lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(NC(=O)OCC#Cc2cc(F)c(OCc3nnc(S[C@H]4C=CCCC4)n3-c3cccnc3)cc2F)CC1
InChIKey: YBCFFJLDKVTSPF-DEOSSOPVSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 594.69, ALogP 4.89, HBA 9, HBD 1, PSA 94.4, QED 0.29
Compound (SMILES): C/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccc(F)cc2)s1
InChIKey: WTADIQRMZYZDMU-FBMGVBCBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells using fluorogenic MCA-AVLQSGFR-Lys (Dnp)-Lys-NH2 substrate preincubated for 10 mins followed by substrate addition measured for 3.5 mins by FRET assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 315.37, ALogP 3.28, HBA 5, HBD 0, PSA 39.41, QED 0.74
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)c3ccc(C(=O)N4CCOc5ccc(-c6ccc(N)nc6)cc5C4)c(C)c3F)[C@H](OC)C2)C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: KNCBLPFPBXCIEU-LYZNWPPVSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1864.28
Compound (SMILES): CC[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: YSOVTDFGNDCQKR-JTQLQIEISA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 258.32, ALogP 2.7, HBA 5, HBD 1, PSA 68.18, QED 0.92
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)nc3)oc3ncnc(NC4CCCC4)c23)c1
InChIKey: ZXDDKCBHUZLWEJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 523.64, ALogP 5.18, HBA 8, HBD 2, PSA 99.42, QED 0.32
Compound (SMILES): CCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: FQRNHVWJUMYDQS-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 606.96, ALogP 4.99, HBA 8, HBD 2, PSA 134.13, QED 0.26
Compound (SMILES): Cc1ccc(F)c(OCC(=O)Nc2cc(C(=O)N3CCCC3)cn(C)c2=O)c1
InChIKey: MCKPXZZAGIWZED-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 387.41, ALogP 2.09, HBA 5, HBD 1, PSA 80.64, QED 0.85
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)Cc1ccccc1
InChIKey: ARKNTOQUIDLSKU-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.6, ALogP 2.84, HBA 8, HBD 3, PSA 146.16, QED 0.25
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccc[nH]1
InChIKey: IZMRXALOYFLDAJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 232.31, ALogP 2.5, HBA 2, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)n2)cc1
InChIKey: FDRLYZZGXSWYBM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 166.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 474.96, ALogP 2.77, HBA 9, HBD 1, PSA 119.73, QED 0.46
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)c2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)C(C)(C)C)cc1
InChIKey: YHUFANNJMJXJCH-PUBPVMGHSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1003.24
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5cc(OC)c(OC)c(OC)c5)cc4)ccc3[nH]1)CC2
InChIKey: YEALKOZVNJWOFQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 621.69, ALogP 6.33, HBA 7, HBD 2, PSA 111.35, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCON=C(N)N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: KJBAFWBHDMSCQY-ODKJCKIQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human NTSR1 transfected in HEK293 cells assessed as inhibition constant incubated for 60 mins in the presence of [Leu3H]NT(8-13) by radioligand competition binding assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 790.96, ALogP -0.91, HBA 11, HBD 10, PSA 319.91, QED 0.03
Compound (SMILES): CO[C@@]1(c2cc(C)cc(-n3nc(-c4cnn(C)c4)c4cnc(NC(N)=O)cc43)n2)CCOC1
InChIKey: SXVDLZBWXAYZHZ-QFIPXVFZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to His-tagged human recombinant TYK2 JH2 (556 to 871 residues) incubated for 10 hrs by microplate reader based analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.49, ALogP 2.28, HBA 9, HBD 2, PSA 135, QED 0.48
Compound (SMILES): Oc1ccc(-c2ccc3c(c2)OCCO3)cc1O
InChIKey: UGVAUHOYNQUOKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins with compound followed by substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 244.25, ALogP 2.54, HBA 4, HBD 2, PSA 58.92, QED 0.76
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3CCNCC3)c2)cc(C(F)(F)F)n1
InChIKey: HAUDFIFEGDNKJX-LBPRGKRZSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 409.42, ALogP 1.39, HBA 7, HBD 1, PSA 79.18, QED 0.82
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)Nc1nc2ccc(-c3nnn[nH]3)cc2s1
InChIKey: IXCBSWHILYAWAS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) using ALLOP as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 387.81, ALogP 3.48, HBA 7, HBD 4, PSA 128.71, QED 0.4
Compound (SMILES): Oc1cc(OCc2ccc(Cl)c(Cl)c2)ccc1CNc1ccccc1
InChIKey: ZGFNCEKYJBWOKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 374.27, ALogP 5.89, HBA 3, HBD 2, PSA 41.49, QED 0.57
Compound (SMILES): Cc1ncc(Cn2cc(CCNC(=O)c3ccc(Cl)cc3)nn2)c(N)n1
