lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QYNISPUOKWBXTH-CKZLGHILSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 3421.1
Compound (SMILES): O=C(O)Cc1nn(Cc2cc(F)cc(Br)c2)c(=O)c2ccccc12
InChIKey: RJFPEMTXSLXZMM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human Aldose reductase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.2, ALogP 2.97, HBA 4, HBD 1, PSA 72.19, QED 0.74
Compound (SMILES): COC(=O)c1sc2nc(C)c(N)cc2c1N
InChIKey: UURAGRREAMYZLD-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 237.28, ALogP 1.56, HBA 6, HBD 2, PSA 91.23, QED 0.73
Compound (SMILES): C[C@](O)(CN1CCc2ccc(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: HIABOGSWUZDUMS-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 407.37, ALogP 3.47, HBA 4, HBD 2, PSA 76.36, QED 0.76
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2Br)Sc2ncccc21
InChIKey: VWWRCANECHNWNP-SDQBBNPISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 334.19, ALogP 3.88, HBA 4, HBD 1, PSA 50.19, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(SCc1ccnnc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: VJULSRNDKGJSPC-AFCLKFOHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.48, ALogP -0.69, HBA 13, HBD 3, PSA 194.25, QED 0.37
Compound (SMILES): O=C(NCc1ncccc1Cl)c1csc(C2CN(CCc3nc4ccccc4[nH]3)C2)n1
InChIKey: YYVHMSDPPLTAKT-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 452.97, ALogP 3.64, HBA 6, HBD 2, PSA 86.8, QED 0.45
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NCCN4CCN(C)CC4)nc13)C(=O)N2C
InChIKey: BZTKFLVEEALJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 510.62, ALogP 2.29, HBA 8, HBD 2, PSA 107.11, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(N)=O
InChIKey: YJQOHQUKLHIWET-FKBYEOEOSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus unlinked NS2B-NS3 protease preincubated for 5 mins followed by benzoyl-nKRR-AMC addition and measured every 60 secs for 12 mins by fluorescence method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 618.79, ALogP -2.33, HBA 8, HBD 12, PSA 306.23, QED 0.04
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)c(F)c1
InChIKey: AVOBSJNOVKNJNP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 639.67, ALogP 3.03, HBA 10, HBD 2, PSA 146.46, QED 0.27
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1ccc(C)c(F)c1
InChIKey: MUAVWIODZOEOSO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 447.47, ALogP 3.67, HBA 7, HBD 2, PSA 104.29, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(CCCCC2CCCC2)cc1)C1C2CCC(N2)C1NCc1ccc2ccccc2c1
InChIKey: JRBAERUWXKCAOZ-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 516.75, ALogP 6.18, HBA 4, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): CC(C)Cn1cc(NC(=O)Nc2ccc(F)cc2Cl)c2ccccc2c1=O
InChIKey: KGDUYQXQQPBDML-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 387.84, ALogP 5.09, HBA 3, HBD 2, PSA 63.13, QED 0.65
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: VLQBDXBACOHPCE-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 543.61, ALogP 4.11, HBA 5, HBD 2, PSA 72.88, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: ZGZVXBDBBVOAMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 345.36, ALogP 5.02, HBA 5, HBD 1, PSA 81.2, QED 0.41
Compound (SMILES): Cc1cccc(CSc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c1
InChIKey: PTNSQSVAPXXLEQ-XWXWGSFUSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 482.54, ALogP -0.15, HBA 12, HBD 4, PSA 188.7, QED 0.33
Compound (SMILES): Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1c(O)cccc12
InChIKey: XRVJKVPGFCGDFZ-ZDUSSCGKSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 335.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 374.44, ALogP 4.13, HBA 4, HBD 4, PSA 99.34, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCCC2)c1
InChIKey: IXZBVAOGQKMSCW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 556.71, ALogP 5.88, HBA 8, HBD 2, PSA 82.2, QED 0.32
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(-c2ccccc2F)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: ZPRNBLSUBUSDIJ-HNNXBMFYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 431.49, ALogP 2.18, HBA 5, HBD 2, PSA 130.12, QED 0.66
