lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)C[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: SOOZDRZESQAIJW-ATIWLJMLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21(DE3) cells using DABCYL-KTSAVLQSGFRKM-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 466.58, ALogP 0.98, HBA 6, HBD 3, PSA 133.91, QED 0.46
Compound (SMILES): Cn1ncc2cc(NC(=O)c3nn(C4CC5(CNC5)C4)c4ccc(-c5cn[nH]c5)cc34)ccc21
InChIKey: HOKZURALCCHQRF-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK level incubated for 30 mins by Western blot analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.52, ALogP 3.49, HBA 7, HBD 3, PSA 105.45, QED 0.39
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@H]3CC[C@H](C(=O)O)[C@H]3C2)c2c(n1)C(F)(F)CC2
InChIKey: LKPVDXUZLLBRDR-OPDFLTKYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-C expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 34.72 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.42, ALogP 2.66, HBA 5, HBD 1, PSA 69.56, QED 0.87
Compound (SMILES): Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(Nc2cncnc2)nn1
InChIKey: QTGZVQJHMCFCHW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production preincubated for 1 hrs followed by nigericin addition measured after 3 hrs by HTRF assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 347.3, ALogP 3.71, HBA 6, HBD 2, PSA 83.82, QED 0.75
Compound (SMILES): Cc1csc2c(NCC(C)N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: JEZXVYXQVVDVLB-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2ccccc21
InChIKey: QUIKXOCTWQDSDV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 2.12, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): c1cncc(Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIKey: QIQVQZUXEFBSKW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibiton of human recombinant CYP17A1 17-alpha hydroxylase activity by measuring 17alpha-hydroxyprogesterone by LC-MS analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 286.34, ALogP 4.16, HBA 4, HBD 1, PSA 42.74, QED 0.61
Compound (SMILES): COc1c(NCc2ccc(OCc3ccc(C(=O)O)cc3)c(CNCCO)c2)cccc1-c1ccccc1
InChIKey: PQTUTQYHRHNIDM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 512.61, ALogP 5.33, HBA 6, HBD 4, PSA 100.05, QED 0.18
Compound (SMILES): CCCOc1nc(N)nc2nc(-c3cc[nH]n3)ccc12
InChIKey: BGBWTNOXSFPSEP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.3, ALogP 1.79, HBA 6, HBD 2, PSA 102.6, QED 0.75
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(S(C)(=O)=O)CC3)CC4)nc2N1C1CCCC1
InChIKey: QKXLHLCDBNXSBT-HSZRJFAPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 5 mins followed by NADPH addition and measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 626.78, ALogP 2.2, HBA 10, HBD 1, PSA 131.52, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2ccc(N(C)C(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: SXRGLVLDPIXKOE-BMSJAHLVSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.39, ALogP 4.03, HBA 3, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(OCC)nn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIKey: TYMBAKGPNMTACT-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 492.48, ALogP 2.51, HBA 12, HBD 3, PSA 161.85, QED 0.31
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1c[nH]c2ccccc12
InChIKey: MKOGVXMQPSONNP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual KI-hSTING-R232 cells assessed as cGAMP-induced IRF luciferase expression incubated for 2 hrs by QUANTI-Luc reagent based luciferase reporter assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 269.28, ALogP 3.95, HBA 1, HBD 3, PSA 56.92, QED 0.65
Compound (SMILES): CNc1ncc2cc(-c3ccccc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: DVQJNPZTPKFTFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of full length NanoLuc fused SIK1 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.85, ALogP 2.89, HBA 6, HBD 2, PSA 85.83, QED 0.66
Compound (SMILES): CC1(C)CCN(Cc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CC1
