lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CC[C@@H](C(=O)NCC(F)(F)F)C1
InChIKey: OJAZQFYFIVPIPW-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 342.33, ALogP 1.31, HBA 5, HBD 2, PSA 77.15, QED 0.88
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@](C)(C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: LKPGUETYCTUNHI-YRLLTAODSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1158.52
Compound (SMILES): CC(NC(=O)c1cccc(CNC2=NCCN2)c1)c1cccc(Cl)c1
InChIKey: ZHGJIKXLESXIHK-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: FPA Binding Assay: FPA Assay protocol adopted from Karatas et al. (J. Med. Chem. 2010, 5179.; J. Amer. Chem. Soc. 2013, 669.): WDR5 (Δ23, residues 24-334), is expressed and purified in sufficient quantities for screening. FITC-MLL peptide (FITC-GSARAEVHLRKS) and 10mer-Thr-FAM (ARTEVHLRKS-(Ahx-Ahx)(Lys-(5-FAM))) were purchased from GeneScript and used without additional purification. FITC-MLL peptide is used at 50 nM, while WDR5 is added at the Ki value of the protein:peptide interaction (WDR5-WIN Ki=2.5 μM). 10mer-Thr-FAM peptide is used at 4 nM, while WDR5 is added at the Ki value of the protein:peptide interaction (WDR5-10mer-Thr Ki=4 nM).Stock compounds are dispensed in barcoded 384-well plates as 30 mM solutions in DMSO. This plate is used as the source plate for the Echo Liquid Handler, which distributes the compounds to the assay plate (black, flat-bottom; Greiner) in a 10-point, 3-fold dilution scheme with a top concentration of 100 μM (5 nM low concentration) in a final volume of 50 μL. Both the top concentration and the dilution scheme can be adjusted to fit the anticipated potency of the compounds.For the FITC-MLL assay, 2.5 μM WDR5 and 50 nM FITC-MLL peptide in assay buffer (1× Phosphate Buffered Saline, pH 6.0, 300 mM NaCl, 0.5 mM TCEP, 0.1% CHAPS) is added to all compound-containing wells and to columns 2, 24 (negative control, 0% inhibition). 2 μL of 50 nM FITC-MLL peptide alone in assay buffer is added to columns 1, 23 (positive control, 100% inhibition). For the 10mer-Thr-FAM assay, a similar addition protocol is performed, using 4 nM WDR5 and 4 nM 10mer-Thr-FAM peptide in assay buffer (1× Phosphate Buffered Saline pH 6.0, 300 mM NaCl, 0.5 mM TCEP, 0.1% CHAPS).The plate is covered, shielded from light, and incubated for 60 min at room temperature, with rocking. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA) or a BioTek Cytation 3 (BioTek, Winooski, Vt., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245.K i=[I]50/([L]50 /K d+[P]0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC-MLL or 10mer-Thr-FAM probe for WDR5. Total fluorescence is also measured, to rule out compounds that are inherently fluorescent or able to act as quenchers in the assay.
