lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc(OC)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C(=O)C2CC2)c1
InChIKey: RAFQWEQWRHOZPT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 556.66, ALogP 4.79, HBA 5, HBD 3, PSA 120.6, QED 0.31
Compound (SMILES): N[C@H]1CC[C@H](NC(=O)c2ccc3[nH]nc(-c4nc5ccc(N6CCCC6)cc5[nH]4)c3c2)C1
InChIKey: JJKNRCKZEWCQES-HOTGVXAUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.227 nM (pChEMBL 9.640000343322754)
Descriptors: MW 429.53, ALogP 3.32, HBA 5, HBD 4, PSA 115.72, QED 0.4
Compound (SMILES): CNC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(F)(F)F
InChIKey: NRUAPFBVSUGJJQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR1 (399 to 822 residues) expressed in baculovirus infected Sf9 cells incubated for 60 mins in presence of ATP by ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.5, ALogP 4.24, HBA 8, HBD 3, PSA 91.41, QED 0.49
Compound (SMILES): O=S1(=O)CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: IAYPLGWFERQVRI-SFHVURJKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 454.56, ALogP 1.33, HBA 9, HBD 2, PSA 109.34, QED 0.59
Compound (SMILES): CC(C)CCNC(=O)c1ccc2c(c1)nc(Nc1n[nH]c3ccc(-c4ccccc4OC(F)(F)F)cc13)n2C1CCC(O)CC1
InChIKey: QZMAOGLWCNTFCG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 620.68, ALogP 7.47, HBA 7, HBD 4, PSA 117.09, QED 0.14
Compound (SMILES): N#Cc1c(OC2CCCCCC2)c2ccccc2[nH]c1=O
InChIKey: GTADVYSPRRFUAE-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibitory Activity Assay : Human PDE9 (PDE9A2, GenBank Accession No. NM_001001567), full length with N-terminal GST tag, was purchased from BPS Bioscience. The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product # R8139). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate. 100% inhibition is determined using a known PDE9 inhibitor. 0% of inhibition is determined by using DMSO (1% final concentrations). A Labcyte Echo 555 (Labcyte, Sunnyvale, Calif.) is used to dispense 200 nL from each well of the titration plate to the 384 well assay plate. Rhesus membrane preps were diluted to 4 ng/ml, rat membrane preps diluted to 13 ng/ml, and human PDE9A2 diluted to 1 ng/ml. FAM-labeled cGMP substrate (Molecular Devices, Sunnyvale, Calif.) was at a concentration of 100 nM (Km of PDE9 for cGMP is 70-170 nM) in the assay buffer (10 mM Tris HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3 0.01% Tween-20, and 1 mM DTT). PDE9 enzyme mix and compounds were mixed and incubated at room temperature for 30 min. Following which, FAMcGMP substrate was added, shaken and incubated for an additional 60 min at room temperature. The final concentrations of rhesus and rat membrane preparations were 2 ng/ml and 6.5 ng/ml, respectively, while the human PDE9 was used at a final concentration of 0.5 ng/ml. The final concentration of FAM-cGMP was 50 nM. After the incubation period, the enzymatic reaction was stopped by addition of binding solution (IMAP-FP, Molecular Devices, comprised of 80% Solution A, 20% Solution B and a 1:600 dilution of binding reagent) to each well. The plates were shaken then incubated at room temperature for 1 h prior to determining the fluorescence polarization (mP) using a Perkin Elmer EnVision plate reader (Waltham, Mass.).
