lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)NC2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: FQGGWZQMIIXNJF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 512.98, ALogP 4.66, HBA 7, HBD 4, PSA 108.04, QED 0.34
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: LYXIOTQYDYQDCB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 610.04, ALogP 6.43, HBA 6, HBD 2, PSA 97.62, QED 0.26
Compound (SMILES): COc1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: SYFLFCXAJNSJDI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 442.53, ALogP 3.42, HBA 8, HBD 2, PSA 97.95, QED 0.38
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
InChIKey: HCSKCYFFHLJNOD-AWYDNWMNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 607.73, ALogP 5.17, HBA 8, HBD 0, PSA 90.52, QED 0.27
Compound (SMILES): O=C(O)c1cn(C2CCCCC2)c2nc(Oc3cccc4ccccc34)nc(Nc3ccc(N4CCOCC4)cc3)c12
InChIKey: HNDBVZUMLVHSAK-UHFFFAOYSA-N
Target: Secretin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47872
Assay: Positive allosteric modulation of SCTR (unknown origin) overexpressed in CHO cells assessed as potentiation of SCT-induced cAMP production by measuring secretin EC50 at 100 uM incubated for 20 mins by Lance cAMP assay
Measurement: EC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 563.66, ALogP 7.16, HBA 8, HBD 2, PSA 101.74, QED 0.22
Compound (SMILES): CCN(CCO)CCCC(C)Nc1cnc(C(=O)Nc2cc(C)cc3cccnc23)cn1
InChIKey: OABBIJYYEHSJIO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.56, ALogP 3.48, HBA 7, HBD 3, PSA 103.27, QED 0.42
Compound (SMILES): CSc1ccc(CNC(=O)[C@H]2CCCN(c3ncnc4nn(-c5ccc(C(F)(F)F)cc5)cc34)C2)cc1
InChIKey: DBSWYQCSXRNOMX-SFHVURJKSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 526.59, ALogP 5.09, HBA 7, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3cccc(Cl)c3)cc1)CC2.[Br-]
InChIKey: FYYIMDBLXSOZEO-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 512.03, ALogP 5.66, HBA 3, HBD 0, PSA 42.65, QED 0.32
Compound (SMILES): O=C(Nc1cccc2ncn(C(CN3CCOCC3)c3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: HELTVZJUHWOVEV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.42, ALogP 4.58, HBA 7, HBD 2, PSA 96.69, QED 0.37
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(C)s2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZCZSJYUQIMCWOG-FCSANXPSSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 817.01, ALogP 7.24, HBA 12, HBD 0, PSA 114.46, QED 0.09
Compound (SMILES): COCCOc1cc(Cl)cc(-c2c3c(nn2C)[C@H](C)N(C(=O)c2cccc(OC)c2Cl)CC3)c1
InChIKey: FWFIMVBFKQUPFQ-HNNXBMFYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-arachidonoylglycerol as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by mass spectrometer analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.41, ALogP 5.19, HBA 6, HBD 0, PSA 65.82, QED 0.41
Compound (SMILES): Cc1cccc(-c2ccc3c(CCNS(=O)(=O)N(C)C)cn(CC(C)C)c3c2)c1
InChIKey: JFRWOXNEORMEFJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 413.59, ALogP 4.21, HBA 3, HBD 1, PSA 54.34, QED 0.6
Compound (SMILES): O=C1NC(NC2CCCCC2(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DCJOTKUJWJFCSP-GHXNOFRVSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3cc(O)c(O)c(O)c3c(=O)[nH]2)cc1
InChIKey: QCGCPUWKHZIQSQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.35, ALogP 3, HBA 5, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): CNC(=O)c1cccc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)c1
InChIKey: HUHXZOJQCSLFEU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.43, ALogP 2.53, HBA 7, HBD 2, PSA 106.1, QED 0.7
Compound (SMILES): COc1ccc(COC(=O)N2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: NLSDSLMVLQCDGX-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 427.5, ALogP 4.45, HBA 5, HBD 1, PSA 85.3, QED 0.7
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2OC(F)(F)F)=C1C