InChIKey: OMXSAIIASHVTIS-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 444.54, ALogP 2.89, HBA 7, HBD 1, PSA 84.01, QED 0.51
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccc(-c3ccccc3)cc1)cn2C/C=C\CP(=O)(O)O
InChIKey: MEHZPFNZEGNOQM-PLNGDYQASA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of EDA-m7GTP-5-FAM binding to 10-His tagged human eIF4E expressed in Escherichia coli BL21 (DE3) cells incubated for 40 mins under shaking condition by competition fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.43, ALogP 2.04, HBA 5, HBD 4, PSA 138.11, QED 0.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: CEPNGPFJCSKUQN-ZLOTWVQISA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1705.92
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCC4CCNCC4)n3)ccc2C1
InChIKey: ZSDUYEGERXOMIG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 10.42 nM (pChEMBL 7.980000019073486)
Descriptors: MW 506.57, ALogP 3.7, HBA 7, HBD 4, PSA 102.41, QED 0.45
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NCCN3CCN(C)CC3)c3cnn(-c4ccccc4)c3n2)cc1
InChIKey: SMRWLANLINNIFR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 468.61, ALogP 3.63, HBA 6, HBD 1, PSA 66.29, QED 0.45
Compound (SMILES): C=CC(=O)NCc1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: BKTRXKQBQKZJJS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 512.68, ALogP 3.45, HBA 6, HBD 3, PSA 103.53, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)C(=O)CC(N)=O
InChIKey: MOIJAHWAZFJXSM-VEXUSMLFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-gp ATPase activity in isolated membranes incubated in presence of verapamil by firefly luciferase based luminescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 692.72, ALogP 1.79, HBA 11, HBD 4, PSA 216.8, QED 0.19
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nn(-c4cccc(S(C)(=O)=O)c4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1F
InChIKey: NKLIITQXKFRLOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 592.06, ALogP 5.23, HBA 10, HBD 1, PSA 130.81, QED 0.28
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2cnn(-c3ccccc3)n2)cc1
InChIKey: SRTXLGDSNNESNV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 337.34, ALogP 1.32, HBA 6, HBD 3, PSA 109.14, QED 0.48
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CCCC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C[C@@H](C)[C@@H](C)C(=O)O1
InChIKey: KABPCFNSSWBNDD-PJZIFHIWSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 548.67, ALogP 2.46, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(F)c3)c(=O)c2)nc(N)n1
InChIKey: RQSDLBPGCGUGOF-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 = 128.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 411.44, ALogP 3.92, HBA 6, HBD 1, PSA 97.59, QED 0.55
Compound (SMILES): C[n+]1ccccc1Br
InChIKey: ZUHZWFGTRURCNC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 173.03, ALogP 1.27, HBA 0, HBD 0, PSA 3.88, QED 0.41
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnn3c2OCC3)s1
InChIKey: ABFJCBVJYZFDGR-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 358.38, ALogP 1.76, HBA 9, HBD 1, PSA 104.05, QED 0.76
Compound (SMILES): CC1=C(c2cccnc2)Cc2cc(Cl)ccc21
InChIKey: STLUNQZEUDXBQE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Binding affinity to Sprague-Dawley rat testicular microsome CYP17A1 assessed as inhibition constant
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 241.72, ALogP 4.22, HBA 1, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): COc1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)cc1
InChIKey: YCAXWRPRPNOKEX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.48, ALogP 3.5, HBA 6, HBD 1, PSA 78.15, QED 0.46
Compound (SMILES): Nc1ccc(Sc2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1
InChIKey: OQEHRSTWBRTJFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 379.49, ALogP 3.79, HBA 7, HBD 2, PSA 76.3, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=S)Nc3ccccc3F)C2)nc1
InChIKey: KLQZWEYDBHOBOL-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): CCN1CCc2ccc(Nc3ncc4c(N)cc(-c5cnc6c(c5C)NCCO6)cc4n3)cc2C1