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 282.34, ALogP 3.5, HBA 3, HBD 1, PSA 65.88, QED 0.86
Compound (SMILES): C=C(F)C(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: QDGMVTNCZPUDPP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 564.63, ALogP 5.07, HBA 5, HBD 3, PSA 103.53, QED 0.33
Compound (SMILES): [O-][S+](Cc1cccnc1)c1nnc(-c2ccccc2)o1
InChIKey: UCUNMBPXFSSYHA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 285.33, ALogP 2.44, HBA 5, HBD 0, PSA 74.87, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc(Cc6ccc(O)cc6)c(=O)[nH]c5-c5ccccc5)cc4)CC3)c2c1
InChIKey: SRAYQUUCUNTLFF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 652.76, ALogP 6, HBA 7, HBD 4, PSA 136.11, QED 0.14
Compound (SMILES): Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(Cc6ccc(O)cc6)nc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: ODFJPVMGPACUDU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 598.71, ALogP 5.46, HBA 7, HBD 4, PSA 133.03, QED 0.18
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(Cc6ccc(O)cc6)nc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: BJINZMVRKXXYRP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 652.76, ALogP 6, HBA 7, HBD 4, PSA 136.11, QED 0.14
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccc(N)cc54)CC3)cc2)[nH]c1=O
InChIKey: ZBQSGVUVJAZACV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 3206 nM (pChEMBL 5.489999771118164)
Descriptors: MW 506.61, ALogP 4.47, HBA 6, HBD 3, PSA 112.8, QED 0.3
Compound (SMILES): Cc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccc(N)cc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O
InChIKey: ZAWIDCUNRSFLTI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 506.61, ALogP 4.47, HBA 6, HBD 3, PSA 112.8, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc(CC(C)C)c(=O)[nH]c5-c5ccccc5)cc4)CC3)c2c1
InChIKey: HTZVOIADAWWXBT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 602.74, ALogP 5.91, HBA 6, HBD 3, PSA 115.88, QED 0.18
Compound (SMILES): CC(C)Cc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccc(N)cc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O
InChIKey: OEOGNHHFVJPDRG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 5415 nM (pChEMBL 5.269999980926514)
Descriptors: MW 548.69, ALogP 5.36, HBA 6, HBD 3, PSA 112.8, QED 0.24
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(CC(C)C)nc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: CNDUFZZEFPZYCZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 602.74, ALogP 5.91, HBA 6, HBD 3, PSA 115.88, QED 0.18
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccc(N)cc54)CC3)cc2)[nH]c1=O
InChIKey: SYNKBAFMOVTYRH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 2834 nM (pChEMBL 5.550000190734863)
Descriptors: MW 548.69, ALogP 5.36, HBA 6, HBD 3, PSA 112.8, QED 0.24
Compound (SMILES): Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc(Cc6ccc(O)cc6)c(=O)[nH]c5-c5ccccc5)cc4)CC3)c2c1
InChIKey: ZBSGZUAZBAPAGU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 5194 nM (pChEMBL 5.28000020980835)
Descriptors: MW 598.71, ALogP 5.46, HBA 7, HBD 4, PSA 133.03, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to recombinant human EPHA2 (D596 to G900 residues) expressed in insect cells incubated for 30 mins by MST assay
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Clc1cc2nccc(NC3CCCC3)c2cc1Cl
InChIKey: CMPRHICRGYUFAI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase KMT5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q4FZB7
Assay: Inhibition of recombinant human 6His-(Tev)-G-SUV420H1 (69 to 335 residues) using Biotin-tagged H4K20me1 and [3H-SAM] as substrate incubated for 2 hrs by scintillation proximity assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 281.19, ALogP 4.9, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)SC(=C3CCCCC3)C2=O)cc1
InChIKey: DGTNEKCXLFBLTR-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT domain (unknown origin) using Biotin-C6-GRGKGGKGLGKGGAK as substrate pretreated with enzyme for 30 mins followed by incubation with substrate for 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 409.49, ALogP 2.19, HBA 6, HBD 2, PSA 126.64, QED 0.73
Compound (SMILES): O=C(c1nnc(NC2CCCC2)c2cc(Cl)c(Cl)cc12)N1CCC(O)CC1
InChIKey: NGGSLWXNDXYNJL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase KMT5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q4FZB7
Assay: Inhibition of recombinant human 6His-(Tev)-G-SUV420H1 (69 to 335 residues) using Biotin-tagged H4K20me1 and [3H-SAM] as substrate incubated for 2 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.32, ALogP 3.89, HBA 5, HBD 2, PSA 78.35, QED 0.8