InChIKey: VYXYRDQIAOQQAX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 497.9, ALogP 5.22, HBA 5, HBD 0, PSA 65.07, QED 0.47
Compound (SMILES): O=C(O)c1nccn1CCc1ccc(-c2ccc3ccccc3c2)cc1
InChIKey: FKYCVLWUXVEXTK-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.4, ALogP 4.64, HBA 3, HBD 1, PSA 55.12, QED 0.57
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1ccc3cnccc3n1)C2
InChIKey: URAFNYQNWRZIOG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 609.15, ALogP 4.81, HBA 7, HBD 1, PSA 110.72, QED 0.23
Compound (SMILES): COc1cc2c(C(=O)N3CCC(C)(C)CC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: GWRNOEYHTADORV-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 463.58, ALogP 4.34, HBA 6, HBD 0, PSA 64.01, QED 0.56
Compound (SMILES): C=C(F)C(=O)N1CC[C@H](n2ncc3c(N4CC(N(C)CC)C4)nc4c(F)c(-c5c(C)c(C)cc6[nH]ncc56)c(Cl)cc4c32)C[C@H]1CC#N
InChIKey: LHEGKPALLAFJCN-YADHBBJMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) by measuring exchange of bodipy-GDP for GppNHp incubated for 2 hrs
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 672.18, ALogP 6.61, HBA 8, HBD 1, PSA 109.97, QED 0.19
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCn2cc(CNC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nn2)cc1Cl
InChIKey: BDCLPKHHHVNQKQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 623.15, ALogP 5.65, HBA 9, HBD 3, PSA 144.4, QED 0.19
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6ccccc6[nH]5)c(C(F)(F)F)c4)n3)cc2nn1C
InChIKey: RAKIFLSQZDQCOI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 528.54, ALogP 6.75, HBA 7, HBD 2, PSA 87.55, QED 0.26
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2cc(C(F)(F)F)ccc2F)CC1
InChIKey: CCMUJIWAGVVGIC-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 = 8608 nM (pChEMBL 5.070000171661377)
Descriptors: MW 525.51, ALogP 4.93, HBA 4, HBD 2, PSA 81.33, QED 0.36
Compound (SMILES): COC(=O)[C@@H](N)CCNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UGMFITXTVCKADG-GPNFVODBSA-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 474.48, ALogP -1.96, HBA 13, HBD 5, PSA 205.66, QED 0.24
Compound (SMILES): C=CC(=O)NC1CCN(c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: WRTYWBPPISVEMI-PGRDOPGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 6506 nM (pChEMBL 5.190000057220459)
Descriptors: MW 478.6, ALogP 3.9, HBA 7, HBD 2, PSA 99.69, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c(-c1cccc3ccccc13)n2C
InChIKey: HQKOXVDUAHSOBU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodoMLT from human MT1 receptor expressed in mouse NIH3T3 cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.47, ALogP 4.69, HBA 3, HBD 1, PSA 43.26, QED 0.55
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCCN(C)C)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: KGSWYPARUDIKEK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 5417 nM (pChEMBL 5.269999980926514)
Descriptors: MW 449.56, ALogP 4.84, HBA 5, HBD 1, PSA 63.05, QED 0.4
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)cc2)COC1
InChIKey: VPEDGTIAOONCJZ-GASCZTMLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 451.49, ALogP 4.34, HBA 7, HBD 3, PSA 94.32, QED 0.58
Compound (SMILES): CCOCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1ccccc1
InChIKey: DWMRSQUGHUXVSZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of recombinant p97 (unknown origin) ATPase activity
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 375.43, ALogP 3.48, HBA 4, HBD 2, PSA 76.24, QED 0.49
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cccc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: NGIUEWQDJPVTOK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 332.36, ALogP 2.69, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(CC3CCCCC3)nc(N3CCN(C)CC3)c2)cc1
InChIKey: SHMYSMSWOPTUHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 379.55, ALogP 4.63, HBA 4, HBD 0, PSA 28.6, QED 0.76
Compound (SMILES): CC(C)OC(=O)[C@H](Cc1ncccn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: UMUQEMHROZVOTF-IBGZPJMESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.49, ALogP 3.57, HBA 6, HBD 1, PSA 90.41, QED 0.73
Compound (SMILES): CSc1nccn1-c1ccc(C(=O)O)cc1
InChIKey: ZCICHLBTRTUUKQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Inverse agonist activity at human Nur77 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 234.28, ALogP 2.29, HBA 4, HBD 1, PSA 55.12, QED 0.83
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(Cc3ccccc3Cl)c(=O)c2cc1F
InChIKey: CIWAUQSPOVIWQL-SAPNQHFASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 561.15, ALogP 7.67, HBA 5, HBD 1, PSA 50.16, QED 0.18
Compound (SMILES): C[C@@H]1CC[C@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@@]3(C)OC(=O)C(C)(C)c1ccccn1
InChIKey: GOSXQOBRKSDHDV-ZKEBBBNJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 80537.84 nM (pChEMBL 4.090000152587891)
Descriptors: MW 369.55, ALogP 5.53, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): C[C@@H]1COCCN1c1nc(-n2c(N)nc3c(F)cccc32)nc2c(S(C)(=O)=O)csc12
InChIKey: VQWHFNXHNJCOKJ-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.53, ALogP 2.38, HBA 10, HBD 1, PSA 116.23, QED 0.49
Compound (SMILES): N#Cc1c(O)c(C(=O)CCC(=O)O)nc2cc(Sc3ccccc3)ccc12
InChIKey: OZZIDWFSNBBTLN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human recombinant KDM5B assessed as decarboxylation of [1-14C] alphaKG by measuring 14CO2 release using H3K4me3 as substrate incubated for 1 hr
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.41, ALogP 4.01, HBA 6, HBD 2, PSA 111.28, QED 0.62
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NC(CO)CO)C1
InChIKey: SQQZAWSFVDZLFM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 553.06, ALogP 3.75, HBA 7, HBD 3, PSA 100.49, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3c2CCC3)cc1
InChIKey: JHNZIVCNCYTSMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.36, ALogP 2.11, HBA 5, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(C#N)c(F)c2)cc1
InChIKey: KCPRPGJBCAWJSL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 452.53, ALogP 5.38, HBA 3, HBD 2, PSA 85.91, QED 0.44
Compound (SMILES): Cn1ccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)c4)c3c2=O)n1
InChIKey: GBGWEDVAJIMBAP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.28, ALogP 3.44, HBA 7, HBD 2, PSA 102.04, QED 0.5
Compound (SMILES): Oc1ccc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIKey: RANJHSJVUHMQAF-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 506.52, ALogP 3.38, HBA 9, HBD 3, PSA 117.01, QED 0.31
Compound (SMILES): CCOc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: VDZFJGBNFBEPBN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.44, ALogP 2.96, HBA 7, HBD 1, PSA 98.58, QED 0.59
Compound (SMILES): C=C(c1ccc(OC)cc1)c1cccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
InChIKey: YOMJHQLOIIOABV-IFLJBQAJSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 404.48, ALogP 1.65, HBA 7, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): CCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIKey: WZUXJAUBKKDABN-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 588.97, ALogP 4.91, HBA 8, HBD 2, PSA 134.13, QED 0.27
Compound (SMILES): COc1cccc(C(=O)N2CCc3nc(-c4cccc5[nH]ccc45)nc(N4CCOC[C@H]4C)c3C2)c1
InChIKey: GBMDONIXXAGXAA-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 483.57, ALogP 4.06, HBA 6, HBD 1, PSA 83.58, QED 0.47
Compound (SMILES): C=CCOc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(O)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIKey: FCIXCOAOQBTADC-UQWWERDESA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 504.67, ALogP 6.83, HBA 5, HBD 3, PSA 79.15, QED 0.28
