lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: YFMOKOLWGKJNCJ-GQAFWLFKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1665.93
Compound (SMILES): Cn1cccc(C(=O)Nc2ccccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O
InChIKey: ANNJNWZZQUDRNW-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.46, ALogP 3.96, HBA 5, HBD 1, PSA 63.57, QED 0.65
Compound (SMILES): COc1ccc(C2=NN(C3CN(C(=O)CN4C(=O)CC5(CCCC5)CC4=O)C3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: ZZLCRCARUBASNA-FCHUYYIVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 548.64, ALogP 2.75, HBA 7, HBD 0, PSA 108.82, QED 0.4
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1Cl
InChIKey: YDUTWTRWMHAIAE-HXUWFJFHSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydrolysis activity using UDP-glucose substrate and ADP Alexa633 tracer incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 470.31, ALogP 4.29, HBA 4, HBD 2, PSA 99.6, QED 0.58
Compound (SMILES): COc1cc(O)c(Cl)c(C)c1-c1cc(O)c(Cl)c2cc3c(c(O)c12)C(=O)c1c(cc(O)c(Cl)c1O)C3(C)C
InChIKey: WZBDIEKMWIHJLF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length C-terminal His-tagged PARP1 expressed in Sf9 insect cells preincubated for 15 mins followed by NAD+ addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 575.83, ALogP 7.18, HBA 7, HBD 5, PSA 127.45, QED 0.17
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3nonc3c2)c(C(N)=O)c1N
InChIKey: KDNJFMNUKJXHLX-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.32, ALogP 1.52, HBA 7, HBD 2, PSA 125.85, QED 0.74
Compound (SMILES): Nc1ccc(S(=O)(=O)NNC(=O)c2ccccc2F)cc1
InChIKey: OSKHIKFWIXCOSA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 309.32, ALogP 1.03, HBA 4, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2nc(C)c3ccccc3n2)c2ccc(Cl)cc12
InChIKey: CVZODOAACNRJNH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.9, ALogP 4.36, HBA 6, HBD 1, PSA 77.24, QED 0.38
Compound (SMILES): COc1ccc2cc(C(=O)NC3CCCNC3=O)cnc2c1
InChIKey: OJIRFFVQOSTKKE-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 299.33, ALogP 1.25, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cl)=N/Nc2ccccc2)cc1
InChIKey: GPSWNOYIICWKDE-UYRXBGFRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 227.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 352.8, ALogP 1.94, HBA 5, HBD 3, PSA 113.65, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)C(C)C
InChIKey: QHHOZUGFJADDHS-HQKOZNOPSA-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 1473.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: QTXLFKRTZFLTEN-IEEWMQNTSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4452.91
Compound (SMILES): CCS(=O)(=O)c1cc(C(C)(C)C)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: SEZOHCYWVSTBRC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.58, ALogP 3.13, HBA 6, HBD 1, PSA 94.3, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: BYFXBAYJVVPGMZ-QIINHYKWSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3736.37
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: HNUBBEAILIGAPO-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 673.64, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): O=C(c1ccc(-c2ccccc2C(F)(F)F)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: LQJVMWHXBLGUFS-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 548.01, ALogP 5.71, HBA 5, HBD 1, PSA 57.95, QED 0.43
Compound (SMILES): C#CC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: YSMBBAKJHNAZTO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 431.52, ALogP 3.62, HBA 7, HBD 1, PSA 86.27, QED 0.5
Compound (SMILES): CS(=O)(=O)C(C(=O)NCCNS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: UBEPGZOPXGVAFH-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase derived from human HT1080 cell conditioned media using PED-A1 as substrate incubated for 20 mins and measured every 20 secs for 10 mins by FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.58, ALogP 0.96, HBA 7, HBD 3, PSA 148.32, QED 0.42
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4ccc(F)c(F)c4)c3=O)cc2F)c1Cl
InChIKey: GEEFSFHBRBICRL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 536.9, ALogP 6.08, HBA 6, HBD 2, PSA 99.24, QED 0.28
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)cc3)C(C)C2)cc1
InChIKey: HXJGPTHZZPIRKV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 384.48, ALogP 2.93, HBA 5, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: BLUNEUACTCCZOM-UHYPIYNZSA-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 suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 4479.35
Compound (SMILES): Cc1ccccc1Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: ZSFBVXWOBMEZGM-DMEFTLKTSA-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 468.52, ALogP -0.29, HBA 12, HBD 4, PSA 188.7, QED 0.37
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](C)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](C)C(N)=O