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3nccs3)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: NCPQJZBOWARLET-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.52, ALogP 6.05, HBA 7, HBD 1, PSA 96.49, QED 0.31
Compound (SMILES): Cn1c(=O)n([C@@H]2CC[C@@H](O)c3ccccc32)c2cc(-n3cnc4ccc(C#N)cc43)ccc21
InChIKey: PZCIBYIKJOQODV-PXDATVDWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP by radiometric assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 435.49, ALogP 3.97, HBA 7, HBD 1, PSA 88.77, QED 0.45
Compound (SMILES): Nc1nccn2c1c(-c1cc3cccc(Cl)c3[nH]1)nc2[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: UXCAKZGNKOZXBM-HAQNSBGRSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Competitive inhibition of mTORC1 immunoprecipitated from human HeLa cells using His-tagged 4E-BP1 as substrate incubated for 30 mins in presence of ATP by chemiluminescence based ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 409.88, ALogP 4.47, HBA 5, HBD 3, PSA 109.3, QED 0.46
Compound (SMILES): CCOC(=O)[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(C)=O)[C@H]1c1ccc(C#N)cc1
InChIKey: SPCKPUCTNALHAR-FGZHOGPDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measured at 60 mins interval for up to several hrs by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 470.45, ALogP 4.75, HBA 5, HBD 0, PSA 87.47, QED 0.46
Compound (SMILES): COc1ccc2c(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)cc(C(N)=O)nc2c1
InChIKey: KWLIZVFJACMHTN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 508.46, ALogP 4.04, HBA 7, HBD 2, PSA 135.92, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ncc(C#N)cn1
InChIKey: OKRSTOXCKFVCIA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 498.4, ALogP 2.96, HBA 8, HBD 2, PSA 152.47, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1cccc(OC(F)(F)F)c1
InChIKey: PMSUOYWZVNFOPV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 555.41, ALogP 5.2, HBA 6, HBD 2, PSA 112.13, QED 0.32
Compound (SMILES): CN1CCc2c(n(CCCCCC(=O)NO)c3ccccc23)C1.O=C(O)C(F)(F)F
InChIKey: CFPSJGMMFQUYBR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorogenic RHKKAc peptide as substrate by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.42, ALogP 2.7, HBA 4, HBD 2, PSA 57.5, QED 0.49
Compound (SMILES): Cc1nn(Cc2ccc(C#N)cc2)cc1NC(=O)c1cc(C(N)=O)nc2cc(F)ccc12
InChIKey: PQXLHNMQCBOGJS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.43, ALogP 3.15, HBA 6, HBD 2, PSA 126.69, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C(C)=C(C(C)=O)C1c1ccc(Br)cc1
InChIKey: IUWVDURXQOYQEP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measured at 60 mins interval for up to several hrs by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.35, ALogP 4.56, HBA 7, HBD 1, PSA 115.77, QED 0.35
Compound (SMILES): Cc1c(NC(=O)c2cc(C(=O)N3CC(O)C3)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: VGXYYICRWADDHP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 552.49, ALogP 3.89, HBA 7, HBD 2, PSA 124.14, QED 0.36
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: BWSXXERGPSIQPP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 529.5, ALogP 6.74, HBA 5, HBD 1, PSA 83.6, QED 0.26
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)cc(F)c23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: CJLYRRJNZDMNNV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.41, ALogP 4.31, HBA 6, HBD 2, PSA 126.69, QED 0.38
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cccc(F)c23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: LGMLKXQXZUDVPY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.42, ALogP 4.17, HBA 6, HBD 2, PSA 126.69, QED 0.4
Compound (SMILES): Cc1nc(C)c(-c2cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)c3ccccc3n2)s1
InChIKey: QIZKERNCYCGECH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 546.58, ALogP 6.67, HBA 7, HBD 1, PSA 96.49, QED 0.27
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3ncccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: UDVIHXUPGVVFTI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 479.42, ALogP 3.42, HBA 7, HBD 2, PSA 139.58, QED 0.45
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)N(CC(=O)N2CCN(C(C)C)CC2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: MJSBQGLWAKMDDF-HHHXNRCGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measured at 60 mins interval for up to several hrs by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.59, ALogP 4.91, HBA 5, HBD 0, PSA 94.68, QED 0.53
Compound (SMILES): CCc1ccc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4cc(F)ccc34)c2C)cc1