InChIKey: CCPITYATCIOTSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 467.58, ALogP 4.51, HBA 8, HBD 3, PSA 101.22, QED 0.38
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc(NC(N)=O)c3)c2C1c1ccc(Cl)cc1
InChIKey: NPWYVQPTDLVKJX-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 445.86, ALogP 4.42, HBA 3, HBD 3, PSA 104.11, QED 0.54
Compound (SMILES): Cc1c(Cl)cccc1Nc1nc(=O)cc2n1C(c1ccccc1)CC2
InChIKey: CEAGMDYNVKIBMH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition Assay: Evaluation of a human P2X7 receptor inhibitory activity Stably expressing cell line (1321N1 cell transfected with the human P2X7 receptor gene (GenBank accession number NM_002562.5 including T606C and G952A SNP)) was used. The cells were seeded in a 384-well microtiter plate at a concentration of 8000 cells/well and cultured in the medium (10% fetal bovine serum, 25 mM HEPES, 1% penicillin and streptomycin in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. After replacing with 20 μL of the HBSS buffer (20 mM HEPES, 55.6 mM D-glucose, 1× HBSS(−), pH7.4-7.5), 15 μL of 17.3 μM Yo-Pro solution in the HBSS buffer was added. The plate was placed in high-throughput cellular screening system FLIPR TETRA (Molecullar Devices, LLC.) and 15 μL of 130 μM BzATP solution in the HBSS buffer was added. Measurement of fluorescence intensity by FLIPR TETRA was started. After eight minutes, 15 μL of DMSO solutions containing different concentrations of the compound of the present invention as prepared by dilution with the HBSS buffer were dispensed to each well through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 20 minutes. The maximum fluorescence intensity without the compound of the present invention is calculated as 0% inhibition and the maximum fluorescence intensity when the reference compound was added is calculated as 100% inhibition.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 351.84, ALogP 4.48, HBA 4, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): Cc1ccc(CCn2ccnc2C(=O)O)cc1
InChIKey: SXOZCUMGYTUWSH-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 230.27, ALogP 2.13, HBA 3, HBD 1, PSA 55.12, QED 0.87
Compound (SMILES): C=CS(=O)(=O)NC1CCN(c2ccc([C@H](C)Nc3ncc(C#N)cn3)cc2)CC1
InChIKey: SVTJZHKAGDIAEC-HNNXBMFYSA-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 = 4494 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.52, ALogP 2.55, HBA 7, HBD 2, PSA 111.01, QED 0.72
Compound (SMILES): C=CC(=O)N1CC(c2nc(-c3ccc(OC(F)(F)F)cc3)c3ncn(C)c3n2)C1
InChIKey: CEAPHBAEPGSQPT-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD1 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.36, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): N#Cc1ccc(C(CCCc2ccccc2)c2c[nH]cn2)cc1
InChIKey: LYVUWAIDQCZNCU-UHFFFAOYSA-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 = 209.89 nM (pChEMBL 6.679999828338623)
Descriptors: MW 301.39, ALogP 4.44, HBA 2, HBD 1, PSA 52.47, QED 0.73
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccc2c(c1)OCO2
InChIKey: SNMOKOOXVKFJOB-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 347.33, ALogP 2.93, HBA 5, HBD 3, PSA 104.92, QED 0.53
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1c1nnn[nH]1
InChIKey: QUEJXKUYWMDCNQ-QFIPXVFZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 573.47, ALogP 4.56, HBA 7, HBD 2, PSA 110.61, QED 0.29
Compound (SMILES): Cn1ccc(CCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)n1
InChIKey: YROYKZOEGVJULT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.42, ALogP 3.66, HBA 4, HBD 1, PSA 73.8, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)c1cccc2ccccc12
InChIKey: ZFAQDGZLQYMGIJ-IQGLISFBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.57, ALogP 5.63, HBA 3, HBD 3, PSA 83.22, QED 0.35
Compound (SMILES): [2H]C([2H])([2H])Nc1cc(Nc2cc(Cl)cn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIKey: WXJMDOFJXBVULD-JPAQIGJLSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK2/TYK2 in HEK293T cells co-expressing luciferase gene under control of ISRE assessed as reduction in IFNalpha expression incubated for 6 hrs by one-glo reagent based luciferase reporter gene assay