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 356.86, ALogP 2.88, HBA 4, HBD 3, PSA 65.52, QED 0.77
Compound (SMILES): OCC1Cc2c(-c3cc(-c4ccccc4)ccn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: QREMQPVDTOTTLU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 534.45, ALogP 7.85, HBA 3, HBD 2, PSA 53.35, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)NCCCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NPZQVMCPAXHQDX-VQLRKIGESA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 651.74
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XRJJOIGTIMVXTI-HLNWOGFUSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1004.16
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2[C@H](c3ccccc3)CCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: XXQPIXFEFKTHCE-XUWBOYEDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 2226.68
Compound (SMILES): CN(C)Cc1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccccc2)cc1
InChIKey: IICUZIJAGBRPKF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.53, ALogP 5.34, HBA 4, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): O=c1ccc(-c2ccccc2)nn1Cc1ccc2ncc(N3CCOCC3)cc2c1
InChIKey: XOVXCWPUJGEGGL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 171.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 398.47, ALogP 3.34, HBA 6, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): CCCN(C(=O)Cc1cccc(OC)c1)C1CCCc2ccc(NS(=O)(=O)c3cc(-c4cccc(C(=O)N(C)C)c4)ccc3OC)cc21
InChIKey: CQKFALOLZLFXNV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 3917 nM (pChEMBL 5.409999847412109)
Descriptors: MW 669.84, ALogP 6.73, HBA 6, HBD 1, PSA 105.25, QED 0.18
Compound (SMILES): COc1ccc(-c2cn3ccc(NCCCn4ccnc4)cc3n2)c(OC)c1
InChIKey: WZANUCFNRYJQCM-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 377.45, ALogP 3.72, HBA 7, HBD 1, PSA 65.61, QED 0.47
Compound (SMILES): Cc1cc(Nc2cc(Cc3ccccc3)nc(NC3CCNCC3)n2)n[nH]1
InChIKey: PYMVIDGHKYXJSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 351.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 363.47, ALogP 3.01, HBA 6, HBD 4, PSA 90.55, QED 0.54
Compound (SMILES): CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(C)CN)C3)c12
InChIKey: IZKNLEYOVITWGM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 434.48, ALogP 3.28, HBA 8, HBD 3, PSA 117.87, QED 0.41
Compound (SMILES): CCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(=O)c(C(=O)N2CCC(c3ncccc3F)C2)c1O
InChIKey: RGFZBDWZHOVVKE-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 516.58, ALogP 3.63, HBA 8, HBD 1, PSA 106.14, QED 0.42
Compound (SMILES): CC(C)CN(Cc1csc(COc2ccc(C(F)(F)F)cc2)n1)C(=O)c1ccc2c(c1)OCO2
InChIKey: HFGQFLPREQEYOZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 492.52, ALogP 5.77, HBA 6, HBD 0, PSA 60.89, QED 0.4
Compound (SMILES): COC(=O)Nc1cc(-c2cc(OC)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: YPICVZJBBZPDDD-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 388.47, ALogP 3.47, HBA 7, HBD 2, PSA 108.59, QED 0.71
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc(Oc3cccc(Cl)c3)cc2)CC1
InChIKey: FKCYWTJMVGOTRD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) by fluorescence based method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 517.95, ALogP 4.55, HBA 7, HBD 0, PSA 119.29, QED 0.35
Compound (SMILES): CCN(C(=O)N[C@@H](C1CCCC(F)(F)C1)C(F)(F)F)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1
InChIKey: ASMFYWPVOKVIDT-SZBOGAFOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 539.55, ALogP 6.25, HBA 5, HBD 1, PSA 71.76, QED 0.36
Compound (SMILES): COc1cccc(C(=O)Nc2cccc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc23)c1
InChIKey: RHMGRPVSNOOTPE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 609.7, ALogP 6.28, HBA 6, HBD 2, PSA 114.04, QED 0.2
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCNC3=O)s2)c1
InChIKey: NFWQGKLIEDRSFG-YDONVPIESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 503.67, ALogP 3.58, HBA 6, HBD 5, PSA 94.29, QED 0.31
Compound (SMILES): c1cc(-c2ccc(-c3ncc(OCC4CCNCC4)nc3-c3ccc(-c4ccncc4)cc3)cc2)ccn1
InChIKey: KWRRXZNQKFBBDV-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.62, ALogP 6.31, HBA 6, HBD 1, PSA 72.82, QED 0.28
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)N(C1CCOCC1)CC(=O)N2C1CC1
InChIKey: CJCYIXVCVCPRDJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human native full length DNA-PK by ADP-Glo assay
Measurement: IC50 = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 420.48, ALogP 2.07, HBA 9, HBD 1, PSA 100.78, QED 0.68
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(-c2ccccc2)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: RNFZQQDVGAXUQC-DWACAAAGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 480.61, ALogP 5.79, HBA 5, HBD 1, PSA 69.04, QED 0.31
Compound (SMILES): N#Cc1ccc(Nc2cnccc2SCCCCCC(=O)[O-])c2ccccc12.[Na+]
InChIKey: KLVPBJCZZIDJND-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 391.5, ALogP 5.59, HBA 5, HBD 2, PSA 86.01, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC1=O
InChIKey: QXPVZJDKFVQDGO-ZQZJLAJUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1319.63
Compound (SMILES): COc1ccc(C(=O)c2cnc(/N=C(\N)Nc3ccc(F)cc3)nc2)c(O)c1
InChIKey: KBTAZIULAJQVKG-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 expressed in HEK293-Blue hTLR4 cells assessed as SEAP expression
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 381.37, ALogP 2.62, HBA 6, HBD 3, PSA 122.72, QED 0.35
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCC(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[nH]c2c1=O
InChIKey: FGROPBOFRPYTSY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF assay
Measurement: IC50 = 277.55 nM (pChEMBL 6.559999942779541)
Descriptors: MW 799.88, ALogP 5.03, HBA 10, HBD 5, PSA 200.8, QED 0.06
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCCCC(F)F)cc2)CC1
InChIKey: MRGNEYRUGWIWBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 464.53, ALogP 4.45, HBA 4, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): N#Cc1ccc(C#CCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: JDCPNWAHHGDUGL-GMDRLUGNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 506.52, ALogP -0.94, HBA 12, HBD 5, PSA 209.66, QED 0.23
Compound (SMILES): O=C1NC(N2CCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: CTXSEYUOXKGIMM-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 285.3, ALogP 1.34, HBA 5, HBD 1, PSA 63.16, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CN(C(=O)C2CC3CCC2C3)C1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: GXVWEDXSRLHBJA-WIJFJTJESA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 614.72, ALogP -0.19, HBA 9, HBD 5, PSA 208.51, QED 0.17
Compound (SMILES): COc1cc2c(Br)cc3c(c2cc1OC)C(=O)NC3=O
InChIKey: UTWLVEDOYHPXDL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.14, ALogP 2.5, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1cc2nc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=O)c2cc1OC
InChIKey: AWAIFPIXHYCSKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 568.68, ALogP 2.56, HBA 9, HBD 2, PSA 142.61, QED 0.21
Compound (SMILES): O=C(CNCc1ccc(F)cc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: ANRMFKGRCSHRTJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.53, ALogP 6.31, HBA 8, HBD 3, PSA 114.2, QED 0.17
Compound (SMILES): Cc1cc2nccnc2cc1Nc1ncc2c(n1)N(C1CCOCC1)CC(=O)N2C
InChIKey: HKPDWFCATRKUBL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human native full length DNA-PK by ADP-Glo assay
Measurement: IC50 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 405.46, ALogP 2.43, HBA 8, HBD 1, PSA 96.37, QED 0.71
Compound (SMILES): O=c1c2ccccc2nc2n1C(c1cncc3[nH]c4ccccc4c13)CC2O
InChIKey: QVDVKNXEMRWWNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 368.4, ALogP 3.45, HBA 5, HBD 2, PSA 83.8, QED 0.47
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2ccc(Cl)c(C#N)c2)cc1OC
InChIKey: ZFDVMRDIRSAKNT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by PatchXpress assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 573.42, ALogP 5.2, HBA 8, HBD 2, PSA 150.45, QED 0.31
Compound (SMILES): CC(=O)OCC1Cc2c(-c3cc(Cl)ccn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: CQJSKAGXVLXHCR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 534.84, ALogP 7.41, HBA 4, HBD 1, PSA 59.42, QED 0.28
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCc3cccc(c3)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NOLFWMRTIVNJFP-WPTGWSDQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 2159.55
Compound (SMILES): C[C@@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)NCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1
