lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nccc(-c2cccc(NS(=O)(=O)c3cc(C(=O)O)ccc3C)c2)n1
InChIKey: BXXIKXNXEVHDIV-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3B expressed in baculovirus infected insect cells using CpG site containing internally quenched hairpin oligonucleotide DNA substrate and SAM incubated for 30 mins by kinetic fluorogenic assay
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 383.43, ALogP 3.26, HBA 5, HBD 2, PSA 109.25, QED 0.7
Compound (SMILES): Cc1cccc(C)c1-c1noc(C(C)C)c1COc1ccc(CCCC(=O)O)cc1
InChIKey: AQMUZRASDFXFDB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 407.51, ALogP 6.07, HBA 4, HBD 1, PSA 72.56, QED 0.47
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)c3ccn(C(C)(c4ccccn4)c4ccccn4)c3c2)c2cc[nH]c(=O)c21
InChIKey: YBCHZEMAHSFEIS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 538.63, ALogP 4.46, HBA 7, HBD 2, PSA 114.67, QED 0.32
Compound (SMILES): CCCCn1cc(NC(=O)CCc2ccc3c(Cl)c(O)ccc3c2)c(C(=O)O)c1
InChIKey: JPNXBDMYUVLOHO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 414.89, ALogP 5.07, HBA 4, HBD 3, PSA 91.56, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1cc2cc(Br)ccc2o1
InChIKey: AXRGZLPZOZQIEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 375.18, ALogP 4.54, HBA 3, HBD 3, PSA 91.57, QED 0.63
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](C(N)=O)CC1
InChIKey: AELIZWVACJONIS-MQMHXKEQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.36, ALogP 4.97, HBA 6, HBD 3, PSA 118.2, QED 0.45
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OCc1cn(-c2cccc3ccccc23)nn1
InChIKey: QJMJRWFADOGSFW-RWFFFURRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 4865.4 nM (pChEMBL 5.309999942779541)
Descriptors: MW 555.76, ALogP 7.67, HBA 6, HBD 0, PSA 66.24, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N(C(C)C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: GSPXMSUWDWFXCY-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 570.65, ALogP 4.33, HBA 7, HBD 2, PSA 139.31, QED 0.29
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2c(c1)CCO2
InChIKey: LOEBSRSQBHSNFT-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity at recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 by isothermal titration calorimetry
Measurement: Kd = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 365.82, ALogP 5.38, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): NC1CC1/C=C/c1ccccc1
InChIKey: TZMYYZQXSJIVJU-VOTSOKGWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 159.23, ALogP 2.05, HBA 1, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccc1C(=O)NC1CC1
InChIKey: DMQGOXFOWZXCFW-OKILXGFUSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 438.55, ALogP 3.87, HBA 7, HBD 1, PSA 76.58, QED 0.65
Compound (SMILES): COc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
InChIKey: DFOFHBOEGSDWAM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): COc1c(Cl)cccc1-n1c(C)cc(C(=O)O)c1C
InChIKey: YNXQDBQJOWXSBY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.72, ALogP 3.45, HBA 3, HBD 1, PSA 51.46, QED 0.94
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: WCKKQGVCGSAJTL-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 550.09, ALogP 7.11, HBA 2, HBD 5, PSA 84.74, QED 0.12
Compound (SMILES): COc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NCC(F)(F)F)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: AXZVWPIFDXMMMA-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 628, ALogP 4.38, HBA 8, HBD 2, PSA 132.28, QED 0.26
Compound (SMILES): c1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)cc1
InChIKey: GFFIOXDHZQGSIJ-IBGZPJMESA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 317.44, ALogP 4.46, HBA 3, HBD 2, PSA 36.95, QED 0.75
Compound (SMILES): Cc1ccc2[nH]nc(C(=O)NCC3CCN(C(=O)Nc4ccccc4)CC3)c2c1