InChIKey: UELMPNTWJSQIOB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.47, ALogP 4.86, HBA 5, HBD 2, PSA 102.9, QED 0.37
Compound (SMILES): Cc1nn(Cc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(C(N)=O)nc2cc(F)ccc12
InChIKey: NLIRYBSWIKFCMB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.45, ALogP 3.46, HBA 6, HBD 2, PSA 126.69, QED 0.49
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIKey: ABDPBSXQLBJPTL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.66, ALogP 3.94, HBA 8, HBD 2, PSA 82.34, QED 0.51
Compound (SMILES): Nc1nonc1-c1nc2cccc(F)c2n1Cc1cnccn1
InChIKey: PCRDUGNMHJJCCY-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R1P5
Assay: Inhibition of mouse KCNK13 transfected in HEK293 cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 311.28, ALogP 1.65, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): Fc1cc(-c2cc3nccnc3c(NC[C@@H]3CNCCO3)n2)ccc1N1CCOCC1
InChIKey: HOJOCUCRLQRWDR-INIZCTEOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 4032 nM (pChEMBL 5.389999866485596)
Descriptors: MW 424.48, ALogP 2.07, HBA 8, HBD 2, PSA 84.43, QED 0.64
Compound (SMILES): COc1cc(Cl)cc2oc(-c3ccc(OCC(C)C)cc3)cc(=O)c12
InChIKey: ZSIOFOMRQGKTST-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 4803 nM (pChEMBL 5.320000171661377)
Descriptors: MW 358.82, ALogP 5.16, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): C=CCN1C[C@H](OCc2ccc(C(F)(F)F)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: KYFVESQDGBCSRP-XZOQPEGZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 538.58, ALogP 5.2, HBA 5, HBD 1, PSA 60.03, QED 0.28
Compound (SMILES): O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1
InChIKey: BANSZVBMEHYKAV-GJZGRUSLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 562.47, ALogP 2.3, HBA 8, HBD 1, PSA 103.89, QED 0.42
Compound (SMILES): C=CCN1C[C@@H](OCCCN)C[C@@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: TZDYPFYPZGPSPS-MOPGFXCFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.56, ALogP 2.33, HBA 6, HBD 2, PSA 86.05, QED 0.34
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(B(O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: SAOBFGSBWBLEFI-ORVWWNJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 433.3
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccc(=O)[nH]c2c1
InChIKey: BOVVAPSGBJVTRH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 8.87 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.5, ALogP 3.45, HBA 5, HBD 3, PSA 113.28, QED 0.41
Compound (SMILES): Nc1ccccc1NC(=O)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: APRJPNPGQRAMOE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 666.74, ALogP 3.2, HBA 11, HBD 5, PSA 188.96, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2cnn(C(C)C)c2c1
InChIKey: XTIOSROQYUEEQJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 501.56, ALogP 4.78, HBA 5, HBD 3, PSA 108.88, QED 0.32
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(N)n4)cc3n2)cnc1OC
InChIKey: CEANWFYTBJIQQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 4.63 nM (pChEMBL 8.329999923706055)
Descriptors: MW 363.38, ALogP 2.53, HBA 9, HBD 2, PSA 112.48, QED 0.56
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)C5CC5)n4)cc3n2)cnc1OC
InChIKey: BDCVYSXEEZFOSI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 < 0.96 nM (pChEMBL 9.017999649047852)
Descriptors: MW 445.48, ALogP 2.97, HBA 9, HBD 2, PSA 115.56, QED 0.43
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccccc5F)n4)cc3n2)cnc1OC
InChIKey: ZHBRIUFPBZTXAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 < 0.96 nM (pChEMBL 9.017999649047852)
Descriptors: MW 499.51, ALogP 4.02, HBA 9, HBD 2, PSA 115.56, QED 0.33
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)CNC(=O)Cc4cc5c(=O)[nH]c(N)nc5[nH]4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIKey: UQPOGHMCOMIUMZ-SJARJILFSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: Q05685
Assay: Binding affinity to Folate receptor beta in mouse RAW264.7 cells assessed as dissociation constant
Measurement: Kd = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1119.33
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5c(F)cccc5F)n4)cc3n2)cnc1OC
InChIKey: AKCQHIAEXALXRG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 < 0.96 nM (pChEMBL 9.017999649047852)
Descriptors: MW 517.5, ALogP 4.16, HBA 9, HBD 2, PSA 115.56, QED 0.32
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)c12
InChIKey: APPRVPLQWUIXSC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE measured after 15 to 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.13, ALogP 5.4, HBA 3, HBD 2, PSA 67.59, QED 0.44
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\c3ccccc3C(F)(F)F)SC2=S)cc1