Compound (SMILES): O=C(O)c1c(CN2CCCOCC2)cccc1Nc1c(Cl)cc(-c2nnn[nH]2)cc1Cl
InChIKey: KLFHMJYTZDCTCY-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.33, ALogP 3.84, HBA 7, HBD 3, PSA 116.26, QED 0.51
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3ccccc3)c(=O)c2)nc(N)n1
InChIKey: GROXRDPKODZSRI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 393.45, ALogP 3.78, HBA 6, HBD 1, PSA 97.59, QED 0.57
Compound (SMILES): COc1cc(OC)nc(NCCN(CC2CC2)C(=O)c2nc(C3CC3)oc2-c2cccc(C)c2)n1
InChIKey: YDNOQERODFOXJI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as orexin A-induced intracellular Ca2+ mobilization preincubated for 120 mins followed by orexin A addition by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.57, ALogP 4.3, HBA 8, HBD 1, PSA 102.61, QED 0.44
Compound (SMILES): CN(c1ccnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1)c1cc(C(C)(C)C)n(C)n1
InChIKey: PQGNKFPVNFDEDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.59, ALogP 4.66, HBA 8, HBD 3, PSA 130.64, QED 0.31
Compound (SMILES): COc1nnc(NC(=O)c2ccc(C#N)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: IIMLXEBDVIKBOQ-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 6.698999881744385)
Descriptors: MW 401.84, ALogP 3.39, HBA 8, HBD 1, PSA 110.02, QED 0.65
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncn(C)c3c2)C(=O)N1C
InChIKey: AKTCVLPOZVXXJU-GESOSKEOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 369.47, ALogP 2.39, HBA 6, HBD 1, PSA 71.75, QED 0.79
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)N(Cc1cccc(C)c1)/C(=C/C(C)=O)S2
InChIKey: MUKXHEKVJMXIIP-XYGWBWBKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 452.62, ALogP 6.6, HBA 5, HBD 1, PSA 58.64, QED 0.33
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1Oc1ccc(C2c3c(-c4cccc5[nH]c(=O)oc45)n[nH]c3C(=O)N2CC(C)(F)F)cc1
InChIKey: DBAVSQFQLSABHI-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 600.5, ALogP 6.71, HBA 6, HBD 2, PSA 113.45, QED 0.2
Compound (SMILES): Cc1c(C(=O)N[C@H]2CC3(C2)C[C@H](c2n[nH]c(=O)c4ccccc42)C3)cnn1-c1ccccc1
InChIKey: OVFORXXUUJJTHP-XWXLMPLOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 439.52, ALogP 3.87, HBA 5, HBD 2, PSA 92.67, QED 0.5
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3ccccc3Cl)cc1)CC2.[Br-]
InChIKey: NFRXZIOVKXQHSF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 512.03, ALogP 5.66, HBA 3, HBD 0, PSA 42.65, QED 0.32
Compound (SMILES): Cc1cc(-c2cc(Cl)ncc2OC(F)F)c(C(=O)Nc2nnc(O[C@@H]3COC4(CC4)C3)s2)cn1
InChIKey: QZAUWQQHXFPCRW-NSHDSACASA-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 6.698999881744385)
Descriptors: MW 509.92, ALogP 4.51, HBA 9, HBD 1, PSA 108.35, QED 0.46
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
InChIKey: HXYLCRGEOYJYMM-SBOZNWLOSA-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) using FAM- KTSAVLQSGFRKMEK-TAMRA as substrate pre-incubated for 1 hr with compound followed by substrate addition measured after 30 mins by FRET analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 569.98, ALogP 1.24, HBA 5, HBD 3, PSA 127.92, QED 0.25
Compound (SMILES): CN(c1ncccc1CNc1cccc(-c2nc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: QPQVHWVHICSFLT-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3cccc(Cl)c3Cl)nc2N)cc1
InChIKey: LEPQFOWWRYZSFI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 496.36, ALogP 3.92, HBA 7, HBD 4, PSA 140.95, QED 0.3
Compound (SMILES): CN(C)[C@H](CNC(=O)[C@@H]1C[C@]1(C)c1ccccc1)Cc1ccc(O)cc1
InChIKey: OHCSLZBJYLQKQX-RCZSKKKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 352.48, ALogP 2.96, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): [2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc3c(c2)CCO3)c2ccc(OC)cc12)C(=O)O
InChIKey: MMKWEHLTLWLVDJ-RJSZUWSASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.44, ALogP 2.84, HBA 6, HBD 1, PSA 94.83, QED 0.68