InChIKey: GJHFOBKXQNDJKE-QKMPNFGVSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2560.98
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cnsn2)c1
InChIKey: QRUBVQFSWDEVLX-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 441.46, ALogP 3.99, HBA 7, HBD 1, PSA 91.14, QED 0.64
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: PHBWEBASHGNHMO-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(NCCNc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: BUYLTKNZNYDIFG-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by amplex red staining-based horseradish peroxidase/glutamate oxidase coupled assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.61, ALogP 3.28, HBA 10, HBD 4, PSA 133.82, QED 0.23
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)n(Cc3ccccc3)n2)c1
InChIKey: PCALMCUVCORSKQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 341.41, ALogP 4.67, HBA 4, HBD 0, PSA 39.94, QED 0.53
Compound (SMILES): O=S(=O)(Cc1cccc(Cl)c1)Nc1nnc(Cl)cc1O
InChIKey: NAIURGMPMYMMCG-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 334.18, ALogP 2.43, HBA 5, HBD 2, PSA 92.18, QED 0.9
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: HFIZLMHAIAWSRP-YVKVUSPHSA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 689.93, ALogP 8.69, HBA 5, HBD 3, PSA 130, QED 0.14
Compound (SMILES): Cc1cc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)O)cc4)N=C3C3CC3)s2)c(C(F)(F)F)cc1C
InChIKey: BOFPSWBVJMVDJI-BKUYFWCQSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.54, ALogP 6.95, HBA 4, HBD 1, PSA 69.97, QED 0.38
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: NZIPRWTWQIPLQC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.41, ALogP 5.58, HBA 4, HBD 1, PSA 48.71, QED 0.53
Compound (SMILES): CC1C(=O)S/C(=C\c2cc(OC(C)c3cnc(Cl)nc3)c(O)c(F)c2Br)C1=O
InChIKey: VSKHHYKZPWNVHT-QCDXTXTGSA-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 487.73, ALogP 4.7, HBA 7, HBD 1, PSA 89.38, QED 0.38
Compound (SMILES): O=C(O)CC1CC(=O)N1
InChIKey: PFYZSIGLKDYGAG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 isolated from human HEL cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 129.11, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: MALQRGBAZGGXQY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 398.43, ALogP 2.21, HBA 10, HBD 2, PSA 124.4, QED 0.49
Compound (SMILES): O=C1N(c2cccnc2C(F)(F)F)CC2(CCN(CCc3ccccc3F)CC2)OC12CC2
InChIKey: QNSPFRSAEHVDGL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human alpha1A adrenoreceptor expressed in enriched membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 463.48, ALogP 4.21, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)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](C)C(N)=O
InChIKey: PXCZRXAREXYOEJ-NLDMYWBISA-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 2559.99
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)CCSC[C@@H](C(=O)N[C@@H](Cc3ccc(OCCN)cc3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)cc1OC
InChIKey: OEMPDYFWKPJMJQ-NPANKQMKSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1655.86
Compound (SMILES): COC(=O)CCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: GVTXSDKXXNSRQQ-GHTZIAJQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 105.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 493.97, ALogP 2.15, HBA 6, HBD 2, PSA 135.87, QED 0.43
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)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(N)=O)cc1
InChIKey: QCYOTTQOKKADTP-UBCKJTCDSA-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 1676.92
Compound (SMILES): Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
InChIKey: VNBZTBMYEVMUKC-IFHUHSRSSA-N
Target: Serine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A8L1
Assay: Inhibition of C-terminal His10-tagged Escherichia coli B ER2560 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leuconostoc mesenteroides hexokinase/glucose 6-Phosphate dehydrogenase coupled UV-visible spectrophotometry
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 509.5, ALogP -2.61, HBA 14, HBD 6, PSA 238.03, QED 0.18
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3C[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: GZGHQRONRSZICC-AHJMXLRTSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells by IFN reporter gene assay
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 676.55, ALogP 2.25, HBA 18, HBD 4, PSA 228.76, QED 0.18
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(N(C)C(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: VFMPXDRPKKENKS-ICSBZGNSSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 662.6, ALogP 3.95, HBA 7, HBD 3, PSA 147.81, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)sc2/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: KITDCJJRCSJOEE-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase1 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 511.6, ALogP 4.33, HBA 9, HBD 1, PSA 91.38, QED 0.42