Compound (SMILES): [O-][S+](Cc1csc(Cl)n1)C(c1ccccc1)c1ccccc1
InChIKey: AKVJDHOJAURDMF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 347.89, ALogP 4.83, HBA 3, HBD 0, PSA 35.95, QED 0.62
Compound (SMILES): OC(COc1ccccc1-c1cnc[nH]1)c1ccccc1
InChIKey: HNWVMPMXPALDLT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 280.33, ALogP 3.19, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc3sccn3c2CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: LFTLJKWKJWXAPZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 416.38, ALogP 6.01, HBA 4, HBD 1, PSA 29.33, QED 0.39
Compound (SMILES): N#CN1CC[C@@H](N2CCCN(c3cccc(N4CCOCC4)c3)S2(=O)=O)C1
InChIKey: KQVJIZOTYSEVMC-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.5, ALogP 0.84, HBA 6, HBD 0, PSA 80.12, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)Cc1c[nH]c2ccccc12
InChIKey: BCTGKMRKPMARQI-AJRHKZAXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1500.73
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cc[n+]([O-])cc1
InChIKey: NRNMMFGWKVKXSA-VZUCSPMQSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 299.24, ALogP 1.7, HBA 6, HBD 2, PSA 134.33, QED 0.22
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)cnnc1C
InChIKey: WTTAMIBXPRNVCC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 331.38, ALogP 5, HBA 5, HBD 0, PSA 61.04, QED 0.53
Compound (SMILES): CCCN(CC)[C@H](c1ccccn1)[C@@H](c1ccccn1)N(CC)CCC
InChIKey: QEOUREZPAIWERV-FGZHOGPDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 354.54, ALogP 4.72, HBA 4, HBD 0, PSA 32.26, QED 0.58
Compound (SMILES): CCCCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: TVLUISYLQJEAGO-NDEPHWFRSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human N-terminal His6-tagged/SUMO-fused SIRT2 (38 to 356 residues) expressed in Escherichia coli BL21 assessed as reduction in deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 6 mins by UV-HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 554.8, ALogP 6.7, HBA 4, HBD 4, PSA 91.49, QED 0.11
Compound (SMILES): N#Cc1c(Cl)cccc1COc1ccc(-c2nnco2)cc1
InChIKey: HJOHAUCZPLKYSW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.73, ALogP 3.84, HBA 5, HBD 0, PSA 71.94, QED 0.73
Compound (SMILES): O=C(Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CCCC1
InChIKey: YRYHREVRGLXBSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.59, ALogP 6.7, HBA 4, HBD 2, PSA 70.67, QED 0.29
Compound (SMILES): O=C(N1CCCC[C@@H]1Cc1ccccc1)n1cc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nn1
InChIKey: QFWGNUHJRKVYAB-RUZDIDTESA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6WQJ1
Assay: Inhibition of mouse DAGL-alpha expressed in HEK293T cell membranes pre-incubated for 20 mins before PNP-butyrate substrate addition and measured after 30 mins by surrogate substrate assay
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 488.54, ALogP 4.91, HBA 5, HBD 1, PSA 71.25, QED 0.43
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCNC(=O)OCc1ccccc1
InChIKey: IJSHVJXGHLYOSD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.56, ALogP 3.23, HBA 8, HBD 3, PSA 146.16, QED 0.28
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCN4C(=O)CC(c5c[nH]c6ccc(OC)cc56)C4=O)C3)c2c1
InChIKey: CLIHRGFJCAPYEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 528.65, ALogP 5.17, HBA 5, HBD 2, PSA 90.66, QED 0.23
Compound (SMILES): Cc1ccc(-c2nc(NCc3cccc(/C=C/C(=O)NO)c3)cc3c2[nH]c2ccccc23)cc1
InChIKey: OTYRNPNVFNEIMA-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 448.53, ALogP 5.82, HBA 4, HBD 4, PSA 90.04, QED 0.15
Compound (SMILES): Cc1c(-c2nsc(=O)o2)c(=O)oc2cc3occ(-c4cccs4)c3cc12
InChIKey: AKPUSLZUBBGMMZ-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human immunoproteasome beta 5i subunit using Suc-LLVY-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 120 mins by fluorescence based assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.41, ALogP 4.65, HBA 8, HBD 0, PSA 86.45, QED 0.41