InChIKey: WIBCJNYXAFAZLY-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate addition in presence of thiamine pyrophosphate by microplate reader analysis
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 371.83, ALogP 1.63, HBA 7, HBD 2, PSA 111.61, QED 0.68
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2cc(O)ccc21
InChIKey: PEXWIZTZRMJZDN-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.3, ALogP 1.82, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(C#CC3CC3)cc(/C=C/C(=O)O)c2)cc1
InChIKey: QXRIACHAFKTTSX-ZHACJKMWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.43, ALogP 3.78, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc3sccc23)s1
InChIKey: VCXLVZYVYPJAMH-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.47, ALogP 4.38, HBA 7, HBD 1, PSA 77, QED 0.57
Compound (SMILES): COCC(C)(C)Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C
InChIKey: AJNGBNMGXLKUDH-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 369.47, ALogP 2.31, HBA 8, HBD 3, PSA 102.91, QED 0.56
Compound (SMILES): CC(CCc1ccccc1)Nc1nc(NCCCNC(=S)NCCC(=O)O)nc(Nc2ccccc2Cl)n1
InChIKey: ZSNXHNPKIVOIMA-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 26970 nM (pChEMBL 4.570000171661377)
Descriptors: MW 557.12, ALogP 4.44, HBA 8, HBD 6, PSA 136.12, QED 0.12
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCOc4ccccc43)cc2)[C@H]1NC(C)=O
InChIKey: ZQCWNEOIFXFCAY-HNPKZYAISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 507.63, ALogP 4.17, HBA 6, HBD 3, PSA 100.13, QED 0.44
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)n1
InChIKey: DQIOQHHMRDIBKU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 320.33, ALogP 0.27, HBA 6, HBD 2, PSA 117.68, QED 0.66
Compound (SMILES): O=C1CO[C@]2(CC[C@@](F)(C(=O)NCc3ccc(Cl)cc3Cl)c3cccnc32)CN1
InChIKey: UOXJWWUOUUSMJH-UXHICEINSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pharmacological Assay: 1. Wash each well with 80 microL of assay buffer (20 mM HEPES, 1×HBSS, pH 7.4 adjusted with NaOH) three times and leave 20 microL using plate washer, ELx-405 Select CW (BIO-TEK).2. Add 20 microL of assay buffer containing 2.5 mM probenecid, 0.5 microM Fluo-4-AM (Molecular Probes) and 0.1% Pluronic F-127 to each well.3. Incubate the plate at 37° C. in 5% CO2 for 1 h.4. Wash each well with 80 microL of assay buffer (see below) three times and leave 20 microL using plate washer, ELx-405 Select CW (BIO-TEK).5. Test compounds were prepared at 100× the test concentration in DMSO by serial dilution with Biomek-FX liquid handling instrument. 33× diluted compound solutions in assay buffer were prepared in intermediate compound plate with Biomek-NX liquid handling instrument. A further 3× dilution occurred in below steps 6 and 7.6. Add 20 microL of 33× diluted compound solutions into each well and leave the plate for 10 min under the dark at room temperature.7. Measure activity by FDSS as follows:Set the assay plate on the stacker of FDSS.Start the detection of fluorescence intensity at 540 nm by 480 nm exicitation.After 30 seconds, add 20 microL of assay buffer containing 240 microM BzATP (final concentration 80 microM).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 438.29, ALogP 3.01, HBA 4, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(C#N)c2)C[C@@H]1F
InChIKey: WQKOPPHLBQIUAG-RBUKOAKNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 250.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.47, ALogP 2.82, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): O=C(CSc1nc2ncc(C3CC3)nc2c(=O)n1CCc1ccccc1)Nc1nccs1
InChIKey: JXSOZEUAYVOGKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.58, ALogP 3.49, HBA 9, HBD 1, PSA 102.66, QED 0.31
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccccc2C)s1
InChIKey: HBKQKGRFWBJNJV-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.41, ALogP 3.48, HBA 6, HBD 1, PSA 77, QED 0.79
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc3[nH]ccc3c(=O)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: DMZDVHIZQNJIKD-JOGWJQRPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC/MS analysis
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 527.69, ALogP 4.25, HBA 7, HBD 3, PSA 125.14, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)o1
InChIKey: XLJWNBSBKCEPPG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat liver homogenates sigma 1 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 302.35, ALogP 2.69, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1OCC1CCCCC1
InChIKey: HELGBAFBVFSPJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.53, ALogP 5.34, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: VQMJAXSLFJIPAT-MURBELKFSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to his sumo tagged N-terminal WDR5 (23 to 483 residues) (unknown origin) incubated for 3 hrs by HTRF binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 970.14, ALogP -5.16, HBA 15, HBD 15, PSA 402.53, QED 0.03
