lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: CJMZQVRZKALNOE-GJZGRUSLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human GST-tagged MR ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 355.39, ALogP 2.01, HBA 6, HBD 1, PSA 72.92, QED 0.9
Compound (SMILES): CNC(=O)c1ccc2nccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2c1
InChIKey: HJDWXPNECPMBHO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.49, ALogP 5.02, HBA 5, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-c3cccc(OC)c3OC)c2)c1OC
InChIKey: VONDKCCTQLLMFX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes after 30 mins
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 408.45, ALogP 4.41, HBA 6, HBD 1, PSA 78.91, QED 0.62
Compound (SMILES): COc1cc2c(=O)n(-c3cccc(S(N)(=O)=O)c3)c(S)nc2c(OC)c1OC
InChIKey: KYEFGAVNNYKOPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 423.47, ALogP 1.35, HBA 9, HBD 2, PSA 122.74, QED 0.47
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCCO)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: LGZFUXSDGGGPHG-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 443.5, ALogP 3.45, HBA 6, HBD 1, PSA 84.54, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(C2CC2)n1
InChIKey: PYHYFXUZMSOPCS-RDTXWAMCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.49, ALogP 3.61, HBA 6, HBD 0, PSA 88.34, QED 0.75
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)C2CC2)C1
InChIKey: FEWYOEFWRYEMQU-AOOOYVTPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 321.41, ALogP 1.01, HBA 5, HBD 2, PSA 90.98, QED 0.86
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1c[nH]c2ncccc12)C(=O)O
InChIKey: KUURPSPCGMMTRS-QHGLUPRGSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 313.25, ALogP 0.63, HBA 5, HBD 5, PSA 149.53, QED 0.49
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3ccccc3)n2)C1
InChIKey: ZWEMGIQYCJPRLW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 393.29, ALogP 3.9, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1cccnc1
InChIKey: VWBDGXJRQZDLRV-CSKARUKUSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 259.31, ALogP 4.13, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)cnc1Oc1ccc(F)cc1F
InChIKey: CPPJYPBEKJVVAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 465.48, ALogP 3.68, HBA 7, HBD 1, PSA 99.52, QED 0.54
Compound (SMILES): O=C1Nc2ccccc2C1=Cc1ccc2[nH]ccc2c1
InChIKey: KIJPDBJCSXUTLH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 3.66, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=c1[nH]c(-c2cccc(O)c2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: AHVNOYSSTVMABS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 320.31, ALogP 1.55, HBA 6, HBD 2, PSA 92.39, QED 0.59
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cccc(F)c3)cc2O)n1
InChIKey: MRCRNZHSJMTZFG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 305.29, ALogP 2.54, HBA 6, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(NCCCn2cc(-c3ncnc4[nH]ccc34)cn2)cc1)NO
InChIKey: YUXALDSNHVMDFU-QPJJXVBHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHKKAc as substrate in presence of ATP
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 403.45, ALogP 2.84, HBA 7, HBD 4, PSA 120.75, QED 0.16
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ncccn3)CC2)c1
InChIKey: WQPZTZYCMKZLAF-WAYWQWQTSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.41, ALogP 0.42, HBA 6, HBD 2, PSA 121.52, QED 0.73
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccnc3)CC2)nc2ccsc12
InChIKey: RTUZYZMEIYLNIT-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 496.64, ALogP 6.11, HBA 8, HBD 1, PSA 86.96, QED 0.31
Compound (SMILES): CC1(C(=O)N2CCO[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)C2)CCC1
InChIKey: SHVCWBUOKMFDQY-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1beta
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 597.57, ALogP 4.87, HBA 8, HBD 2, PSA 127.74, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: XEUWOGGAUYQDDW-CCIJQOLZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of p53 binding to MDMX (unknown origin) after 30 mins by SPR analysis
Measurement: Kd = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1477.68
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: OCIGEKPXGPREBW-QICLMLJOSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1860.2
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2cccc(Cl)c2)c1)C(=O)O
InChIKey: SHTRMWDFDKPXFU-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 607.98, ALogP 5.12, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): CCC(=O)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1