InChIKey: VNSZGTWTQYIOQF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 391.48, ALogP 3.55, HBA 3, HBD 3, PSA 90.12, QED 0.64
Compound (SMILES): C=CC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C)ccc34)cc12
InChIKey: CSXXWBYECXBLBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 360.42, ALogP 3.7, HBA 3, HBD 3, PSA 82.8, QED 0.36
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: NTCXBCQSSBDETH-LICLKQGHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 294.31, ALogP 2.34, HBA 4, HBD 2, PSA 79.37, QED 0.57
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc3c(c2)CCC3)CC1
InChIKey: ZHARXLBUEWQDMD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 445.53, ALogP 5.25, HBA 3, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): CC(C)(O)C(=O)N1CCC(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)CC1
InChIKey: GEOONRYXVYJJQC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.59, ALogP 3.47, HBA 8, HBD 2, PSA 101.74, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C2CCC2)CC3)c1
InChIKey: AIRZCVGMOIZQHG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 551.7, ALogP 5.48, HBA 7, HBD 3, PSA 108.06, QED 0.27
Compound (SMILES): O=C1N/C(=C\c2ccc(N3CCCC3)cc2)C(=O)N1Cc1ccc(Cl)cc1
InChIKey: NNFVNTKHCLQXMJ-UYRXBGFRSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SIRT1 after 30 mins
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 381.86, ALogP 4.03, HBA 3, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): CCN(C(=O)N1CCC(C(=O)c2ccc3c(C(=O)O)nn(C)c3c2)CC1)c1ccc(OC)cc1
InChIKey: ZBYOHASAEQTYGT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human GST-tagged tankyrase 1 autophosphorylation by ELISA
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 464.52, ALogP 3.82, HBA 6, HBD 1, PSA 104.97, QED 0.56
Compound (SMILES): CC(NC(=O)Nc1ccccc1F)C12CC3CC(CC(C3)C1)C2
InChIKey: GZSXBRIFSMIBIZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 316.42, ALogP 4.55, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CN2CCN(c3cccc(C)c3C)CC2)c(=O)c2cc(F)ccc12
InChIKey: QZINHRPQPOPMLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 509.58, ALogP 2.15, HBA 8, HBD 1, PSA 96.77, QED 0.47
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2nc(Cl)ccc21
InChIKey: CPYIJIHZHDGDPW-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.95, ALogP 2.41, HBA 9, HBD 0, PSA 104.67, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCOCC1
InChIKey: TUCOHLYYACEFAZ-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 538.52, ALogP 4.19, HBA 7, HBD 1, PSA 93.65, QED 0.49
Compound (SMILES): Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
InChIKey: GDBAAUWGHRTFSE-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human DDR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.39, ALogP 5.34, HBA 6, HBD 1, PSA 68.25, QED 0.38
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: NNVMPPRFBOTMMO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 573.12, ALogP 3.89, HBA 9, HBD 2, PSA 99.27, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccccc1
InChIKey: TZKVOTHQTFDACW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity at recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 by isothermal titration calorimetry
Measurement: Kd = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 323.78, ALogP 5.45, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): Cc1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-n3ncnn3)cc2)n1
InChIKey: YVLUUFUBCAQKBM-XIRDDKMYSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 509.55, ALogP 0.44, HBA 10, HBD 2, PSA 155.31, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C(F)(F)F)cc5)C4)cc(C)nn23)cc1OC
InChIKey: HDZKMZXCUGUBNV-HXUWFJFHSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 575.61, ALogP 4.61, HBA 8, HBD 1, PSA 98.06, QED 0.34
Compound (SMILES): C=C(c1ccc(OC)c(F)c1)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