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCCN3CCN(C)CC3)CC2)n1
InChIKey: COUPTKGLLKMMGC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 647.82, ALogP 2.99, HBA 12, HBD 0, PSA 78.26, QED 0.34
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NC(=O)c4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: PQWWHNZAZANFOZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 505.36, ALogP 4.12, HBA 5, HBD 1, PSA 67.35, QED 0.51
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: UQSCDUAKLHSOEA-PISNEZEASA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Inhibition of [125I]-VEGF-A165 binding to NPR1 (unknown origin) transfected in HUVECs incubated for 2 hrs by plate reader analysis
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 585.66, ALogP 2.83, HBA 8, HBD 6, PSA 194.32, QED 0.07
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cn[nH]c5)cc4n3)cc2)CC1
InChIKey: KRSHVDTUQJJALN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 384.49, ALogP 4.57, HBA 5, HBD 2, PSA 69.73, QED 0.54
Compound (SMILES): CC(C)CN[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JFKLCPCUECHESR-AEFKHOGKSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of 15N-labeled NSD2 (953 to 1240 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H3K36 as substrate incubated for 60 mins by Alphascreen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 437.5, ALogP -0.78, HBA 11, HBD 6, PSA 194.66, QED 0.27
Compound (SMILES): COc1ccccc1NC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: LWGWDDBDFJAOLC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 298.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 465.24, ALogP 3.87, HBA 7, HBD 4, PSA 133.9, QED 0.19
Compound (SMILES): COC(=O)[C@H](C)[C@H]1CC[C@@](C)(CCC2=C(C)C(OC)CCC2(C)C)OO1
InChIKey: WWXLYMRTSCNFQX-PLKNEFISSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.51, ALogP 4.6, HBA 5, HBD 0, PSA 53.99, QED 0.39
Compound (SMILES): Oc1ccc(C#CCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIKey: QVURZGAXWRWTCW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.41, ALogP 3.84, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)NCc1cccc(B(O)O)c1
InChIKey: HAUWDWPKCJZHJU-NRFANRHFSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20s immunoproteasome beta-1i subunit
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 506.37
Compound (SMILES): CCNc1cc(F)cc(-c2n[nH]c3ncc(-c4cccc(S(C)(=O)=O)c4)cc23)c1
InChIKey: ZKYMOKHIJUNTSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 410.47, ALogP 4.27, HBA 5, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): COc1cc2c(C(=O)N3CCC(c4ccc(F)cc4F)CC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: OFARCOHYALTIIF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.6, ALogP 5.37, HBA 6, HBD 0, PSA 64.01, QED 0.32
Compound (SMILES): Cl.Cl.NC[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: KQTVDEOSKNCLFA-VRVQOZLGSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 4048 nM (pChEMBL 5.389999866485596)
Descriptors: MW 363.45, ALogP 2.41, HBA 6, HBD 3, PSA 92.4, QED 0.62
Compound (SMILES): C[C@H](Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C)C(F)(F)F
InChIKey: NGWISBUPEZCJCM-GWCFXTLKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 379.39, ALogP 2.84, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccccc2OC(F)(F)F)CC1
InChIKey: SMQPNHQJKKSXPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 8275 nM (pChEMBL 5.079999923706055)
Descriptors: MW 523.52, ALogP 4.67, HBA 5, HBD 2, PSA 90.56, QED 0.38
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCNCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: OEBXHCFQSFNNLB-KSVNGYGVSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP -1.1, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): COc1ccc2c(c1)OCC(C(=O)Nc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)=C2
InChIKey: HGLQKZHORDECOX-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Protac activity at CRBN/CK1alpha (unknown origin) transfected in HEK293T cells incubated for 24 hrs by flow cytometry analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.45, ALogP 1.87, HBA 6, HBD 2, PSA 114.04, QED 0.69
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2cccc(F)c2Cl)CC1
InChIKey: KOQCWERCYVNNMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 8907 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.95, ALogP 4.57, HBA 4, HBD 2, PSA 81.33, QED 0.43
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)Nc4ccccc4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: AEVRBKJISMCSQQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 6.8, HBA 4, HBD 1, PSA 59.81, QED 0.32