InChIKey: AYWMAOBDHZWFAG-XNTDXEJSSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to CM5 chip immobilized NLRP3 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 395.43, ALogP 5.12, HBA 4, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): COc1cc(F)c2c(=O)cc(-c3ccc(OC(C)C)cc3)oc2c1
InChIKey: IUSNJYNKHSMFEG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 328.34, ALogP 4.39, HBA 4, HBD 0, PSA 48.67, QED 0.71
Compound (SMILES): Cc1ncc(CNC(=O)C2CN(c3nc(NCCN(C)C)ncc3Cl)C2)cn1
InChIKey: LLXVUJJIWWADOO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 404.91, ALogP 0.95, HBA 8, HBD 2, PSA 99.17, QED 0.67
Compound (SMILES): COc1cc(F)cc2oc(-c3ccc(CC(C)C)cc3)cc(=O)c12
InChIKey: WYAHLFVWCNVBKB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 326.37, ALogP 4.81, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)C[C@@H]1CC[C@H]3C4=C[C@@H]5O[C@@]6(CCC(C)(C)O6)[C@@H](C)[C@@H]5[C@@]4(C)[C@H](O)C[C@@H]3[C@@]1(C)C8)O[C@](C)(CO)C[C@H]2O
InChIKey: YLNNCKCXIGOGLJ-RTRKAOQRSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human recombinant full length HSPA8 (42 to 401 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant
Measurement: Kd = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 897.21, ALogP 6.32, HBA 11, HBD 5, PSA 163.85, QED 0.2
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: IUQWLTSZFLUELP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 547.04, ALogP 4.98, HBA 7, HBD 2, PSA 113.1, QED 0.29
Compound (SMILES): CN1CCC(OC(=O)N(c2ccccc2)c2ccccc2)C1
InChIKey: FHJHJYBFXRHWSS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 296.37, ALogP 3.67, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N/Nc3ccc(C(=O)O)cc3)c(-c3ccc(Br)cc3)n2)cc1
InChIKey: ZDBGIIPSHKZZGZ-LGJNPRDNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 540.4, ALogP 4.09, HBA 7, HBD 3, PSA 139.67, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(F)c(F)cc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: SBZOQYXKOKKPDV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 564.63, ALogP 4.92, HBA 5, HBD 3, PSA 103.53, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(CCC)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: JAVAOSZKFFYEBB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 574.7, ALogP 5.42, HBA 5, HBD 3, PSA 103.53, QED 0.28
Compound (SMILES): O=C1Nc2nc3ccccc3n2Cc2cc(ccn2)-c2ccc(=O)n(n2)Cc2cccc1c2
InChIKey: PWWFCRRYDHPOJZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Enzymatic Assay: IRAK4 is a human purified recombinant enzyme (His-TEV-IRAK1 (194-712) IRAK4 hydrolyses ATP, autophosphorylates and phosphorylates a Serine/Threonine generic peptidic substrate (STK: 61ST1BLC from CisBio International based in Bagnols/Cèze FR).Measurement of IRAK-4 inhibition is performed in streptavidin coated 384 well FlashPlate (PerkinElmer #SMP410A). His-TEV-IRAK4 (20 ng/well), ATP (2 μM, [33P]ATP 0.25 μCi/well), STK1-biotin peptide (300 nM) and compounds in DMSO (range of concentrations from 20 μM to 1 nM) or controls (2% DMSO) are incubated for 3 hours at 30° C. in assay buffer: Hepes pH 7.0 50 mM, Fatty acid-free BSA 0.1%, Dithiothreitol DTT 2 mM, MgCl2 10 mM, EGTA 0.5 mM, Tween-20 0.01%, MnCl2 5 mM.Kinase reaction is stopped by addition of EDTA. Supernatant is discarded, plates are washed three times with 150 mM NaCl and radioactivity is then measured in a Microbeta Trilux reader.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.46, ALogP 3.32, HBA 7, HBD 1, PSA 94.7, QED 0.4
Compound (SMILES): CC(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: QSSIMBOFXQKHMK-FQEVSTJZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 447.54, ALogP 1.76, HBA 8, HBD 2, PSA 95.51, QED 0.61
Compound (SMILES): C=CCN1C[C@H](OC(=O)NCc2ccccc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: DZQJENLKOBURPM-XZOQPEGZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 513.61, ALogP 3.89, HBA 6, HBD 2, PSA 89.13, QED 0.4
Compound (SMILES): COc1nc(F)ccc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NVLLVQNRIGNKPZ-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of AURKC (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(Cl)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C(=O)C2CC2)c1
InChIKey: GIPHHPDJSWAKGF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 561.08, ALogP 5.44, HBA 4, HBD 3, PSA 111.37, QED 0.3
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: KPNCPZMOSBBBSE-VDJWSQCXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 449.49, ALogP 4.29, HBA 7, HBD 1, PSA 105.23, QED 0.54
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4COC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: AJQRHWLPZZZHOF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 695.78, ALogP 4.31, HBA 11, HBD 5, PSA 194.95, QED 0.09
