lovingscience/chembl-v37-raw-activities huggingface dataset:
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 HIV1 3B gp41-induced cell-cell fusion between viral protein expressing human H9 cells and MT-2 target cells assessed as number of syncytia formation treated for 2 hrs measured after 6 hrs
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
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 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 340.47, ALogP 3.51, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: HRJNCGVLSVNXDX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 4.73 nM (pChEMBL 8.319999694824219)
Descriptors: MW 449.87, ALogP 5.34, HBA 6, HBD 2, PSA 89.03, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: DRONEGLCUJHAAQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 4125.31 nM (pChEMBL 5.380000114440918)
Descriptors: MW 465.44, ALogP 5.56, HBA 6, HBD 2, PSA 89.03, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KWLXWXYINQHVEA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 476.33, ALogP 5.31, HBA 6, HBD 2, PSA 89.03, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KOGBNTSOPZVMIK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 415.43, ALogP 4.68, HBA 6, HBD 2, PSA 89.03, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: NMMIVVLEPHGUEV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 34.77 nM (pChEMBL 7.460000038146973)
Descriptors: MW 431.88, ALogP 5.2, HBA 6, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2ccncc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KERDTKSTDUIRIO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 2754.9 nM (pChEMBL 5.559999942779541)
Descriptors: MW 398.43, ALogP 3.94, HBA 7, HBD 2, PSA 101.92, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2ncccn2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: USIPMCNVJIUSIH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 399.41, ALogP 3.33, HBA 8, HBD 2, PSA 114.81, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2nccs2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: DIZCOWFZHJWMBP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 294.34 nM (pChEMBL 6.53000020980835)
Descriptors: MW 404.46, ALogP 4, HBA 8, HBD 2, PSA 101.92, QED 0.5
Compound (SMILES): O=C(COc1cccnc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: SNYMHCSGZZKMAB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 4291 nM (pChEMBL 5.369999885559082)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 3488 nM (pChEMBL 5.460000038146973)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 7019 nM (pChEMBL 5.150000095367432)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 2451 nM (pChEMBL 5.610000133514404)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 1855 nM (pChEMBL 5.730000019073486)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 8912.51 nM (pChEMBL 5.050000190734863)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 5.82 nM (pChEMBL 8.229999542236328)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 988 nM (pChEMBL 6)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 82.9 nM (pChEMBL 7.079999923706055)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 8.22 nM (pChEMBL 8.09000015258789)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 5.24 nM (pChEMBL 8.279999732971191)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 384.44, ALogP 1.53, HBA 9, HBD 2, PSA 121.08, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: AXCUTSXYMWKWEA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 498.59, ALogP 4.87, HBA 8, HBD 2, PSA 101.5, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: NFLXEOXSZWSZGF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 484.56, ALogP 4.48, HBA 8, HBD 2, PSA 101.5, QED 0.34
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)c2ccc(OC)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: KJIJJDDZGNJZBA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 512.61, ALogP 5.26, HBA 8, HBD 2, PSA 101.5, QED 0.26
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: FOIYVDLETGQHDE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 350.08 nM (pChEMBL 6.460000038146973)
Descriptors: MW 510.6, ALogP 5.02, HBA 8, HBD 2, PSA 101.5, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCN3CCCCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: PIUKQSMOYIMGDG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 1110.42 nM (pChEMBL 5.960000038146973)
Descriptors: MW 524.63, ALogP 5.41, HBA 8, HBD 2, PSA 101.5, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: QOSZUVFISSPGCO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 63.31 nM (pChEMBL 7.199999809265137)
Descriptors: MW 526.6, ALogP 4.25, HBA 9, HBD 2, PSA 110.73, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCCN3CCOCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: WQERLKAGPFFGAY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 540.62, ALogP 4.64, HBA 9, HBD 2, PSA 110.73, QED 0.26
Compound (SMILES): NC(=S)N/N=C1\CCNc2c(Cc3ccccc3)cccc21
InChIKey: RUFWZIZMSWLNAN-HMMYKYKNSA-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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 464.48, ALogP 1.75, HBA 8, HBD 2, PSA 142.46, QED 0.54
Compound (SMILES): CN(C)CCCNCCC(=O)Nc1ccc(C(=O)Nc2ccccc2-c2nc(NCCCN(C)C)c3ccccc3n2)cc1
InChIKey: ROPXWCQJTZHRDR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HL60 cell extract by TRAP-LIG assay
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 596.78, ALogP 4.78, HBA 8, HBD 4, PSA 114.52, QED 0.14
Compound (SMILES): CN(C)CCCNCCC(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2-c2nc(NCCCN(C)C)c3ccccc3n2)cc1
InChIKey: GQMOUDKJIKBGEC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HL60 cell extract by TRAP-LIG assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 631.22, ALogP 5.44, HBA 8, HBD 4, PSA 114.52, QED 0.12
Compound (SMILES): CN(C)CCCNCCC(=O)Nc1ccccc1-c1nc(NCCCN(C)C)c2ccccc2n1
InChIKey: YWVJQJWSVJUZJA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HL60 cell extract by TRAP-LIG assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.66, ALogP 3.53, HBA 7, HBD 3, PSA 85.42, QED 0.31
Compound (SMILES): Cc1ccc2nc(Sc3cnc(N)s3)n(-c3ccccc3)c(=O)c2c1
InChIKey: ODAGZVIAGIOEFH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.47, ALogP 3.88, HBA 7, HBD 1, PSA 73.8, QED 0.56
Compound (SMILES): Cc1ccc2nc(Sc3cnc(N)s3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: MOOHNJUIMNWXQC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.5, ALogP 3.94, HBA 7, HBD 1, PSA 73.8, QED 0.54
Compound (SMILES): Nc1ncc(Sc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)s1
InChIKey: MNGBWCRDKSWDMJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.89, ALogP 4.23, HBA 7, HBD 1, PSA 73.8, QED 0.53
Compound (SMILES): Nc1ncc(Sc2nc3ccc(Cl)cc3c(=O)n2Cc2ccccc2)s1
InChIKey: DQRIIKDSZYVUFU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.92, ALogP 4.29, HBA 7, HBD 1, PSA 73.8, QED 0.52
Compound (SMILES): COc1cc2nc(Sc3cnc(N)s3)n(-c3ccccc3)c(=O)c2cc1OC
InChIKey: YSMFZZMOCGSFSZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.5, ALogP 3.59, HBA 9, HBD 1, PSA 92.26, QED 0.5