Compound (SMILES): O=C1NCc2ccc(-c3cccc(NC(=O)[C@H]4CCCN(C(=O)c5cc(N6CCCCC6)ccn5)C4)c3)cc21
InChIKey: PDLLEDXSXVUKMQ-DEOSSOPVSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.64, ALogP 4.47, HBA 5, HBD 2, PSA 94.64, QED 0.51
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=O)NC2=O)c(O)c1
InChIKey: IPUAAMOPTISHEC-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.25, ALogP -0.49, HBA 5, HBD 4, PSA 121.52, QED 0.42
Compound (SMILES): OC1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1
InChIKey: LLLRTMHIPPFYSX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 484.4, ALogP 4.97, HBA 7, HBD 3, PSA 86.2, QED 0.44
Compound (SMILES): COCC(=O)Nc1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: XNOXAQGDBLICQV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 281.32, ALogP 2.81, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCCN(CCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: HENPCYMBYQIFRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.54, ALogP 5.73, HBA 3, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: BBDIXZOHZUWSDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 406.48, ALogP 4.62, HBA 5, HBD 2, PSA 76.49, QED 0.38
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Br
InChIKey: YSDPMNWDZMLLLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: ULK1 inhibition assay: Gamma-32P assays to measure ULK1 kinase activity were performed as previously described. Briefly, Flag ULK1 was transfected into HEK293T cells and 20 hours later treated as indicated. The immmunoprecipitate was washed in IP buffer 3 times, and washed in kinase buffer (25 mM MOPS, pH 7.5, 1 mM EGTA, 0.1 mM Na3VO4, 15 mM MgCl2,). Hot and cold ATP were added at a 100 μM final concentration. As substrates, GST or the recombinant protein GST-Atg101 purified from E. coli were used at 1 μg for each reaction. Reactions were boiled, run out on SDS page gel. The gel was dried, and imaged using PhosphoImager software. For cold assays to asses ULK1, Flag ULK1 which was transiently overexpressed and immunoprecipited from HEK293T cells. Reactions were then run out on SDS page gel, transferred to PVDF membrane and blotted for total levelsFluorescence MicroscopyVps34flox/flox MEFs were reconstituted with Flag-VPS34 and either p40FX or GFP-DFCP1. 48 hours post infection with adenovirus expressing Cre recombinase (MOI of 100), cells were plated on glass coverslips at a density of 3×105 cells per well in 6-well tissue culture plates. 18 h later, cells were fixed in 4% PFA in PBS for 10 minutes and permeabilized in 0.2% Triton in PBS for 10 minutes. The following primary antibodies were used: mouse anti-Myc epitope and LC3B XP antibody (2276 and 3868 respectively, Cell Signaling Technologies). Secondary antibodies were anti-rabbit Alexa488 and anti-mouse Alexa594 (Molecular Probes, 1:1000. Cells were then fixed and counter stained with DAPI. Coverslips were mounted in FluoromountG (SouthernBiothech). Images were acquired on a Zeiss Axioplan2 epifluorescence microscope coupled to the Openlab software. Confocal images of mitotracker were taken on Zeiss LSM 710 laser scanning confocal microscope. 10 random fields per condition were acquired using the 100× objective and representative images shown. Glass coverslips were mounted directly on plate with FluoromountG and images taken on Zeiss Axioplan2 epifluorescence microscope.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 549.45, ALogP 3.48, HBA 9, HBD 3, PSA 117.71, QED 0.39
Compound (SMILES): Cc1csc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)n1
InChIKey: RNRLOPAHHKHRGG-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Human O-GlcNAcase enzyme inhibition assay: 5 μl of the appropriate concentration of a solution of inhibitor in McIlvaine's Buffer (pH 6.5) in 2% DMSO (for a dose response curve calculation) is added into each well of a 384-well plate (Greiner, 781900). Then, 20 nM of His-Tagged hOGA and 10 μM of FL-GlcNAc (Fluorescein mono-beta-D-(2-deoxy-2-N-acetyl) glucopyranoside; Marker Gene Technologies Inc, M1485) were added to the 384-well plate for a final volume of 20 μl. After incubation for 60 min at room temperature, the reaction was terminated by the addition of 10 μL of stop buffer (200 mM glycine, pH 10.75). The level of fluorescence (λexc 485 nm; (λemm 520 nm) was read on a PHERAstar machine. The amount of fluorescence measured was plotted against the concentration of inhibitor to produce a sigmoidal dose response curve to calculate an IC50. All individual data was corrected by subtraction of the background (Thiamet 3 uM=100% inhibition) whilst 0.5% DMSO was considered as the control value (no inhibition).