InChIKey: CSVVEXGAAAWMNF-QHMXGELZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in HEK293T cells by radioligand competition binding assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1140.18
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC
InChIKey: ZNRSOAIMVVRTJR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 482.5, ALogP 4.44, HBA 10, HBD 2, PSA 128.45, QED 0.31
Compound (SMILES): CO[C@@H]1C2Cc3ccc(cc3)O[C@H]3[C@@H]4[C@H]5C(=O)[C@@]1(C[C@H](O)[C@@]5(C)C=C(C)[C@H]4[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]31)C(=O)N2
InChIKey: DMKNUYDNDOZDIP-DJDDDMAGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 533.71, ALogP 4.34, HBA 5, HBD 2, PSA 84.86, QED 0.41
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccn2)cc1)c1ccccc1
InChIKey: DBSGFTPGMRLXJV-RBQQCVMASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 502.57, ALogP 6, HBA 5, HBD 1, PSA 88.33, QED 0.28
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)C(=O)NCc1ccc(C)cc1
InChIKey: LWKJSVCZZZFWCH-PMACEKPBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 61.56 nM (pChEMBL 7.210000038146973)
Descriptors: MW 538.09, ALogP 1.43, HBA 5, HBD 5, PSA 145.5, QED 0.23
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(OC3CCN(C4CC4)CC3(F)F)cn2)ns1
InChIKey: RGRJMSQKRHACLZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.51, ALogP 4.3, HBA 8, HBD 1, PSA 76.06, QED 0.61
Compound (SMILES): N#CN1CCCC1C(=O)n1ccc2c(-c3cn[nH]c3C(F)(F)F)cccc21
InChIKey: SHHFKIWURWHQHE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.34, ALogP 3.64, HBA 5, HBD 1, PSA 77.71, QED 0.7
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3ncoc3c2)cc1
InChIKey: OBDUJOXIOVHLSM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.02, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): N#Cc1ccc(Oc2cnccc2Sc2ccc(Br)cc2CC(=O)[O-])c2ccccc12.[Na+]
InChIKey: IOLVJGBMSHXKSK-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 491.37, ALogP 6.44, HBA 5, HBD 1, PSA 83.21, QED 0.33
Compound (SMILES): N#Cc1ccc2c(c1)C[C@@H](CO)N[C@H]2c1cc(F)cc(Cl)c1
InChIKey: UOCQJHUNCIRIPU-RDJZCZTQSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.76, ALogP 2.95, HBA 3, HBD 2, PSA 56.05, QED 0.9
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)C2(C)C)C(C)(C)C
InChIKey: RUVGZALICBDNOH-HLNPNVFCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 588.75, ALogP 0.84, HBA 6, HBD 5, PSA 165.81, QED 0.25
Compound (SMILES): Cc1cc(C(C)Oc2cc(C)c(Cl)c(C)c2)c2oc(N3CCOCC3)nc(=O)c2c1
InChIKey: LCXSPLSQRJSUSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.92, ALogP 4.74, HBA 6, HBD 0, PSA 64.8, QED 0.6
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2C(=O)NCc2cccs2)cc1
InChIKey: KXEJKFYQFODDHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.6, ALogP 1.28, HBA 9, HBD 5, PSA 173.5, QED 0.23
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)n3c(=O)c4ccccc4c(=O)n32)cc1
InChIKey: DVIFZOVPSIRJAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 330.35, ALogP 1.73, HBA 6, HBD 1, PSA 93.81, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: PNQUQTRKAUALHW-GLWWFCSCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of GLP-1 receptor (unknown origin) expressed in CHO-K1 cells assessed as increase in cAMP accumulation by time-resolved fluorescence resonance energy transfer immunoassay
Measurement: EC50 = 169.8 pmol/L (pChEMBL 9.770000457763672)
Descriptors: MW 4503.13
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(CN2CCC(CO)CC2)cc1
InChIKey: GBCKWGVZGJBNEH-YDZHTSKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 385.9, ALogP 3.31, HBA 4, HBD 2, PSA 64.93, QED 0.59
Compound (SMILES): O=C(O)C[C@@H]1COc2cc(OCc3ccc4nc(-c5ccc(C(F)(F)F)cc5)cn4c3)ccc21
InChIKey: FDBHYEWJIDFLOA-QGZVFWFLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 (unknown origin) expressed in CHO cells assessed as increase in calcium efflux by Fluo-4AM dye based FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.43, ALogP 5.55, HBA 5, HBD 1, PSA 73.06, QED 0.4
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2cc(C(=O)NO)ccc21
InChIKey: LCPNXPYEBSLZPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 301.73, ALogP 3.01, HBA 4, HBD 2, PSA 67.15, QED 0.56
Compound (SMILES): Cc1cc(-c2ccccc2C#N)cc(C)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: JIDLQZVMUCCJOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.49, ALogP 5.62, HBA 7, HBD 2, PSA 120.64, QED 0.42