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 468.88, ALogP 2.55, HBA 9, HBD 3, PSA 118.24, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc4c(c3)CNC4)c2)c(Cl)c1
InChIKey: FZNJOQKABIINMG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (149 to 703 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.37, ALogP 4.92, HBA 4, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): Cc1nc2ccc(-n3ncnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1
InChIKey: WCKXBKJSKJYEHK-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 559.53, ALogP 2.26, HBA 12, HBD 3, PSA 144.23, QED 0.28
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])c2c1NC(c1ccc(Cl)cc1)C1CC=CC21
InChIKey: DNBJCVYANBEAGR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 370.79, ALogP 4.77, HBA 4, HBD 2, PSA 92.47, QED 0.46
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: CMJYPZQQLQOFCI-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)C(C)(C)CC(=O)N3C)n1
InChIKey: LUHQGVMAACGCQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 (654 to 971 residues) expressed in Sf21 cells using STK-substrate 3-biotin as substrate incubated for 2 hrs in presence of ATP followed by STK S3 Antibody-Eu addition and measured after 1 hr by homogeneous time resolved fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 1, PSA 93.01, QED 0.67
Compound (SMILES): Cc1cc(N2CC(=O)N(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)ccc1OC(F)(F)F
InChIKey: XJVYACFTTVAAPS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 494.47, ALogP 4.72, HBA 5, HBD 1, PSA 96.38, QED 0.56
Compound (SMILES): CC1(C)CCc2c(sc(NC(=O)c3cnccn3)c2C(=O)N2CCOCC2)C1
InChIKey: CMZDIORZHJGKJH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 20.14 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.5, ALogP 2.78, HBA 6, HBD 1, PSA 84.42, QED 0.86
Compound (SMILES): O=c1[nH]c(-c2ccccc2[N+](=O)[O-])nc2cc(O)c(O)c(O)c12
InChIKey: STRJQLVEXYLLSU-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 = 10588 nM (pChEMBL 4.96999979019165)
Descriptors: MW 315.24, ALogP 1.62, HBA 7, HBD 4, PSA 149.58, QED 0.32
Compound (SMILES): Nc1ccc(N2CCCC2)cc1C(=O)O
InChIKey: PXDJWGTVWILAIK-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 206.25, ALogP 1.57, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C(=O)NC(C)(C)c3ccc(Cl)cc3)cc21)C(C)(C)C
InChIKey: MNFGGIHBPFLCTI-CQSZACIVSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 413.95, ALogP 5.26, HBA 3, HBD 2, PSA 66.89, QED 0.61
Compound (SMILES): CN(CCN(C)c1cnc(-c2cccc(Cl)c2Cl)c(N)n1)C(=N)N
InChIKey: SEJFCVSQKQFEKG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 6254.5 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.27, ALogP 2.29, HBA 5, HBD 3, PSA 108.15, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C(C)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: URUYVMCTFZDDCW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 4.29, HBA 6, HBD 1, PSA 63.41, QED 0.54
Compound (SMILES): COc1ccccc1C1C=C(Nc2ccc(S(N)(=O)=O)cc2)C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIKey: SIPKBYBNIVYTBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 514.59, ALogP 2.07, HBA 7, HBD 3, PSA 161.89, QED 0.43
Compound (SMILES): Cn1cc(-c2ccnc(Nc3cccc(C(=O)NCCOCCn4ccnc4[N+](=O)[O-])c3)n2)c2ccccc21
InChIKey: WHAMRFZTMKPXPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 526.56, ALogP 3.93, HBA 10, HBD 2, PSA 142.03, QED 0.15
Compound (SMILES): CCCSc1nc(Oc2cccc(CN[C@@H]3C[C@H]3c3ccccc3)c2Br)c2nnn(Cc3ccccc3)c2n1
InChIKey: FDVYZWBVEHJUBC-BJKOFHAPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me2 peptide as substrate incubated for 30 mins
Measurement: IC50 = 182.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 601.57, ALogP 6.97, HBA 8, HBD 1, PSA 77.75, QED 0.13
Compound (SMILES): COc1ccn2c(=O)cc(C(=O)NCc3cn4cc(C)ccc4n3)nc2c1
InChIKey: ZPBOAFOISOXNMU-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 363.38, ALogP 1.59, HBA 7, HBD 1, PSA 90, QED 0.59