Compound (SMILES): COc1ccc2c(-c3cnc(OCc4ccccc4)c(C)c3)ccnc2c1
InChIKey: BXFVJOOTCKPKKS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 356.43, ALogP 5.19, HBA 4, HBD 0, PSA 44.24, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: DFUCDEASTKYHMQ-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 376.9 nM (pChEMBL 6.420000076293945)
Descriptors: MW 539.7, ALogP 3.26, HBA 6, HBD 3, PSA 121.96, QED 0.29
Compound (SMILES): CC(C)(C(=O)N[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1
InChIKey: PWCRFKRDOMVSGS-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.5, ALogP 3.44, HBA 4, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C(C)C)c4c(cnn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: PDYPKAVVKLEPDY-VPYROQPTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 508.63, ALogP 5.19, HBA 8, HBD 2, PSA 92.9, QED 0.28
Compound (SMILES): O=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)CCCN2
InChIKey: IHEQYKWKGWHOOK-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 306.41, ALogP 3.63, HBA 3, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc(Cl)c(F)c2)cc1
InChIKey: JEINKSXCXDJITR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 316.76, ALogP 4.73, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CCc1ccccc1OC[C@@H](O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: MBVZCWDDTQDBJD-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as CRE-SPAP production measured after 5 hrs incubation
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 389.54, ALogP 4.8, HBA 3, HBD 2, PSA 41.49, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2cccc(F)c2)o1
InChIKey: ZFRKHCKKEAQDIB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Agonist activity at human Nur77 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 206.17, ALogP 2.78, HBA 2, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1cc3ccccc3s1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: KFNWTTILRQTRMF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 503.61, ALogP 4.52, HBA 6, HBD 1, PSA 91.72, QED 0.39
Compound (SMILES): CCOc1ncc2cc(-c3ccc4nn5c(c4c3)C(=O)N(C)CC5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: JUDSFQIZCHCZEU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 532.51, ALogP 3.88, HBA 9, HBD 0, PSA 104.37, QED 0.33
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2ccc(Br)cc2)c1C1CC1
InChIKey: ZIOSGTMVWHDBIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 459.37, ALogP 4.5, HBA 5, HBD 1, PSA 64.09, QED 0.53
Compound (SMILES): COc1ccc(C(=O)c2sc3ccccc3c2O)cc1
InChIKey: ULSYXXNNAQVSPZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 20 mins by spectrophotometric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 284.34, ALogP 3.85, HBA 4, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(-c3nc(C)no3)c2)nc1C
InChIKey: SAMIIUPOORSGHS-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 443.49, ALogP 2.75, HBA 9, HBD 2, PSA 136.31, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
InChIKey: UXKBHYXVENSGOL-LUGYEFQQSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Agonist activity at human BB1 in human HEK293T cells assessed as increase in intracellular calcium response and measured for 3 mins by FLIPR calcium 6 assay
Measurement: EC50 = 0.1549 nM (pChEMBL 9.8100004196167)
Descriptors: MW 1103.3
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(Br)cc(/C=C/C(=O)N(C)C)c2)cc1
InChIKey: XPOBYVDJPQDERH-CMDGGOBGSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.3, ALogP 3.79, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc2c(cnn2CC[Se][Se]CCn2ncc3cc([N+](=O)[O-])ccc32)c1
InChIKey: NXELBFRJPDJJSU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs in presence of GDH and NADP by EZMTT assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 538.28
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC1CCN(C)CC1