InChIKey: HBNSSPSUNYWQLD-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 553.56, ALogP 6.17, HBA 6, HBD 2, PSA 80.55, QED 0.24
Compound (SMILES): COc1ccc2cc(O[C@@H]3C[C@@H](C(=O)NC4(C(=O)O)CC4)N(C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C4CCCCC4)C(C)C)C3)cnc2c1
InChIKey: PGMJQKKJQFXGPC-ZIZDPRJYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS3/4a protease
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 651.76, ALogP 2.55, HBA 8, HBD 4, PSA 176.26, QED 0.27
Compound (SMILES): CC1CN2CCNCc3cccc1c32
InChIKey: ZTIQJDFNBLWERZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 188.27, ALogP 1.71, HBA 2, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): COC(=O)c1cccc2[nH]c(-c3ccncc3)nc12
InChIKey: BTPZLOKNVHOSKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 31290 nM (pChEMBL 4.5)
Descriptors: MW 253.26, ALogP 2.41, HBA 4, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CC3(CCNCC3)C2)c1
InChIKey: BOSCPBYEOUPDBA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 73400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 439.94, ALogP 3.1, HBA 5, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): O=C1C(Cc2ccc(O)cc2)=C(Cc2ccc(O)cc2)C(=O)C1(c1ccc(O)cc1)c1cc(Cc2c(Cc3ccc(O)cc3)cc(-c3ccc(O)cc3)oc2=O)c(O)cc1O
InChIKey: AUBZSMDAMFIBDR-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense C-terminal full length rhodesain expressed in Pichia pastoris using Cbz-PheArg-AMC as substrate measured every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 814.84, ALogP 7.65, HBA 11, HBD 7, PSA 205.96, QED 0.06
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3c(F)cccc3s2)cc(OC)c1OC
InChIKey: WUHJPRPFIHYQBG-NNZMDNLPSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 499.61, ALogP 4.78, HBA 7, HBD 1, PSA 72.92, QED 0.5
Compound (SMILES): CCn1sc2cc(-c3c(C)nc4c(OCc5ccc(-c6ccc(F)cc6)cc5)cccn34)ccc2c1=O.Cl
InChIKey: QGCABTQVZZRWAY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 509.61, ALogP 7.09, HBA 6, HBD 0, PSA 48.53, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ncc[nH]1
InChIKey: UZFAUIPNCCEZOK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement [3H]ZM241385 from adenosine A2A receptor in human HeLa cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 323.36, ALogP 2.61, HBA 6, HBD 2, PSA 84.83, QED 0.72
Compound (SMILES): C[C@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: LXNGGQJZNQYUJZ-INIZCTEOSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 435.96, ALogP 5.22, HBA 6, HBD 1, PSA 64.74, QED 0.47
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC(F)(F)F)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: BLLDUBJDTNVBCR-RSXGOPAZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 599.7, ALogP 6.38, HBA 6, HBD 2, PSA 100.21, QED 0.22
Compound (SMILES): CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cccnc21
InChIKey: MNACUPHPUUNGEQ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.46, ALogP 3.37, HBA 7, HBD 0, PSA 70.53, QED 0.52
Compound (SMILES): CC(C)(CC(c1ccccc1)c1ccccc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2.Cl
InChIKey: WTENOYZOLQADDX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 446.55, ALogP 4.35, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)cc1
InChIKey: ZWAGEDFCAJXKDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 407.88, ALogP 1.59, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NCCN1CCOCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: KINLLXRTIWEFKR-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 336.02 nM (pChEMBL 6.46999979019165)
Descriptors: MW 557.68, ALogP 3.25, HBA 6, HBD 2, PSA 82.11, QED 0.39
Compound (SMILES): COc1ncc2cc1S(=O)(=O)NCCCCN(C)Cc1ccc3c(c1)N2CCO3
InChIKey: GMZIEYUADBXVDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.52, ALogP 2.12, HBA 7, HBD 1, PSA 84, QED 0.76
Compound (SMILES): Cc1c(C(F)(F)F)sc2ncnc(SCC(=O)N3CC(=O)N(C)C3)c12