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccccc2C)c2ccccc12
InChIKey: COADEXYYPUCLJA-LFIBNONCSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 373.41, ALogP 3.67, HBA 5, HBD 1, PSA 84.12, QED 0.42
Compound (SMILES): Oc1cccc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)c1O
InChIKey: AAEHXZQOKUICRN-UFWORHAWSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 3031 nM (pChEMBL 5.519999980926514)
Descriptors: MW 351.39, ALogP 3.01, HBA 7, HBD 4, PSA 99.32, QED 0.26
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2cncc(-c3ccccc3O)c2)cc1
InChIKey: MZYCHAQCSKIGFQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 363.37, ALogP 2.5, HBA 5, HBD 4, PSA 111.55, QED 0.41
Compound (SMILES): O=C(NCC1CCC1)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: INHMDJICEWMTHG-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 = 108.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.23, ALogP 3.14, HBA 6, HBD 4, PSA 124.67, QED 0.25
Compound (SMILES): CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN4CCOCC4)c3)n2)s1
InChIKey: NYUITTCZLLWRIN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 607.74, ALogP 5.2, HBA 10, HBD 2, PSA 114.27, QED 0.22
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC1CCN(C)CC1
InChIKey: UBRZSYLJQKDLEJ-VOTSOKGWSA-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 508.63, ALogP 2.16, HBA 9, HBD 3, PSA 132.33, QED 0.36
Compound (SMILES): CCOc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN)c1
InChIKey: LPTKBFOYNOFIHQ-JOCHJYFZSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 603.09, ALogP 5.85, HBA 5, HBD 2, PSA 87.9, QED 0.32
Compound (SMILES): CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O
InChIKey: RWWVEQKPFPXLGL-ONCXSQPRSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cc(F)ccc4C(F)(F)F)cc3)ccc2[nH]1
InChIKey: ZTIJDPHSSAJMQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 503.41, ALogP 6.34, HBA 5, HBD 4, PSA 117.37, QED 0.24
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1OC
InChIKey: GUXKJYINSUYECX-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 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 600.8, ALogP 4.4, HBA 7, HBD 2, PSA 105.17, QED 0.25
Compound (SMILES): O=C1Nc2ccc(Cc3cc(F)cc(F)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: CIRODFQWDXPSFR-WQRHYEAKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.34, ALogP 4.38, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: SGYOIXNBCYRZBZ-WUBHUQEYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 0.779 nM (pChEMBL 9.109999656677246)
Descriptors: MW 550.66, ALogP 4.57, HBA 8, HBD 1, PSA 102.24, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(CNc2cnc3[nH]cc(-c4cccnc4)c3c2)cc1
InChIKey: YNOLBOVITXYRCW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 371.49, ALogP 5.08, HBA 4, HBD 2, PSA 56.84, QED 0.48
Compound (SMILES): Nc1c(-c2n[nH]c(=S)o2)sc2ccc(Cl)cc12
InChIKey: COYOISRNGCGOAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 283.76, ALogP 3.85, HBA 5, HBD 2, PSA 67.84, QED 0.67
Compound (SMILES): CCOc1ncc2cc(-c3ccc4nc5n(c4c3)CCN(C)C5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: GXDNTRWWCHGCDN-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 518.52, ALogP 4.24, HBA 9, HBD 0, PSA 87.3, QED 0.33
Compound (SMILES): CC(=O)N1CCc2c(C#N)cccc21
InChIKey: QAWGVXNSVQEZJY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 186.21, ALogP 1.47, HBA 2, HBD 0, PSA 44.1, QED 0.62
Compound (SMILES): COc1ccccc1CN1CCCC(c2[nH]ccc2C(N)=O)C1
InChIKey: OHURFRYBXSVATB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 313.4, ALogP 2.5, HBA 3, HBD 2, PSA 71.35, QED 0.89
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2cccc(-c3nncn3C3CCCCC3)n2)cc2c(C(F)(F)F)nn(C)c21
InChIKey: GOCJHLKGIBIPME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 514.51, ALogP 4.18, HBA 9, HBD 1, PSA 112.52, QED 0.43
Compound (SMILES): C[C@@H]1CC[C@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@@]3(C)OC(=O)Cc1cccnc1
