N/N=C1\CC(Nc2ccccc2)c2ccc(Br)cc21
InChIKey: TUDPQYJBXDTUAG-HMMYKYKNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.3, ALogP 3.54, HBA 3, HBD 3, PSA 62.44, QED 0.57
Compound (SMILES): NC(=S)N/N=C1\CCNc2ccccc21
InChIKey: JZVSCLATSZWTGL-UKTHLTGXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.3, ALogP 1.04, HBA 3, HBD 3, PSA 62.44, QED 0.49
Compound (SMILES): NC(=S)N/N=C1\CCNc2ccc(Br)cc21
InChIKey: ALECSZXKLKMRRX-NTEUORMPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 299.2, ALogP 1.8, HBA 3, HBD 3, PSA 62.44, QED 0.55
Compound (SMILES): CN1CC/C(=N\NC(N)=S)c2cc(Br)ccc21
InChIKey: RPWNGMDNWQEATK-NTEUORMPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver Cathepsin B using Z-Arg-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.22, ALogP 1.83, HBA 3, HBD 2, PSA 53.65, QED 0.61
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(N)=S)CCC2
InChIKey: NGIIRWGCDGUKFT-SDNWHVSQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.34, ALogP 1.57, HBA 3, HBD 2, PSA 59.64, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCC/C2=N\NC(N)=S
InChIKey: UYVZDOVUTIYERR-SDNWHVSQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.34, ALogP 1.57, HBA 3, HBD 2, PSA 59.64, QED 0.62
Compound (SMILES): COc1cccc2c1CCC/C2=N\NC(N)=S
InChIKey: ALXQDSXWQNSANX-GXDHUFHOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.34, ALogP 1.57, HBA 3, HBD 2, PSA 59.64, QED 0.62
Compound (SMILES): NC(=S)N/N=C1\CCCc2c(O)cccc21
InChIKey: UOPTWMZGUKRKMS-UKTHLTGXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.31, ALogP 1.27, HBA 3, HBD 3, PSA 70.64, QED 0.51
Compound (SMILES): NC(=S)N/N=C1\CCCc2cc(N)ccc21
InChIKey: GATAGZVTPIWNNM-GXDHUFHOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.33, ALogP 1.14, HBA 3, HBD 3, PSA 76.43, QED 0.39
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(C(=O)N[C@H](C)C(=O)N4CC(C#N)C4)c3n2)cc(OC)c1OC
InChIKey: MLABEZYXQDQKQV-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human monocytes expressing CD14 assessed as inhibition of GM-CSF-stimulated STAT5a phosphorylation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.48, ALogP 1.75, HBA 8, HBD 2, PSA 142.46, QED 0.54
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2[C@H]1CC[C@@H](OCO)CC1
InChIKey: FWRJSVJUWJBVFB-BETUJISGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 370.41, ALogP 1.52, HBA 8, HBD 3, PSA 131.94, QED 0.59
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCO)CC3)c2=O)cn1
InChIKey: PCBMOVJBHYZWMB-OKILXGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 412.45, ALogP 1.6, HBA 10, HBD 2, PSA 138.27, QED 0.6
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCO)CC3)c2=O)cn1
InChIKey: XYDOOSSZZGUDEI-GASCZTMLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 411.46, ALogP 2.2, HBA 9, HBD 2, PSA 125.38, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCC(=O)O)CC3)c2=O)cn1
InChIKey: FYGAMXOBXPHZMN-SHTZXODSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 8.63 nM (pChEMBL 8.0600004196167)
Descriptors: MW 439.47, ALogP 2.34, HBA 9, HBD 2, PSA 142.45, QED 0.59
Compound (SMILES): O=C(CN1C(=O)C2(OCCO2)c2cc(Cl)ccc21)NO
InChIKey: LMBTVUVKFKACKZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase-N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 298.68, ALogP 0.39, HBA 5, HBD 2, PSA 88.1, QED 0.61
Compound (SMILES): O=C(CN1C(=O)C2(OCCO2)c2cc(F)ccc21)NO
InChIKey: OTTUBZGGNGSHKW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase-N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 282.23, ALogP -0.12, HBA 5, HBD 2, PSA 88.1, QED 0.58
Compound (SMILES): O=C(CN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21)NO
InChIKey: SGZSOPBBMURBDE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase-N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.71, ALogP 0.78, HBA 5, HBD 2, PSA 88.1, QED 0.62
Compound (SMILES): O=C(CN1C(=O)C2(OCCCO2)c2cc(F)ccc21)NO
InChIKey: ZRZSKQQTDOUDEB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase-N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 296.25, ALogP 0.27, HBA 5, HBD 2, PSA 88.1, QED 0.6
Compound (SMILES): O=C(CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)NO
InChIKey: HUWXZVUKEYDYCI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase-N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 357.16, ALogP 0.89, HBA 5, HBD 2, PSA 88.1, QED 0.61
Compound (SMILES): O=C(CN1C(=O)C2(OCCCCO2)c2cc(Cl)ccc21)NO
InChIKey: OGOXMPUDPIQAAM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase-N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 326.74, ALogP 1.17, HBA 5, HBD 2, PSA 88.1, QED 0.63
Compound (SMILES): O=C(CN1C(=O)C2(OCCCCO2)c2cc(F)ccc21)NO
InChIKey: HDFXHHAPPATYFT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase-N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 310.28, ALogP 0.66, HBA 5, HBD 2, PSA 88.1, QED 0.62
Compound (SMILES): O=C(CN1C(=O)C2(OCCCCO2)c2cc(Br)ccc21)NO
InChIKey: WHVKYVLUGPYCPC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase-N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 371.19, ALogP 1.28, HBA 5, HBD 2, PSA 88.1, QED 0.6
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(CCC(=O)O)c(C=O)c1O
InChIKey: UWCDFHGYLDKCRS-FMQUCBEESA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51576
Assay: Antagonist activity at mouse recombinant P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 20 mins prior to ATP-induction by two-electrode voltage clamp assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 357.32, ALogP 3.04, HBA 7, HBD 3, PSA 149.51, QED 0.51