Compound (SMILES): COc1cc(F)c2c(=O)cc(-c3ccc(OCC(C)C)cc3)oc2c1
InChIKey: ANOBFYGZABHATD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.37, ALogP 4.64, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): CNCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RHRDCLZTHCOWGQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.57, ALogP 1.98, HBA 9, HBD 4, PSA 142.63, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)O)cc1
InChIKey: NSOXSRVRFFPSDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 1766 nM (pChEMBL 5.75)
Descriptors: MW 421.46, ALogP 1.29, HBA 7, HBD 2, PSA 149.42, QED 0.63
Compound (SMILES): N#Cc1c(N2CCC3(CC2)CC3)c2ccncc2[nH]c1=O
InChIKey: LGZFQNJXGXCQLM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Enzymology Assay: 1. Experimental materials and instrumentsPDE9A2 Enzyme (BPS, Cat. No. 60090)384-well plate (Perkin Elmer, Cat. No. 6007279)2. Experimental procedurePreparation of the compounds: the compounds were prepared into 10 mM compound stock solution in DMSO for long-term storage. The obtained compound stock solution was diluted in 100 times with DMSO to obtain 100 μM compound working mother solution, and then the compound working mother solution was diluted in 3 times with DMSO to obtain 8-10 concentration gradients of diluted compound mother liquor (100×).Incubation with the compounds: A very small amount of liquid pipetting system Echo was used to pipette the diluted compound mother liquor into a 384-well plate. 200 nL diluted compound mother liquor and 10 μL PDE9A2 enzyme solution were added to each compound well. After centrifugation at 1000 rpm for 1 min, the mixture was incubated for 15 min at the room temperature. Then the 10 μL substrate mixture was added. After centrifugation at 1000 rpm for 1 min, the mixture was incubated with shocking for 30 min at the room temperature. Finally, a stop solution was added to end the reaction system. The mixture was incubated with shocking for 60 min at the room temperature. In the maximum reading hole (Max), the compound was replaced by solvent. In the minimum reading hole (Min), the compound and enzyme solution were replaced by solvent.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 280.33, ALogP 2.18, HBA 4, HBD 1, PSA 72.78, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(NCC)c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1
InChIKey: QZDGJKZRNWNLGO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 526.56, ALogP 5.47, HBA 4, HBD 4, PSA 103.09, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc(Cl)c(F)cc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: MIEJHHYMJNLTAI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 581.09, ALogP 5.43, HBA 5, HBD 3, PSA 103.53, QED 0.31
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5cccc6c5OCCO6)n4)cc3n2)cnc1OC
InChIKey: ITZIMRUDEQEGTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 < 0.96 nM (pChEMBL 9.017999649047852)
Descriptors: MW 539.55, ALogP 3.65, HBA 11, HBD 2, PSA 134.02, QED 0.3
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(C)cc1
InChIKey: MFOHQRFLJRYOIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 385.45, ALogP 2.67, HBA 6, HBD 1, PSA 104.28, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc(C)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C(=O)C2CC2)c1
InChIKey: SQNDHDJDEWXTMG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 540.66, ALogP 5.09, HBA 4, HBD 3, PSA 111.37, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3ccc(=O)[nH]c3c2)cc1
InChIKey: IGDUDEQHTGOSKJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 7.76 nM (pChEMBL 8.109999656677246)
Descriptors: MW 413.48, ALogP 3.74, HBA 3, HBD 3, PSA 94.82, QED 0.48
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1.Cl
InChIKey: FXRYGOYFGKDBFY-ZNBHNGSHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human CD13 using L-leucine-p-nitroanilide as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 497.64, ALogP 1.41, HBA 6, HBD 6, PSA 145.58, QED 0.17
Compound (SMILES): COc1cc(-c2nc(-c3ccc(-c4nc(-c5nnc(-c6ccncc6)o5)c[nH]4)cc3)no2)cc(OC)c1OC
InChIKey: QXVKWNUDKOXNAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) incubated for 40 mins by Kinase Glo Max reagent based luminescence analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 523.51, ALogP 4.93, HBA 11, HBD 1, PSA 147.1, QED 0.29
Compound (SMILES): CCCOc1ccc(-c2cc(=O)c3c(OC)cc(Cl)cc3o2)cc1
InChIKey: JKIBHTZPHJFGAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.79, ALogP 4.91, HBA 4, HBD 0, PSA 48.67, QED 0.66