Compound (SMILES): CC(C#N)(Nc1ccccc1)c1ccccc1OCc1ccccc1
InChIKey: JPJJDPVBFLTXJP-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 328.42, ALogP 5.12, HBA 3, HBD 1, PSA 45.05, QED 0.68
Compound (SMILES): Cc1nnc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc2c1C
InChIKey: XULUJYUVCVOHBY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization incubated with EC20 ACh for 140 secs and subsequent EC80 Ach addition further incubated for 120 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 402.29, ALogP 3.57, HBA 5, HBD 1, PSA 71.01, QED 0.68
Compound (SMILES): Cc1cc(=O)n2cc(-c3ccc(Cl)cc3)nc2n1C1CCCCC1
InChIKey: JASHNGKBCWHXAO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 341.84, ALogP 4.63, HBA 4, HBD 0, PSA 39.3, QED 0.68
Compound (SMILES): CCOC(=O)/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: GDHIRLVANLHBTN-ONEGZZNKSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 253.21, ALogP 1.58, HBA 6, HBD 2, PSA 109.9, QED 0.28
Compound (SMILES): Br.c1ccc(-c2ccc(C3CN4CCCCC4CO3)cc2)cc1
InChIKey: PWXHGRPEASKDIF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat liver microsomes assessed as reduction in [3H]FPP conversion to squalene preincubated for 10 mins followed by [3H]FPP addition and measured after 10 mins by scintillation counting method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 293.41, ALogP 4.28, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1
InChIKey: GJCZYPVNSMSOLT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.41, ALogP 1.82, HBA 6, HBD 0, PSA 58.44, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cn2)cn1
InChIKey: QLKZFMMKSCFPSU-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 296.33, ALogP 0.77, HBA 6, HBD 1, PSA 86.84, QED 0.85
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: YVYRTECTGBSHBB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.43, ALogP 4.2, HBA 5, HBD 1, PSA 70.59, QED 0.52
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: GTQTUABHRCWVLL-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 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 500.93, ALogP 3.85, HBA 7, HBD 0, PSA 78.89, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(N)=O)[C@@H](C)O
InChIKey: MTXMQRBALCJJQI-HOSQKLOYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1761.97
Compound (SMILES): COc1cc(Cl)cc2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n(C)c12
InChIKey: PSODJMSNWQUOCO-LLVKDONJSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 386.84, ALogP 4.03, HBA 4, HBD 2, PSA 80.56, QED 0.69
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]c3n2)c1
InChIKey: CGYUQNOPKJQHHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 3709 nM (pChEMBL 5.429999828338623)
Descriptors: MW 472.55, ALogP 3.65, HBA 7, HBD 2, PSA 95.61, QED 0.44
Compound (SMILES): COc1ccc(C(=O)c2cn(CC[N+]3(C)CCOCC3)c3ccccc23)c2ccccc12.[I-]
InChIKey: YIYIXHYBGUTHMA-UHFFFAOYSA-M
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 4083 nM (pChEMBL 5.389999866485596)
Descriptors: MW 429.54, ALogP 4.51, HBA 4, HBD 0, PSA 40.46, QED 0.33
Compound (SMILES): COc1ccc(C2(c3ccsc3)CC(O)=C(Sc3ccccc3Cl)C(=O)N2)cc1
InChIKey: MTLBGNNVWKKIGS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 443.98, ALogP 5.74, HBA 5, HBD 2, PSA 58.56, QED 0.53
Compound (SMILES): CCc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1
InChIKey: ZFFIORRGSFMLCD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of His-tagged DUSP1 catalytic domain (152 to 323 residues) (unknown origin) using DiFMUP as substrate incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 415.52, ALogP 5.49, HBA 4, HBD 2, PSA 67.16, QED 0.43
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)n(-c3ccccc3)n2)cc1C
InChIKey: NOTFJSIATRPNAH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 3 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 519.63, ALogP 6.01, HBA 7, HBD 2, PSA 101.38, QED 0.26
Compound (SMILES): CCC(C(=O)O)c1ccc2cc(OC)ccc2c1