Compound (SMILES): C#CCOC(=O)NCCCC(=O)NCCc1ccccc1
InChIKey: JCLGQDMWEUWAGJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 288.35, ALogP 1.48, HBA 3, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): CN(C)CCC(C)(C)Nc1nc(-c2ccnc(F)c2)nc2cnccc12
InChIKey: FRLQLTXVVWDXLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 354.43, ALogP 3.37, HBA 6, HBD 1, PSA 66.83, QED 0.68
Compound (SMILES): COc1cc2nc(SCC(=O)Nc3ccc(C#N)cc3)nc(Nc3c(C)cc(/C=C/C#N)cc3C)c2cc1OC
InChIKey: GIFXBYKFZXYXAH-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 His-tagged reverse transcriptase p66/p51 expressed in Escherichia coli JM109 using poly(rA)/oligo(dT)16 as template/primer incubated for 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 550.64, ALogP 6.15, HBA 9, HBD 2, PSA 132.95, QED 0.14
Compound (SMILES): O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1C1CC1
InChIKey: IHVAMMVRATWGQU-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 473.91, ALogP 4.23, HBA 5, HBD 1, PSA 88.6, QED 0.56
Compound (SMILES): N#Cc1cccc(N/C(=N\O)c2nonc2SCCNC(=O)CS(N)(=O)=O)c1
InChIKey: AQQBARGZMCCGSE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 425.45, ALogP -0.31, HBA 10, HBD 4, PSA 196.59, QED 0.11
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c(=O)c43)c2)[nH]1)C(C)C
InChIKey: VCNQDOJNXLKFHI-KHRUDTEUSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 866.92, ALogP 6.86, HBA 10, HBD 4, PSA 204.85, QED 0.08
Compound (SMILES): N#C/N=C(\Nc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: ODXHHHKQTKZZSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 436.52, ALogP 4.7, HBA 5, HBD 3, PSA 105.02, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(S(C)(=O)=O)cc3F)nn2)CC1
InChIKey: CVEMLMNUOQKFMX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells after 24 hrs by steady-glo luciferase assay
Measurement: EC50 = 12.43 nM (pChEMBL 7.909999847412109)
Descriptors: MW 453.5, ALogP 1.5, HBA 8, HBD 0, PSA 114.7, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCN4CCN(C)CC4)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: LSQUYRAAQZRGAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 (866 to end residues) GEEPLYWSFPAKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting based radiometric assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 549.74, ALogP 4.26, HBA 9, HBD 1, PSA 68.59, QED 0.42
Compound (SMILES): COc1cc2nc(Nc3ccc(C#N)cc3)nc(Nc3c(Cl)cc(/C=C/C#N)cc3Cl)c2cc1OC
InChIKey: QHUTWTQVWQWDHJ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 His-tagged reverse transcriptase p66/p51 expressed in Escherichia coli JM109 using poly(rA)/oligo(dT)16 as template/primer incubated for 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 517.38, ALogP 6.85, HBA 8, HBD 2, PSA 115.88, QED 0.26
Compound (SMILES): CCc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C
InChIKey: WCTBFLLLNSMNGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 337.39, ALogP 2.94, HBA 8, HBD 2, PSA 121.67, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)SC(=S)N1CCCN=C21
InChIKey: UZLFDAINHMGSAJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CC(C)CNC(=O)n1c(=O)oc2cc(C3CCCCN3C)ccc21
InChIKey: IEBBXSHBMXHIFX-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 2.97, HBA 5, HBD 1, PSA 67.48, QED 0.94
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccsc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccsc1
InChIKey: ASFLKWULLZKMDY-KKWITKANSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 122.3 nM (pChEMBL 6.909999847412109)
Descriptors: MW 945.23, ALogP 11.39, HBA 10, HBD 2, PSA 124.6, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccccn1)C(=O)C(F)(F)F
InChIKey: SERHLDSVLDEQAJ-DALQOBCZSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 659.11, ALogP 4.53, HBA 6, HBD 2, PSA 117.7, QED 0.3
Compound (SMILES): CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc2c1CCCC2
InChIKey: QMWQZIAVDPRWMJ-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells assessed as activation of SEAP incubated for 24 hrs by quanti-blue SEAP assay
Measurement: EC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 367.54, ALogP 2.75, HBA 5, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cccnc1=O)S(=O)(=O)c1ccc(N)cc1
InChIKey: RXWUNGBMUUAUEM-BJKOFHAPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 126.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 527.65, ALogP 1.26, HBA 8, HBD 3, PSA 147.62, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: DMRQUFXHBQDCCT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 563.4, ALogP 5.6, HBA 5, HBD 5, PSA 145.08, QED 0.18
Compound (SMILES): COc1cccc(C(=O)NCCNC(=O)[C@H](CC(=O)NC(C)(C)C)NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: QNZCYUOLMJTGKR-NRFANRHFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 518.64, ALogP 1.5, HBA 6, HBD 4, PSA 142.7, QED 0.33