InChIKey: IBOVQTPDHFPEFS-DSIDUYFZSA-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 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.5, ALogP 4.8, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): NC(=O)c1ccc(-c2cnc3[nH]ccc3c2)cc1
InChIKey: VTOWKWYQXYNGMD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(-c3cc(C(N)=O)c4ncnc(N[C@H]5CCCNC5)c4n3)cn2)CC1
InChIKey: FSNILODBJXUTPG-INIZCTEOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged full-length human HPK1 expressed in baculovirus infected Sf21 cells using MBP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins in presence of ATP by ADP-glo assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 447.55, ALogP 1.1, HBA 9, HBD 3, PSA 125.19, QED 0.53
Compound (SMILES): O=C(O)c1c(-c2ccccc2)oc2ccc(OCc3ccc(Cl)cc3)cc12
InChIKey: IFMZHHVVPHOTMV-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.81, ALogP 6.03, HBA 3, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)Nc4cccc(C#N)c4)c3)cc21
InChIKey: XSVFRMFCXWPMBB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.38, ALogP 3.05, HBA 5, HBD 2, PSA 103.57, QED 0.58
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc[nH]1
InChIKey: JUJMHNCELFTSHJ-ZROIWOOFSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 330.37, ALogP 1.47, HBA 4, HBD 2, PSA 108.62, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(O)c(O)cc3o2)cc1
InChIKey: LESPNRYBKODRHR-RPLLCQBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 582.68, ALogP 3.9, HBA 8, HBD 4, PSA 149.54, QED 0.18
Compound (SMILES): CCn1c2ccc(CC3CC3)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: JQMOWZQDVLTTLB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 474.63, ALogP 5.49, HBA 4, HBD 1, PSA 68.17, QED 0.37
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]2O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: SASAWRLEIBZULD-NOVIIDPASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Binding affinity to influenza A virus H1N1 (A/Norway/1758/07) neuraminidase using MUNANA as substrate assessed as inhibition constant
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 496.49, ALogP -0.66, HBA 10, HBD 6, PSA 190.03, QED 0.21
Compound (SMILES): O=C(CSc1nc2cccnc2c(=O)n1CCc1ccccc1)Nc1nccs1
InChIKey: RSNLOGQYJDDSJO-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 423.52, ALogP 3.22, HBA 8, HBD 1, PSA 89.77, QED 0.36
Compound (SMILES): CCC(C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C)c1ccncc1
InChIKey: BYOHYUJKKANCJA-UJNGKHMWSA-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 = 3962.78 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.43, ALogP 4.19, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC(=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCc4ccccc4)CC[C@H]3[C@H]12
InChIKey: RVUIDEVAQNYRTG-IUDPRHNGSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 510.72, ALogP 5.97, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Br)(Br)Br)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: MZBODFNXEFAFEI-RXFWQSSRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant N-terminal GST-tagged SARS-Cov-2 Main protease
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 686.24, ALogP 7.54, HBA 3, HBD 1, PSA 62.3, QED 0.2
Compound (SMILES): Cc1ccccc1CNCC(O)Cn1c2ccccc2c2ccccc21
InChIKey: XFZPPYAOPHDYEY-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 344.46, ALogP 4.25, HBA 3, HBD 2, PSA 37.19, QED 0.55
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C/c2ccc3ncoc3c2)C(=O)N1C
InChIKey: GUXARCGBVPDGMI-UVYNJXETSA-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 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 356.43, ALogP 2.65, HBA 6, HBD 1, PSA 79.96, QED 0.81
Compound (SMILES): Cn1cc(-c2cc(N)c3cnc(Nc4cnn(C5CC5)c4)nc3c2)cn1
InChIKey: CQUHSPIUVGXVAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.4, ALogP 2.89, HBA 8, HBD 2, PSA 99.47, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccc(O)cc3[nH]2)cc1
InChIKey: OWUOXOHBBJYHSF-LMSSTIIKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 565.69, ALogP 3.93, HBA 6, HBD 4, PSA 131.96, QED 0.21