InChIKey: SADFFAQSWHTWLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Competitive antagonist activity at human muscarinic acetylcholine receptor M2 expressed in HEK293 cells coexpressing HA tagged Galpha-protein qi5 assessed as inhibition of 1 uM carbachol-induced IP1 accumulation preincubated for 30 mins followed by carbachol addition measured after 1 hr by HTRF assay
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 627.79, ALogP 4.27, HBA 7, HBD 3, PSA 128.67, QED 0.23
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccccc3O)c2C(N)=O)C(C)(C)O1
InChIKey: GUQBGXNPEQJVNA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.46, ALogP 3.39, HBA 5, HBD 3, PSA 101.65, QED 0.77
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccnc(NCCc2ccccc2)c1
InChIKey: UBFOCVRITJAWEH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.62, ALogP 5.35, HBA 7, HBD 3, PSA 96.76, QED 0.2
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N[C@H]3CC[C@H](O)CC3)c12
InChIKey: RJROSYGGAKJFIO-KYZUINATSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.31, ALogP 1.13, HBA 6, HBD 4, PSA 123.64, QED 0.65
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CCC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: FOJGTTXLGWEUOL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced intracellular calcium mobilization at 100 nM pretreated for 30 mins followed by histamine addition measured for 1 min by Fluo-4-AM dye based FLIPR method
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.67, ALogP 4.53, HBA 5, HBD 1, PSA 71.53, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(c2ccc([C@@]34c5ccccc5C(=O)N3CCN4C(=O)c3ccc(F)c(F)c3)cc2)CC1
InChIKey: UZFBVGBOCALXMQ-PMERELPUSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 546.57, ALogP 4.06, HBA 5, HBD 0, PSA 73.4, QED 0.49
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3=O)c2)c1)c1ccccc1
InChIKey: MBCRCHXSBWAXDE-FODJJAHYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human PBMC assessed as inhibition of LPS induced TNF alpha release preincubated for 45 mins followed by LPS addition measured after 18 hrs by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 562.57, ALogP 4.35, HBA 7, HBD 2, PSA 111.55, QED 0.29
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1cccc(C#N)c1)CC(C)(C)O2
InChIKey: YDRPHQYWZAUDOG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal His-tagged recombinant human SIRT-2 expressed in Escherichia coli using Fluor-de-Lys-SIRT1 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 422.49, ALogP 4.94, HBA 5, HBD 3, PSA 112.48, QED 0.65
Compound (SMILES): CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1ccc2ccccc2c1
InChIKey: IKBYBIUKXYGCGV-STZFKDTASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transrepression activity at human PPARgamma expressed in HEK293 cells assessed as inhibition of TNFalpha induced NF-kappaB promoter activity pretreated for 4 hrs followed by TNFalpha stimulation after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.49, ALogP 4.68, HBA 5, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CCOC(=O)[C@@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccccc1
InChIKey: ORJDLJRUUNFZIZ-RUZDIDTESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 479.62, ALogP 3.55, HBA 5, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/C=C/c4cc(Cl)cc(Cl)c4)cc3)ncc2F)c1
InChIKey: NMSQPCFZOBQYIG-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (695 to end residues) using Poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 520.4, ALogP 7.7, HBA 5, HBD 3, PSA 78.94, QED 0.16
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCCCC3)n2)n[nH]1
InChIKey: FDKSHLBIBPXWTF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 475.6, ALogP 4.9, HBA 8, HBD 4, PSA 123.75, QED 0.38
Compound (SMILES): COC(=O)CNS(=O)(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
InChIKey: LWAJTROMLACBIU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 558.54, ALogP -0.15, HBA 9, HBD 3, PSA 165.66, QED 0.24
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1
InChIKey: AYJCVQNROZTYMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 547.6, ALogP 2.34, HBA 9, HBD 5, PSA 188.31, QED 0.18
Compound (SMILES): Cc1ccncc1CN1CCc2c(sc3ccc(F)cc23)C1
InChIKey: ATNGVPCHSCNOMP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant human CYP17 expressed in human A549 cell membranes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/MS analysis
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.41, ALogP 4.3, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: GHFNCBXLFNBROT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.49, QED 0.61
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CCCc2ccccc2)c1
InChIKey: KHPUWLSETPQJPL-FGZHOGPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.49, ALogP 4.13, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(N5CCN(C6CC7CCC6C7)CC5)c(Cl)c4)nc3N)c2cc1OC