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cc(C(=O)O)cc([N+](=O)[O-])c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: MUERTXQUUVQXJH-GQUPQBGVSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 462.41, ALogP 0.28, HBA 9, HBD 5, PSA 188.69, QED 0.28
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCCc2ccccc2)CC1
InChIKey: ZACHENUWPPGTNT-HKBQPEDESA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 556.7, ALogP 5.12, HBA 5, HBD 1, PSA 84.94, QED 0.3
Compound (SMILES): CCc1ccc2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: BUHJLSMTUCQODW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.55, ALogP 3.89, HBA 7, HBD 1, PSA 76.31, QED 0.67
Compound (SMILES): C1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1ccc2ccccc2c1
InChIKey: MFOCWHQSENVFHX-HKOYGPOVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 367.49, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCSCC3)n2)cc1
InChIKey: XWMBNHQWCOHJQH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 484.67, ALogP 4.33, HBA 8, HBD 2, PSA 65.97, QED 0.52
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)c3cn[nH]c(=O)c23)c1
InChIKey: VFVLUXBYMUKJIJ-DLBZAZTESA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide22 substrate phosphorylation incubated for 90 mins
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 389.46, ALogP 2.92, HBA 7, HBD 4, PSA 132.51, QED 0.54
Compound (SMILES): COc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1
InChIKey: TUZKSBDENMZZCL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 251.29, ALogP 3.15, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): Clc1ccc(Cl)c(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)c1
InChIKey: LGFWKNIHLXALSA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 398.3, ALogP 4.61, HBA 4, HBD 1, PSA 49.74, QED 0.55
Compound (SMILES): COC(=O)[C@H]1CC[C@H]([C@H](O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: PJZVULFUQSLZMW-KJHHTXRZSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 340.42, ALogP 3.18, HBA 5, HBD 1, PSA 64.35, QED 0.87
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=CO.O=CO
InChIKey: NLEISIFRPLFMAU-LVRFNQGOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 581.76, ALogP 3.33, HBA 5, HBD 4, PSA 116.56, QED 0.28
Compound (SMILES): O=C1OC2(CCN(CCc3ccccc3)CC2)CN1c1ccccc1
InChIKey: QMZYZVGBMAHPDU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.44, ALogP 3.72, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(O)CC[C@H](NC(=O)NC[C@@H](NC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: UKWMEQZENRUSPF-WDEREUQCSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts in presence of N-acetylaspartylglutamate by Amplex red glutamic acid dependent fluorescence-based NAALADase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.24, ALogP 0.09, HBA 5, HBD 6, PSA 182.13, QED 0.24
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cncnc3)c(O)cc2Br)Sc2ncccc21
InChIKey: HUTQZPIIGCPVTQ-ZWSORDCHSA-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 442.29, ALogP 4.25, HBA 7, HBD 1, PSA 85.2, QED 0.61
Compound (SMILES): O=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ccc(C(F)(F)F)cc1)CC2)N1CCCCC1
InChIKey: ZYAKNHQYFXTTHK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 496.58, ALogP 5.21, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1Cc1ccccc1
InChIKey: YWKPZAOKSXGNMZ-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate after 2 hrs by ADP-Glo assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 441.47, ALogP 3.59, HBA 7, HBD 1, PSA 92.59, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(N(CC)CC)cc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GIVANBDIGIBKKJ-AJWFRBGYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1069.33
Compound (SMILES): O=C(/C=C/c1ccc(OCCCN2CCCCC2)cc1)c1ccc(OCCCN2CCCCC2)cc1O
InChIKey: RIRAPRAROZJFMT-LFIBNONCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 506.69, ALogP 5.8, HBA 6, HBD 1, PSA 62.24, QED 0.21
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)CC1
InChIKey: FGTHNUULFNFGSV-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 519.61, ALogP 4.67, HBA 7, HBD 2, PSA 105.04, QED 0.35
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIKey: FYWBTFOBNBCAFJ-UPMZEJQHSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 648.57, ALogP 3.61, HBA 7, HBD 4, PSA 156.6, QED 0.24
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/O)s1
InChIKey: IFDUAATUGGFNHG-LZYBPNLTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 341.37, ALogP 0.2, HBA 8, HBD 3, PSA 147.63, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: UGAZBKDHJMJEOM-YISQVQOGSA-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 = 313 nM (pChEMBL 6.5)
Descriptors: MW 2314.72
Compound (SMILES): CCN1CCN(Cc2ccc(Sc3nc4ccccc4[nH]3)o2)CC1
InChIKey: YQILVKSAQIOGQC-UHFFFAOYSA-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 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 342.47, ALogP 3.44, HBA 5, HBD 1, PSA 48.3, QED 0.77