InChIKey: FVTPRTJSPBRRCH-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.56, ALogP 1.86, HBA 9, HBD 1, PSA 93.22, QED 0.51
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1ccccc1C(F)(F)F
InChIKey: LQZBVXGFXOFUTO-MRXNPFEDSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 483.56, ALogP 4.27, HBA 4, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: PEICIAVUWSXRGP-KXQKXUNCSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 1.87, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCSC(=S)N2CCCCC2)c1
InChIKey: JVSYOGDIPVRFMX-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 408.55, ALogP 3.24, HBA 6, HBD 1, PSA 67.87, QED 0.32
Compound (SMILES): CN1CCC(NC(=O)OCC#Cc2cc(F)c(OCc3nnc(S[C@@H]4C=CCCC4)n3-c3cccnc3)cc2F)CC1
InChIKey: YBCFFJLDKVTSPF-XMMPIXPASA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 594.69, ALogP 4.89, HBA 9, HBD 1, PSA 94.4, QED 0.29
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)CC)c4c(cnn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: BFDVSEGETYYVRJ-GKOSEXJESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 482.59, ALogP 4.64, HBA 8, HBD 2, PSA 92.9, QED 0.33
Compound (SMILES): COc1nnc(NC(=O)c2ccccc2-c2cc(Cl)ncc2OC)s1
InChIKey: DFRFNJAMKJDCBL-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 6.698999881744385)
Descriptors: MW 376.83, ALogP 3.52, HBA 7, HBD 1, PSA 86.23, QED 0.69
Compound (SMILES): OC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cscn3)nn2)[C@H]1O
InChIKey: PUBCIQPVAYGFEN-UVLCOCDESA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin 1 assessed as dissociation constant incubated for 30 mins in presence of TDGA probe by fluorescence polarization assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 493.37, ALogP 2.62, HBA 10, HBD 3, PSA 113.52, QED 0.47
Compound (SMILES): CCCN(C)C(=O)n1c(=O)n(Cc2ccc(Cl)cc2)c2nc([S@](=N)(=O)CC)nc(N)c21
InChIKey: ISXRTUOVPJSVPJ-WJOKGBTCSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 465.97, ALogP 2.61, HBA 9, HBD 2, PSA 139.96, QED 0.54
Compound (SMILES): Cc1ccc2c(-c3ccc(C(=O)O)c(O)c3)cc(C#N)n2n1
InChIKey: OVRDXWKIIUUQMR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO using xanthine as substrate measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 293.28, ALogP 2.59, HBA 5, HBD 2, PSA 98.62, QED 0.76
Compound (SMILES): CC(C)c1nn(CC(=O)NC2CCOCC2)c(=O)c2cc3cc(Cl)ccc3n12
InChIKey: JDOVWXKTBJPWQK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.88, ALogP 2.72, HBA 6, HBD 1, PSA 77.63, QED 0.73
Compound (SMILES): C=CC(=O)N1CCN2Cc3cc(F)c(-c4c(C)cccc4O)c(F)c3OC[C@H]2C1
InChIKey: UIEKASIZRZVGHP-OAHLLOKOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.43, ALogP 3.24, HBA 4, HBD 1, PSA 53.01, QED 0.79
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1csc3ccccc13)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: AEWAKOHDPHDJQK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.61, ALogP 4.52, HBA 6, HBD 1, PSA 91.72, QED 0.39
Compound (SMILES): Nc1nc(-c2cc3ccn(CCC[C@H](COC(F)F)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)ncc1C(F)(F)F
InChIKey: PTLXUDPGUVJXDE-GFCCVEGCSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by incubation with probe for 1.5 hrs by MSD electrochemiluminescent assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 637.46, ALogP 4.8, HBA 9, HBD 3, PSA 140.81, QED 0.21
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(NCCN)nc(C4(c5ccc(Cl)cc5)CCCC4)nc3c2)CC1
InChIKey: QNLFBABAPIXMQM-UHFFFAOYSA-N
Target: DDB1- and CUL4-associated factor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q66K64
Assay: Binding affinity to Avi-tagged DCAF1 (1073 to 1399 residues) (unknown origin) expressed in baculovirus infected in Sf9 insect cells by SPR analysis
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 493.06, ALogP 4.18, HBA 6, HBD 2, PSA 87.38, QED 0.54