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 331.44, ALogP 3.06, HBA 6, HBD 0, PSA 37.83, QED 0.86
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: WLJITGAGZLIWOY-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 370.48, ALogP 3.49, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)N[C@H]3CCN(C)C3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: QEVYAPKJBMOYGR-PGRDOPGGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 496.64, ALogP 2.92, HBA 7, HBD 3, PSA 120.08, QED 0.48
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCO4)C(C)C)ncnc2[nH]1
InChIKey: DVKLXYXMGYYPLI-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 443.53, ALogP 2.68, HBA 7, HBD 3, PSA 126.07, QED 0.53
Compound (SMILES): Cc1nn(C)cc1-c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)ncnc2[nH]1
InChIKey: VILWAZRPFRUPAE-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 36799 nM (pChEMBL 4.429999828338623)
Descriptors: MW 464.6, ALogP 4.2, HBA 7, HBD 2, PSA 105.56, QED 0.46
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)ncnc2[nH]1
InChIKey: SRSXSDDZUYKSCU-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 441.56, ALogP 3.24, HBA 6, HBD 3, PSA 116.84, QED 0.54
Compound (SMILES): Cn1ncc(-c2cc3c(N[C@@H](c4ccc5c(n4)OCCO5)C(C)(C)C)ncnc3[nH]2)c1C#N
InChIKey: YUIKWGNWDHJBJA-IBGZPJMESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings were made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents were measured in whole-cell configuration at room temperature. The internal solution for hNaV1.5 is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. To investigate any use-dependence, an 8-pulse voltage protocol is applied at a frequency of 3 Hz. Inhibition is compared at pulse 1 and pulse 8. Any difference in the potency of a compound at P8 versus P1 would be typical of use-dependent block. IC50 values or % inhibition at the top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.5, ALogP 3.6, HBA 9, HBD 2, PSA 126.56, QED 0.49
Compound (SMILES): CNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: UZPCBHYJXPREOY-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 381.44, ALogP 2.9, HBA 6, HBD 3, PSA 101.16, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2cc3c(N[C@@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)c1
InChIKey: BPNVAIFYCKUWBG-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 6735 nM (pChEMBL 5.170000076293945)
Descriptors: MW 503.63, ALogP 4.51, HBA 6, HBD 3, PSA 116.84, QED 0.36
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: LDPYAKYDXGPUOB-QFIPXVFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 493.59, ALogP 2.84, HBA 8, HBD 3, PSA 148.65, QED 0.36
Compound (SMILES): Cc1nn(C)cc1-c1cc2c(N[C@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)ncnc2[nH]1
InChIKey: VILWAZRPFRUPAE-QFIPXVFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 464.6, ALogP 4.2, HBA 7, HBD 2, PSA 105.56, QED 0.46
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)N[C@@H]3CCN(C)C3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: QEVYAPKJBMOYGR-XMSQKQJNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings are made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents are measured in whole-cell configuration at room temperature. The internal solution for hERG is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. IC50 values or % of inhibition at top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.64, ALogP 2.92, HBA 7, HBD 3, PSA 120.08, QED 0.48
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C)c3)cc12)c1ccc2c(c1)S(=O)(=O)NCC2
InChIKey: QVUKXGBFXJCECS-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 451.56, ALogP 3, HBA 7, HBD 3, PSA 117.59, QED 0.43
Compound (SMILES): COc1ccc([C@H](Cc2nnn[nH]2)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: DMABAHOUGOIDPW-ZDUSSCGKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings were made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents were measured in whole-cell configuration at room temperature. The internal solution for hNaV1.5 is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. To investigate any use-dependence, an 8-pulse voltage protocol is applied at a frequency of 3 Hz. Inhibition is compared at pulse 1 and pulse 8. Any difference in the potency of a compound at P8 versus P1 would be typical of use-dependent block. IC50 values or % inhibition at the top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.37, ALogP 1.19, HBA 7, HBD 3, PSA 134.36, QED 0.47
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: VWSLKHOHFKBICN-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 395.46, ALogP 3.29, HBA 6, HBD 3, PSA 101.16, QED 0.59