InChIKey: LSDAHSHHKKHOKE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 10 mins followed by protein addition by fluorometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 244.29, ALogP 3.43, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VHFGOWWAWAKKBK-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 610.5, ALogP 7.71, HBA 4, HBD 2, PSA 102.83, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: QLYLWUHZTOECNX-ROUUACIJSA-N
Target: Cytochrome P450 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A0T9WNE5
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 by UV-visible scanning spectrophotometric analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 1.48, HBA 4, HBD 4, PSA 98.66, QED 0.67
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: VHHZGQFQCJBRHX-XKGNXMRFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1591.77
Compound (SMILES): N#Cc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1
InChIKey: GMCHQGJUBIJICJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 transfected in mouse LTK cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.47, ALogP 5.24, HBA 6, HBD 1, PSA 87.38, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1
InChIKey: WADUBPFJLJLQRX-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 333.39, ALogP 4.18, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)CCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: QSCMRHWTZUTLMY-AUMFHBCVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 773.11, ALogP 9.92, HBA 5, HBD 3, PSA 121.8, QED 0.11
Compound (SMILES): Nc1nc2c(ncn2CCSCCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+]
InChIKey: DCAONKYEVWYYGR-UHFFFAOYSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by Hanes-plot based method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.28, ALogP -0.39, HBA 7, HBD 4, PSA 147.12, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1cc(O)cc2ccccc12
InChIKey: IQTARAUXHXVSJF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Non-competitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 292.29, ALogP 3.47, HBA 3, HBD 2, PSA 74.6, QED 0.72
Compound (SMILES): CCCCCc1ccc(C#Cc2ccc(C(=O)N3C[C@H](O)C[C@H]3C(=O)NO)cc2)cc1
InChIKey: HMXFQXRHTFBPFX-PKTZIBPZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.51, ALogP 2.9, HBA 4, HBD 3, PSA 89.87, QED 0.29
Compound (SMILES): CC(C)c1ccc(NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: LEABSMDYTQSHFG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.51, ALogP 6.43, HBA 3, HBD 2, PSA 50.09, QED 0.4
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCNCC4)ncnc32)CC1
InChIKey: VSUZXSNUTNZFNS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as inhibition of CL264-induced NFkappaB activation by measuring reduction in SEAP level after overnight incubation using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 358.49, ALogP 0.26, HBA 8, HBD 1, PSA 65.35, QED 0.79
Compound (SMILES): CC(C)(CN)C(=O)N1N=CCC1c1ccccc1
InChIKey: GAJFODMYMGJOEB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 245.33, ALogP 1.93, HBA 3, HBD 1, PSA 58.69, QED 0.88
Compound (SMILES): COc1cc2ncnc(C3CCN(C(=O)c4ccc(C#N)cc4)CC3)c2cc1OC
InChIKey: ITLLTWJMSPQEIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 402.45, ALogP 3.54, HBA 6, HBD 0, PSA 88.34, QED 0.66
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)(C)C
InChIKey: JOFQASHOJZNENS-RRUVMKMCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 903.13, ALogP 4.89, HBA 12, HBD 6, PSA 232.41, QED 0.05
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1ccc2c(cnn2C(CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)c1Cl
InChIKey: MSVOUBGNBLQNER-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 572.03, ALogP 7.52, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1
InChIKey: KLQLQDLJJUAEGT-ZBFHGGJFSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA (63 to 669 residues) preincubated for 15 mins using 50 mM glutamine as substrate by resorufin dye based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.49, ALogP 2.35, HBA 9, HBD 2, PSA 105.16, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCSC(=S)NCc4cccnc4)cc3)ncc2F)c1
InChIKey: FOZVGJGZSIKXCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 589.72, ALogP 6.2, HBA 9, HBD 4, PSA 113.09, QED 0.08
Compound (SMILES): O=C(CN1CCOCC1)Nc1n[nH]c2ncccc12
InChIKey: RVWMNZMCXBRAGC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.29, ALogP 0.23, HBA 5, HBD 2, PSA 83.14, QED 0.83
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(F)cc2)CC1
InChIKey: UKNIOGPEKIQXSP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.52, ALogP 3.44, HBA 5, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cn3)[C@](O)(CO)C2)c(Cl)c1
InChIKey: GZYAXDICQLQUQT-DOTOQJQBSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 mins followed by agonist addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.36, ALogP 0.83, HBA 8, HBD 2, PSA 148.66, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: FAKCHYWGGQYZON-NXFFRCNUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2602.03
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(-c2noc(CC3CN4CCC3CC4)n2)cc1
InChIKey: XVNOJFBNGBQBSZ-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes at -60 mV holding potential treated for 12 secs followed by compound washout for 181 secs by whole cell two electrode voltage-clamp assay relative to ACh
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.35, ALogP 2.62, HBA 4, HBD 0, PSA 42.16, QED 0.86
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3scnc3c2)c(C(N)=O)c1N
InChIKey: PDZAPYOZOLWESW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 315.4, ALogP 2.6, HBA 6, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3[nH]ccc23)cc1
InChIKey: LSKXAMXACGFFQM-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.44, ALogP 4.27, HBA 2, HBD 2, PSA 61.96, QED 0.75
Compound (SMILES): O=C1N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@H]1Cc1ccc(I)cc1
InChIKey: INQVGMHGJMKPNU-HOTGVXAUSA-N
Target: Cytochrome P450 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A0T9WNE5
Assay: Binding affinity to Mycobacterium tuberculosis CYP121 expressed in Escherichia coli HMS174 (DE3) by UV-visible scanning spectrophotometric analysis
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 546.15, ALogP 2.66, HBA 2, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC[S+](C)[O-]
InChIKey: WLLMHLXFTTYNGV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.65, ALogP 5.3, HBA 6, HBD 1, PSA 89.9, QED 0.4
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2ccsc21
InChIKey: AZUJPLYROIGROJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 330.41, ALogP 2.11, HBA 6, HBD 0, PSA 53.23, QED 0.7
Compound (SMILES): COc1cc(-c2ccc(C#N)cc2)ccc1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: PUMHDEZGCLMKIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.46, ALogP 5.38, HBA 7, HBD 2, PSA 106.65, QED 0.43
Compound (SMILES): C[C@@](CCN1Cc2cc(C#CC#CC3CN(CCO)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: PCBKVWPRZYCNFU-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.53, ALogP -0.75, HBA 8, HBD 3, PSA 132.18, QED 0.28
Compound (SMILES): COc1ccc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1-c1cccc(Cl)c1
InChIKey: FBTRICRHVSRWNM-QHCPKHFHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.92, ALogP 5.28, HBA 3, HBD 3, PSA 74.35, QED 0.35
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(Sc3nc4cccnc4[nH]3)o2)S1
InChIKey: YYCCAZLENMIDJZ-TWGQIWQCSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 344.38, ALogP 3.03, HBA 7, HBD 2, PSA 100.88, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WJZTVMWNNYMNIG-LRCIRQGOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2710.13
Compound (SMILES): COc1ccc(-c2ccc(OCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)nc1NS(=O)(=O)c1ccccc1
InChIKey: VTYSZPOYLWZVMF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 691.66, ALogP 6.63, HBA 9, HBD 1, PSA 117.34, QED 0.16
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: ZIRYFZSFXJIJAJ-SVGOQGNESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2615
Compound (SMILES): CC(C)=CC(=O)NC1CC(=O)NC1=O
InChIKey: RSHQAELIOFFTCL-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 196.21, ALogP -0.52, HBA 3, HBD 2, PSA 75.27, QED 0.46