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: FFCRKESJGXTNRJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Binding affinity to rat sigma 2 receptor/TMEM97 expressed in rat PC-12 cells assessed as inhibition constant
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@@H]2CCC(=O)N2c2cc(C(F)(F)F)cc(C)n2)c1
InChIKey: NZAUDQVIPYULKJ-INIZCTEOSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 391.39, ALogP 3.88, HBA 3, HBD 0, PSA 53.51, QED 0.8
Compound (SMILES): Cn1ncc2cc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)ccc21
InChIKey: UIIUKFZGSPYJHR-DQEYMECFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 34.43 nM (pChEMBL 7.460000038146973)
Descriptors: MW 640.19, ALogP 1.84, HBA 7, HBD 5, PSA 163.32, QED 0.16
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](C(C)C)C(=O)N2)NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MKXYXLLDTVYISF-UDVWPFKFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to fibrinogen in human SK-OV-3 cells expressing alphavbeta5 integrin receptor
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 2111.49
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCC[C@@H](C(=O)NCC(F)(F)F)C1
InChIKey: YLZUWAQFDDIFRW-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 356.35, ALogP 1.7, HBA 5, HBD 2, PSA 77.15, QED 0.87
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3ccc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)nc3)CC2)cc1
InChIKey: GDJWYKGRNDFWLJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 147.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 523.52, ALogP 4.78, HBA 7, HBD 0, PSA 84.59, QED 0.36
Compound (SMILES): CCCCN1C[C@H](CO)[C@@H](O)[C@H](O)C1
InChIKey: MNMGUPFDAVSAED-OPRDCNLKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as reduction of 4-methylumbelliferone liberation using 4-methylumbelliferyl-beta-glucopyranoside as substrate preincubated with enzyme for 10 mins followed by substrate addition by fluorescence spectrophotometry
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 203.28, ALogP -0.57, HBA 4, HBD 3, PSA 63.93, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: COXVPYKZDDKVRF-IKGGRYGDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.51, ALogP 2.16, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CC1(C)CN(C(=O)[C@H](Cc2ccc(C#N)cc2)NC(=O)Nc2ccc(F)cc2)c2ccccc21
InChIKey: HYUWZRSPJCQRMB-QHCPKHFHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 456.52, ALogP 4.75, HBA 3, HBD 2, PSA 85.23, QED 0.58
Compound (SMILES): O=C(O)c1cc(O)n(-c2ccc(F)cc2)n1
InChIKey: VQWAGFOQLMIMNZ-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 222.18, ALogP 1.42, HBA 4, HBD 2, PSA 75.35, QED 0.81
Compound (SMILES): Cn1ncc2cc(CN3CCC(OCc4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: JCHUVGUKPFGRNQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.45, ALogP 4.77, HBA 4, HBD 0, PSA 30.29, QED 0.61
Compound (SMILES): O=C(NCC(F)(F)F)[C@@H]1COCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: OHTDQJRCKWZLSS-SDHOMARFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 604.63, ALogP 1.91, HBA 6, HBD 3, PSA 126.07, QED 0.46
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)CC2)cc1O
InChIKey: WGQNZZUXYCAEHP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499.47, ALogP 2.24, HBA 6, HBD 3, PSA 136.9, QED 0.53
Compound (SMILES): CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: YLKNCNAEPRSZSL-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 641.6, ALogP 5.19, HBA 8, HBD 2, PSA 111.13, QED 0.29
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1
InChIKey: OQJFCLCDTHFVNB-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1094.03
Compound (SMILES): Cc1nnc(CCCN/C(N)=N/C(=O)NCc2ccccc2)s1.O=C(O)C(F)(F)F
InChIKey: BJZJRMFZFBZAIL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 332.43, ALogP 1.59, HBA 4, HBD 3, PSA 105.29, QED 0.42
Compound (SMILES): CCCCN(CCCC)c1ccc2cc(/C=C/c3cc[n+](C)c4ccccc34)ccc2c1.[I-]
InChIKey: DRLMXPLSCQLHRQ-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Kd = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 423.62, ALogP 7.39, HBA 1, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): CN1C(=O)C2(Nc3cc(Cl)ccc3-c3ccnn32)c2cc(Cl)ccc21
InChIKey: YSKOIFBYCWOXAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine incubated for 30 mins by measuring hydrolysis of substrate by Ellman's method