InChIKey: UPNOTEPCZCDXLV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin stimulated INSR phosphorylation in human HeLa cells preincubated for 1 hr followed by insulin addition measured after 5 mins by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.11, ALogP 4.52, HBA 11, HBD 2, PSA 119.48, QED 0.33
Compound (SMILES): O=C(Cc1ccccc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIKey: ASHXJESGFZSMJQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in rat adipocytes assessed as reduction in lipolysis by measuring glycerol concentration incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.2
Compound (SMILES): CN1C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: RGWRUUVOEKMYPK-VLGXOXMCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 797.96, ALogP 0.53, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): COC1=C2C(=O)c3c(O)c4c(c(CC=C(C)C)c3O[C@@]23[C@H]2C[C@@H]1C(=O)[C@]3(CC=C(C)C)OC2(C)C)O[C@](C)(CCC=C(C)C)C=C4
InChIKey: YFFBVIKOAPENTD-VXNUOTEQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate by Dixon plot analysis
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 628.81, ALogP 8.15, HBA 7, HBD 1, PSA 91.29, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)[C@@H](C)O
InChIKey: NMVOGVUNHODFAL-JYGHTJCZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1015.32
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4ccccc4OC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DMJZERIZAOVMHE-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 477.38
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1cccnc1
InChIKey: VAYBQAFIXQUNOU-VIZOYTHASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 10 mins followed by substrate addition measured for 15 mins by spectrophotometric method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.25, ALogP 1.26, HBA 5, HBD 3, PSA 94.81, QED 0.44
Compound (SMILES): CC(=O)NC1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1
InChIKey: DBWWMSJPXUQEBS-VPUSJEBWSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.62, ALogP 3.77, HBA 4, HBD 1, PSA 38.82, QED 0.72
Compound (SMILES): CC(C)(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: SCTQLYQZCBUULH-XNTDXEJSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 444.55, ALogP 7.46, HBA 4, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NC5CCNCC5)ncnc43)C2)n1
InChIKey: AGLGNTHKUSBQJJ-IYBDPMFKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.49, ALogP 1.83, HBA 8, HBD 3, PSA 109.65, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C(C)C)C[C@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: LVYVCWQPNWUJRK-VPUSJEBWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 526.66, ALogP 3.39, HBA 7, HBD 3, PSA 120.86, QED 0.3
Compound (SMILES): O=C1SCCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c21
InChIKey: YAAIOGGCMLWOPM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residues) expressed in baculovirus infected sf9 cells using TACS-Sapphire as substrate measured after 30 mins by colorimetric assay
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 326.3, ALogP 2.89, HBA 4, HBD 1, PSA 62.82, QED 0.88
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: RGKNMWKLNOOSDH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at recombinant human M1 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.49, ALogP 4.35, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1
InChIKey: CXEGBNQZVKLHTO-OAHLLOKOSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of full length recombinant human GST-tagged PDE1A expressed in baculovirus infected Sf9 cell expression system using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 3.82, HBA 5, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCc3ccccc3)c(Cl)cc21
InChIKey: LGLIIHKXNMOZID-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.75, ALogP 3.3, HBA 5, HBD 1, PSA 81.67, QED 0.74
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccns2)C3)ccc2c1COC2=O
InChIKey: ZCCIMEHKMLKGQJ-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.54, ALogP 3.15, HBA 7, HBD 1, PSA 65.9, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: KSAKMNJFOKNIAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 526.52, ALogP 3.38, HBA 8, HBD 1, PSA 114.65, QED 0.44
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1nc(Cl)nc2ccccc12
InChIKey: NVLFLJAFSQNISZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 58.63 nM (pChEMBL 7.230000019073486)
Descriptors: MW 463.93, ALogP 3.83, HBA 7, HBD 3, PSA 108.06, QED 0.37
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3ccccc3)n2)cc1
InChIKey: DBDUIVURJORLJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 302.34, ALogP 3.67, HBA 5, HBD 1, PSA 70.83, QED 0.78
Compound (SMILES): CC(C)(Sc1ccncc1-c1ccc(C#N)cc1)C(=O)O