InChIKey: CNNPKAWSHSUBQO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 390.41, ALogP 2.37, HBA 6, HBD 0, PSA 66.4, QED 0.59
Compound (SMILES): O=C(c1ccc2c(cnn2-c2ccc(F)c(F)c2)c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1
InChIKey: JZWXULFVNNVNHP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 508.55, ALogP 3.04, HBA 7, HBD 0, PSA 74.57, QED 0.42
Compound (SMILES): O=C(CCc1ccccc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: KEOJEKMHIKXMRH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): CCC#CCOc1ccc2c(=O)c3ccc(Cn4ccnc4)cc3oc2c1
InChIKey: MQXMRCJLBFYIDH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 358.4, ALogP 3.98, HBA 5, HBD 0, PSA 57.26, QED 0.41
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3ccc(F)c(F)c3[nH]2)c1
InChIKey: FAKXKVVWTFSTAN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 446.5, ALogP 4.75, HBA 5, HBD 3, PSA 86.88, QED 0.4
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1cnn(-c2ccc(F)cc2)c1
InChIKey: HPNRVPHONJCSQC-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.4, ALogP 3.83, HBA 6, HBD 1, PSA 86.94, QED 0.46
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](Cc3cccnc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12
InChIKey: ORICDWOGHWNSPW-KLJDGLGGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by isothermal calorimetric analysis
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 666.81, ALogP 1.4, HBA 8, HBD 6, PSA 210.91, QED 0.08
Compound (SMILES): CN1CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)CC1
InChIKey: XOKHNIWKPBYBRC-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 538.62, ALogP 4.63, HBA 7, HBD 1, PSA 74.77, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(S(C)(=O)=O)c1
InChIKey: WVFCXHSFQFJHHE-AWEZNQCLSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of recombinant human full-length His-tagged CAMK1D expressed in baculovirus expression system using autocamtide-2 as substrate preincubated for 15 mins followed by ATP addition and measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.58, ALogP 1.95, HBA 8, HBD 3, PSA 144.3, QED 0.63
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CC(=O)N(C)C3)c2c1C
InChIKey: UZESDYPWYKTGHP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 336.44, ALogP 1.66, HBA 6, HBD 0, PSA 66.4, QED 0.63
Compound (SMILES): COc1ccc([C@H]2OC[C@H]3[C@@H]2C(=O)O[C@@H]3c2ccc3c(c2)OCO3)cc1OC
InChIKey: RKEFSUNLQHLAGZ-YGHPHNMRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 2229 nM (pChEMBL 5.650000095367432)
Descriptors: MW 384.38, ALogP 3.03, HBA 7, HBD 0, PSA 72.45, QED 0.75
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(OC(F)(F)F)cc4)c(C)nc23)C1
InChIKey: YYWLUWNEFUZAMV-MRXNPFEDSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.43, ALogP 3.63, HBA 6, HBD 1, PSA 71.76, QED 0.68
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)c1
InChIKey: ASVUXIHHIWLKRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 6164 nM (pChEMBL 5.210000038146973)
Descriptors: MW 340.39, ALogP 2.52, HBA 7, HBD 1, PSA 86.86, QED 0.77
Compound (SMILES): COc1ccccc1-c1nnc(-c2ccc(C(=O)NNS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)o1
InChIKey: RDCJDZPLEOUCJJ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 19060 nM (pChEMBL 4.71999979019165)
Descriptors: MW 519.37, ALogP 4.34, HBA 7, HBD 2, PSA 123.42, QED 0.35
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3cccc(C)c3)CC4)ccc21
InChIKey: RMFJUTIHAXIHLR-VWLOTQADSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 482.58, ALogP 4.87, HBA 5, HBD 1, PSA 88.32, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C3CC3)c2)cc1C#Cc1cnc2cccnn12
InChIKey: GZNVXAZGAACUQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect cell microsomes in presence of NADPH by fluorescence assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 534.66, ALogP 3.68, HBA 7, HBD 2, PSA 86, QED 0.35