Measurement: IC50 = 88200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 371.23, ALogP 3.96, HBA 4, HBD 1, PSA 50.16, QED 0.65
Compound (SMILES): OCC1(c2onc(-c3ccc(O)cc3)c2-c2ccccc2)CC1
InChIKey: LWJUZQACDHODTE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ER-alpha ligand binding domain transfected in African green monkey COS-7 cells incubated for overnight by Dual-Glo luciferase assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 307.35, ALogP 3.74, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): CC1(NCC(=O)Nc2ccc(/C=C/C(=O)NO)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: APBRCMWEQMUMHX-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild type SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 570.48, ALogP 4.14, HBA 8, HBD 5, PSA 145.5, QED 0.15
Compound (SMILES): Cc1cc(O[C@H](C)C(=O)NCC(=O)NCC(=O)O)c2c3c(c(=O)oc2c1)CCC3
InChIKey: MCVZDCFVPSXAAF-LLVKDONJSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of full-length human KDM5A expressed in recombinant baculovirus expression system using H3K9me3 peptide as substrate incubated for 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 402.4, ALogP 0.67, HBA 6, HBD 3, PSA 134.94, QED 0.58
Compound (SMILES): CCc1ncc(S(=O)(=O)Nc2cc(-c3ccc4ncc5c(c4c3)C3(CCC3)C(=O)N5C)cnc2OCCCN(C)C)s1
InChIKey: UNETUVMFOUXHNZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of full-length human DNA-PK expressed in baculovirus expression system using p53 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 606.77, ALogP 4.85, HBA 9, HBD 1, PSA 117.62, QED 0.25
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2c1=O
InChIKey: VYXYPHDTLSMUCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 370.34, ALogP 3.27, HBA 6, HBD 0, PSA 91.44, QED 0.39
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(OCCCCC(=O)NO)cc3)nc12
InChIKey: LDVCDHNBOJUNKO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 derived from human HeLa cell nucleus
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 368.39, ALogP 2.18, HBA 6, HBD 3, PSA 119.47, QED 0.32
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(OCc5ccccc5)C4)c23)CC1
InChIKey: LQYGEVNRDAOPRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.57, ALogP 2.84, HBA 6, HBD 2, PSA 103.45, QED 0.49
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(Cl)cc2)c2cc(-c3nc(CN4CCC(C)CC4)cs3)ccc21
InChIKey: ZBZABTNKNXRQLI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 522.12, ALogP 6.99, HBA 5, HBD 2, PSA 62.19, QED 0.28
Compound (SMILES): C=C1/C(=C\C=C(/CCCCCC(C)(C)O)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIKey: SQUUCPJJDWEFCT-WWCFBHCMSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Induction of CYP24A1 (unknown orgin) transcriptional activity trasfected in human MCF7 cells incuabted for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 498.75, ALogP 6.66, HBA 4, HBD 4, PSA 80.92, QED 0.22
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(N4CCCCC4)cc3)c2c1
InChIKey: VFEMRZGFUMBNCU-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 322.36, ALogP 4.18, HBA 4, HBD 1, PSA 66.57, QED 0.78
Compound (SMILES): C[C@@H]1[C@@H](C)C/C=C/[C@H](OCCN2CCOCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: PGYGCYZABAELJU-MQLKBQKUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant His6-tagged human MCL1 (171 to 327 residues) expressed in Escherichia coli and biotinylated Bim BH3 peptide interaction using Biotin-DMRPEIWIAQELRRIGDEFNAYYARR as substrate incubated for 60 mins by TR-FRET analysis
Measurement: Ki = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 712.35, ALogP 5.6, HBA 8, HBD 1, PSA 97.41, QED 0.41
Compound (SMILES): COc1ccc(-c2coc(-c3cc(Cl)ccc3-n3cncn3)n2)cc1OC
InChIKey: XWXQMMNNONAQSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 382.81, ALogP 4.26, HBA 7, HBD 0, PSA 75.2, QED 0.51
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2O)C(=O)Cc2ccsc2)cc1
InChIKey: IEIPYIRNESXHIP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 503.05, ALogP 3.83, HBA 5, HBD 2, PSA 86.71, QED 0.41
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C[C@@H](Cc1ccccc1)C2)c1ccc(F)cc1
InChIKey: QAFIVTCWEUXIBV-XGARDCMYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 339.45, ALogP 4.34, HBA 2, HBD 1, PSA 23.47, QED 0.88