InChIKey: IATRELKTSMOMBJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 298.37, ALogP 3.58, HBA 4, HBD 1, PSA 73.98, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cccnc2)c1
InChIKey: KHYVUPSEVVSFJS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 587.65, ALogP 6.33, HBA 5, HBD 2, PSA 77.57, QED 0.26
Compound (SMILES): CCCCCCCCCCCCc1ccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)cc1
InChIKey: BWJTWRZTOIAVMF-SGNDLWITSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 375.6, ALogP 5.17, HBA 3, HBD 2, PSA 55.48, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)cc1OC
InChIKey: KGNCSEZXCQLAAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 525.5, ALogP 2.1, HBA 8, HBD 3, PSA 182.4, QED 0.39
Compound (SMILES): O=C(c1csc(-c2ccc(Cl)cc2Cl)n1)N1CCOCC1
InChIKey: ULOXTKHGPLPHHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.24, ALogP 3.59, HBA 4, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): C#CCOc1cccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)c1
InChIKey: HYHHECXOMWGGQB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 357.37, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCOCC3)c(O)c1)O2
InChIKey: NPUJPCOYJUZEQX-FBHDLOMBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.43, ALogP 2.86, HBA 7, HBD 1, PSA 77.46, QED 0.78
Compound (SMILES): Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: KOAITBOFZOEDOC-BJMVGYQFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in tamoxifen-sensitive human MCF7:WS8 cells assessed as inhibition of estradiol-induced response after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 462.5, ALogP 6.48, HBA 5, HBD 2, PSA 83.83, QED 0.25
Compound (SMILES): CCCNS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: BAJPRNWPLLWGPP-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 337.45, ALogP 1.5, HBA 5, HBD 2, PSA 90.98, QED 0.8
Compound (SMILES): N=C1NCCN1CCc1ccc(Cl)c(Cl)c1
InChIKey: OUFHVFWSCOOLNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 258.15, ALogP 2.38, HBA 1, HBD 2, PSA 39.12, QED 0.87
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1F
InChIKey: YLVRDNAZJJAWJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 612.49, ALogP 6.23, HBA 3, HBD 1, PSA 100.48, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCN[C@@H](C)C3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: WQTMYTFWTYPJST-NSHDSACASA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 385.86, ALogP 2.49, HBA 6, HBD 3, PSA 98.83, QED 0.64
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WCINYUWYVYOZNR-MAAFBQBVSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 560.82, ALogP 8.14, HBA 2, HBD 3, PSA 82.19, QED 0.29
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)cc2O)n1
InChIKey: GKVAGZYSKBNYSP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 287.3, ALogP 2.4, HBA 6, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): CC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@](C)(C(=O)NO)C1
InChIKey: JKJJVHPDOQOUJG-RSXGOPAZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 526.62, ALogP 2.53, HBA 7, HBD 3, PSA 137.93, QED 0.32
Compound (SMILES): C[C@H]1NCCC[C@@H]1Nc1ncc(C(N)=O)c2sc(-c3ccccc3)cc12
InChIKey: LMQOZGSVTQQPFU-WBMJQRKESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 366.49, ALogP 3.61, HBA 5, HBD 3, PSA 80.04, QED 0.66
Compound (SMILES): O=C(NCCN1CCOCC1)c1cnc2c(SSc3cccc4cc(C(=O)NCCN5CCOCC5)cnc34)cccc2c1
InChIKey: VQRDUTCTXDMOFP-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 632.81, ALogP 3.71, HBA 10, HBD 2, PSA 108.92, QED 0.24
Compound (SMILES): Cc1cccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)c1
InChIKey: UXAVOKPODWTYQL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 355.48, ALogP 2.25, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1
InChIKey: KKQUMMOVFCDMIK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 387.36, ALogP 4.6, HBA 4, HBD 2, PSA 77.24, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCCCN1CCN(c2ccccn2)CC1
InChIKey: UOTRFNUKBTXVLL-BMRADRMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 596.82, ALogP 6.35, HBA 6, HBD 0, PSA 58.14, QED 0.16
Compound (SMILES): CCOc1c(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(C2CC2)c(-c2ccc(F)cc2)c1C
InChIKey: UQPOSNCCJJSEKM-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 535.66, ALogP 5.55, HBA 6, HBD 1, PSA 74.6, QED 0.5