Compound (SMILES): CC1CN2CCNCc3cc(Cl)c(Cl)c1c32
InChIKey: HRVADJILYKWTOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 257.16, ALogP 3.02, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): COc1ccc2nc(NC(=O)CCc3ccccc3)sc2c1
InChIKey: DOYUWATXTKSQJR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.39, ALogP 3.88, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OC1CCNCC1
InChIKey: AQRAUIQQBINJNH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 469.99, ALogP 4.7, HBA 6, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIKey: YGLFBEVFQYQQPM-RDRPBHBLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 515.57, ALogP 4.76, HBA 7, HBD 0, PSA 112.5, QED 0.18
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCCC1
InChIKey: WNWWAQFBWXVQOO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 557.12, ALogP 4.66, HBA 8, HBD 2, PSA 90.04, QED 0.44
Compound (SMILES): O=C1CC2(CCN(C(=O)CN3CCN(CCSc4nc5ccccc5c(=O)[nH]4)CC3)CC2)Oc2ccccc21
InChIKey: HKKWGEHTJZYRCM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human C-terminal His-tagged PARP1 expressed in baculovirus infected Sf9 cells using chicken core histone as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 547.68, ALogP 2.66, HBA 8, HBD 1, PSA 98.84, QED 0.37
Compound (SMILES): C[C@@H](NS(C)(=O)=O)c1cncc(N2C(=O)c3ccc(Cl)cc3C2(C)C)c1
InChIKey: LXULFFHUCXHBBS-LLVKDONJSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.9, ALogP 3.24, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): O=C(Cc1cccc(CO[N+](=O)[O-])c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: LNALMQSCQMTAJK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 383.45, ALogP 2.72, HBA 5, HBD 1, PSA 84.71, QED 0.56
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)s3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: PWNQDXFSXNJRRQ-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 14169 nM (pChEMBL 4.849999904632568)
Descriptors: MW 657.59, ALogP 6.86, HBA 8, HBD 2, PSA 122.14, QED 0.24
Compound (SMILES): CN[C@H]1C[C@@H]2[C@@H](C[C@@](N)(C(=O)O)[C@H]2CCCB(O)O)[C@@H]1F
InChIKey: MGCHZOBLCXFANK-JXMGNPHCSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 302.16
Compound (SMILES): COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc(F)cc1
InChIKey: AKOISQVLWMHDAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.53, ALogP 5.46, HBA 5, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3ccccc3[N+](=O)[O-])cc2oc1=O
InChIKey: KGFSBCYTVWTKDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 491.46, ALogP 2.89, HBA 9, HBD 2, PSA 153.91, QED 0.22
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2cc(Cl)cc(Cl)c2)C1
InChIKey: DQFYUVCOAMFHRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 320.26, ALogP 5.08, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(/C=C/CN1CCOCC1)N1CCCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: ZIBGWVMVDVXMIC-QHHAFSJGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.08, ALogP 5.75, HBA 8, HBD 1, PSA 89.05, QED 0.25
Compound (SMILES): Cc1cccc2cc(C(=O)NCCn3ccc(=O)c(O)c3C)c(=O)oc12
InChIKey: VDGSLCINFKGFLJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 156.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.36, ALogP 1.71, HBA 6, HBD 2, PSA 101.54, QED 0.69
Compound (SMILES): CC(C)c1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: WFJCANJUBLWLIS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 355.49, ALogP 2.27, HBA 6, HBD 1, PSA 53.4, QED 0.89
Compound (SMILES): CC[C@@]12C=C(COC(=S)NC(C)C)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: ZGAQWRGIYPJLEP-VWNXMTODSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 12950 nM (pChEMBL 4.889999866485596)
Descriptors: MW 409.6, ALogP 4.88, HBA 4, HBD 1, PSA 29.43, QED 0.73
Compound (SMILES): CCCCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC(C)C