Compound (SMILES): Cc1cc(C2CN(C(=O)c3ccc(F)c(I)c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: BCKWAMYDZGLZLN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Enzymatic Assay: An IMAP TR-FRET-based phosphodiesterase assay was developed using the PDE2A isoform. IMAP technology is based on high-affinity binding of phosphate by immobilized metal (MIII) coordination complexes on nanoparticles. The IMAP binding reagent recognizes phosphate groups on AMP or GMP generated from cAMP or cGMP in a PDE reaction. Cyclic nucleotides that carry a phosphodiester bond and not a free phosphate are not recognized by the binding reagent. The time resolved fluorescence resonance energy transfer (TR-FRET) is afforded by a Terbium (Tb)-Donor pre-bound to the nanoparticles. FRET occurs when the fluorescent-labeled AMP or GMP product of a PDE reaction binds and comes into close proximity to the Tb-Donor complex. Due to the long lifetime of Tb fluorescence, detection can be run in time-resolved mode to reduce or eliminate interference from auto-fluorescent compounds.The IMAP TR-FRET PDE2A assay was performed in 1536-well white plates. A total of 250 pg per well of FLAG-tagged PDE2A1 (amino acids 2-941) was dispensed in 2.5 μL IMAP assay buffer consisting of 10 mM Tris pH 7.2, 10 mM MgCl2, 1 mM DTT, and 0.1% fatty acid free BSA. 30 nL of compound was then added from 1 mM stocks in DMSO using a Kalypsys Pintool. Plates were incubated for 5 min at room temperature before dispensing 1.5 μL of 533 nM FAM-cAMP substrate for a final concentration of 200 nM. Following a brief centrifugation, plates were incubated for 30 min at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent Tb complex to each well which was prepared according to manufacturer's recommendations (Molecular Devices). Plates were incubated an additional 90 minutes at room temperature and read on a Viewlux plate reader. All compounds were solvated at a concentration of 10 mM in DMSO and tested in 11-point half-log dose-response. Curve fitting and IC50 values were determined using a standard four parameter fit.PDE2
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 501.25, ALogP 3.44, HBA 5, HBD 0, PSA 63.39, QED 0.51
Compound (SMILES): Cc1cncc(Cc2ccc(NC3CC3)nc2)c1
InChIKey: NEJFNYWSUVEJLY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 239.32, ALogP 2.95, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCNCC1
InChIKey: WXBBIEPNFTWLFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.45, ALogP 3.32, HBA 4, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(O)CC1CCCCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: IQEBVFSBJVIFQB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 408.33, ALogP 5.8, HBA 3, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(CO)c34)cc2)c1
InChIKey: NEXXSLYFHONHLW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 387.44, ALogP 4.32, HBA 4, HBD 4, PSA 102.93, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccccc1[Se][Se]c1ccccc1[N+](=O)[O-]
InChIKey: QUTPYNJBIHTIGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 402.13
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Br)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: WTSRCKFFAWSKBH-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 536.78, ALogP 1.85, HBA 12, HBD 3, PSA 148.92, QED 0.31
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1)cc(C)c(=O)n2C
InChIKey: XULQOMADHZABKB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 383.43, ALogP 2.53, HBA 6, HBD 1, PSA 101.19, QED 0.75
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2ccc(=O)n(C)n2)C3)ccc2c1COC2=O
InChIKey: VUVBIPGFXJYAHD-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 452.51, ALogP 1.31, HBA 8, HBD 1, PSA 104.97, QED 0.7
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: LAPXEGYDIDMVOP-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 434.48, ALogP 2.92, HBA 8, HBD 0, PSA 94.62, QED 0.44
Compound (SMILES): C[C@@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: DDPFCUXJEFSBMK-HXUWFJFHSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.49
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(O)nc1)C(=O)O
InChIKey: IWSOVWGKYIPUOH-BYDSUWOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 290.21, ALogP -0.15, HBA 6, HBD 5, PSA 153.97, QED 0.45
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RUMBHKCWEQQZLM-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PLA from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 371.26
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(C(=O)NCc1ccc(F)cc1)CC(=O)N2
InChIKey: WNTADKMPXADTAU-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.41, ALogP 1.73, HBA 7, HBD 3, PSA 130.48, QED 0.46
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(Cl)cc4)c3c(=O)n12
InChIKey: MUCXCXFAVQHGMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 605.46, ALogP 4.92, HBA 9, HBD 1, PSA 142.31, QED 0.28
Compound (SMILES): Cc1cc(N(Cc2ccc(C(=O)NCCCCN(C)C)cc2)CC(C)(C)C)nc(C)n1
InChIKey: VSYMZQSLKZVQCX-UHFFFAOYSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BUD0
Assay: Antagonist activity at mouse GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 425.62, ALogP 4.22, HBA 5, HBD 1, PSA 61.36, QED 0.58