InChIKey: INNWFNNKRFEHFP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL-IPTSPITTTYFFFKKK peptide and ATP as substrate incubated for 60 mins by fluorescence based caliper assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 383.52, ALogP 4.79, HBA 6, HBD 3, PSA 78.94, QED 0.49
Compound (SMILES): O=C(CCc1cccc(Cl)c1)C(=O)NCCc1ccccc1
InChIKey: ANPRDQHEFHNEPU-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.8, ALogP 3.2, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CC5CC(C4)O5)cc3)c2n1
InChIKey: KMQVJTOSAYCWNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.48, ALogP 3.99, HBA 7, HBD 2, PSA 83.37, QED 0.45
Compound (SMILES): Cc1c2c(ccc3c(N4CCCC4)ncnc32)nn1C
InChIKey: AHXBDESFKJZIET-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 267.34, ALogP 2.43, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccccc2[N+](=O)[O-])nn1
InChIKey: CXHFYQIAPAVLBS-VQHVLOKHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 396.36, ALogP 2.86, HBA 8, HBD 1, PSA 129.61, QED 0.35
Compound (SMILES): C=C1[C@@H]2CC[C@H]3[C@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1OC(C)=O
InChIKey: YLVNHILSANQFND-WQSOCCDOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.55, ALogP 5.06, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): C[C@@H]1COCCN1c1cc(N(C)c2ccc(F)cc2)c2ccnc(-c3ccn[nH]3)c2n1
InChIKey: XMRWLWQHRURMCJ-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.48, ALogP 4.15, HBA 6, HBD 1, PSA 70.17, QED 0.54
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: ZHWIHGQSWVBWRH-ZIIYYELXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 444.02, ALogP 4.05, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): Cc1c(-c2cc(C(F)(F)F)c3nn(C4CCNCC4)cc3c2)ccc(=O)n1C
InChIKey: SGSPAOZUKRLKRE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.41, ALogP 3.65, HBA 5, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): COc1ncc2cc1S(=O)(=O)NCCCN(C)C(=O)c1ccc3c(c1)N2CCO3
InChIKey: VWXNTFZTXCYABI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.48, ALogP 1.37, HBA 7, HBD 1, PSA 101.07, QED 0.75
Compound (SMILES): Nc1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)cn1
InChIKey: JGPKFEVKAAWIML-KRWDZBQOSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 333.44, ALogP 3.43, HBA 5, HBD 3, PSA 75.86, QED 0.68
Compound (SMILES): CCCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: DRDUEROJUGTORV-JCOPYZAKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 515.66, ALogP 5.02, HBA 4, HBD 5, PSA 129.33, QED 0.12
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: KIAHYBIZSGNTBR-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 641.52, ALogP 6.39, HBA 8, HBD 2, PSA 135.28, QED 0.26
Compound (SMILES): O=C(c1ccc(N2N=C(c3ccccc3)CC2c2ccc3ccccc3c2)cc1)N1CCOCC1
InChIKey: VYAYIOZITMDBLH-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 461.57, ALogP 5.67, HBA 4, HBD 0, PSA 45.14, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccccc2)CC1
InChIKey: BOLAVWPLWAXOOZ-GOTSBHOMSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Agonist activity at mouse TRPV4
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 586.74, ALogP 2.06, HBA 7, HBD 3, PSA 136.12, QED 0.33
Compound (SMILES): Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc2sc(-c3ccco3)nc12
InChIKey: BSULCWRRWVTVRE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 1326 nM (pChEMBL 5.880000114440918)
Descriptors: MW 416.49, ALogP 2.23, HBA 9, HBD 3, PSA 150.02, QED 0.43
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2ccc(CC(=O)O)cc2)c(Cl)c1
InChIKey: WTQWEADBWYWOHV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 560.86, ALogP 8.21, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): COc1ccc(C(=O)N(C)C2CCN(C(=O)c3ccccc3Nc3ccnn3C)CC2)cc1
InChIKey: RZOQFRBYXJSMNW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 = 561.9 nM (pChEMBL 6.25)
Descriptors: MW 447.54, ALogP 3.55, HBA 6, HBD 1, PSA 79.7, QED 0.63