lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(c2cnc3[nH]cc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)c3n2)CC1
InChIKey: NVEAKTVKUXGQHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells assessed as reduction in luminescence signal by bright glo reagent based luminescent cell assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.54, ALogP 4.27, HBA 6, HBD 2, PSA 100.37, QED 0.52
Compound (SMILES): CC(C)c1cccc(OCc2cccc3ccccc23)c(=O)c1
InChIKey: QVUCFEFCUSZQBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 304.39, ALogP 4.9, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC(O)CC5)s4)cc3OC)nc2N1C1CCCCC1
InChIKey: LWRAVMLUGQVBAS-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 592.77, ALogP 4.6, HBA 11, HBD 2, PSA 119.84, QED 0.38
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C(C)(C)C)c2)C1
InChIKey: GUIHDDDUPQTNDX-IFXJQAMLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.6, ALogP 4.51, HBA 6, HBD 2, PSA 101.21, QED 0.56
Compound (SMILES): COc1ccc2[nH]nc(CCNCc3ccccc3)c2c1
InChIKey: PYSZMEKSNVCWQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin) expressed in HEK293 cells incubated for 50 mins by Fluo-4 direct dye based FLIPR calcium flux assay
Measurement: EC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 281.36, ALogP 2.9, HBA 3, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: KWOQGIRGWSNHLS-WQICJITCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.16, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): CCN1CCN(C(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2Cl)CC1
InChIKey: UGXXENNZQKUDMQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 543.46, ALogP 4.8, HBA 7, HBD 4, PSA 114.52, QED 0.34
Compound (SMILES): CC(C)(C)c1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: AFUJYUYPYRBWND-CYBMUJFWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 349.36, ALogP 1.92, HBA 5, HBD 3, PSA 118.45, QED 0.76
Compound (SMILES): COc1nc(NS(=O)(=O)c2c[nH]c(-c3ccccc3)c2)nc(OC)c1OCC(F)F
InChIKey: GKQZFRYXRKRVGS-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at untagged human GPR17S stably expressed in CHO-K1 cells assessed as inhibition of MDL29,951/IBMX-induced cAMP reduction preincubated for 5 mins followed by forskolin addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 440.43, ALogP 2.93, HBA 7, HBD 2, PSA 115.43, QED 0.53
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCCCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCCCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: GRVDJWYGEDPTRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1192.3
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3ccccc13)CCCCCCC(=O)N2
InChIKey: HQPMYWQAMANVHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.7, ALogP 5.75, HBA 8, HBD 2, PSA 87.55, QED 0.33
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: GSQASZWNHVRNMV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 369.83 nM (pChEMBL 6.429999828338623)
Descriptors: MW 555.68, ALogP 3.54, HBA 10, HBD 3, PSA 144.17, QED 0.44
Compound (SMILES): N#Cc1ccc(Nc2nccc(/C(=N/N)c3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1
InChIKey: KQWMLJGNPVLLLV-IWBSIUBASA-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
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 449.91, ALogP 5, HBA 7, HBD 2, PSA 123.77, QED 0.25
Compound (SMILES): CCN(CC)CCNCc1ccc(-c2cn([C@H]3CC[C@H](O)CC3)c3nc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)ncc23)cc1
InChIKey: ASTQPTWJBQDROB-MCZWQBSQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 648.7, ALogP 7.79, HBA 7, HBD 3, PSA 78.24, QED 0.11
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NVHNNMFMZXUGCM-NJOAMBNBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.51, ALogP 1.98, HBA 7, HBD 3, PSA 133.96, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2cc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)nn2)cc1
InChIKey: VNHWMFGHSUINDX-OAHLLOKOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 461.48, ALogP 1.29, HBA 8, HBD 2, PSA 140.64, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)c2cccc(Nc3ccc4[nH]cc(C#N)c4c3)c2)c1
InChIKey: XYAZBKPJXLQUOJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.42, ALogP 5.04, HBA 4, HBD 3, PSA 89.94, QED 0.45
Compound (SMILES): NC(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIKey: RAFXEGRBNNBOQP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 386.11, ALogP 2.99, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): c1ccc(CCNCc2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: NIBHWGBXKGSRPW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 326.44, ALogP 5.17, HBA 1, HBD 2, PSA 27.82, QED 0.47
Compound (SMILES): CCc1ccc2c(c1)CC(CC)CN2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: ZRRFSVQZQBFMRX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 473.64, ALogP 4.32, HBA 5, HBD 1, PSA 76.07, QED 0.62
Compound (SMILES): COc1cn(Cc2cccc(-c3ccc4[nH]ncc4c3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: YSSPMTCGFNBPBD-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 509.96, ALogP 4.74, HBA 8, HBD 1, PSA 103.51, QED 0.35
Compound (SMILES): CCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5sc(-c6ccc(C)nc6)nc5C)C[C@H]4c4ccccc4)CC3)cnc21
InChIKey: MAVCEYYTRNIOSE-DGPALRBDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 679.85, ALogP 4.65, HBA 10, HBD 1, PSA 126.45, QED 0.27
Compound (SMILES): CCn1c(=O)[nH]c2cc(Cl)ccc2c1=O
InChIKey: ONCOTIYLUXMOPW-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity to LC3B (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 224.65, ALogP 1.36, HBA 3, HBD 1, PSA 54.86, QED 0.8
Compound (SMILES): COc1cc(-c2ccc3ncc(NC4CCc5ccccc5C4)nc3c2)cc(OC)c1OC
InChIKey: WLQQEXNFJVROCB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 441.53, ALogP 5.29, HBA 6, HBD 1, PSA 65.5, QED 0.44
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccc(Cl)nc2)ccc1O
InChIKey: VUSRJYGQLGCFOE-QGMBQPNBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 1 hr by Ellman's method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 319.75, ALogP 2.6, HBA 5, HBD 2, PSA 83.81, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1c1ccccc1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: HUKBDAJESLCQRJ-SYAJIYQZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate pre-incubated for 15 mins followed by substrate addition and incubated for 30 mins by FRET analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 443.54, ALogP 2.14, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNC/C=C/c3ccccc3)cc2)cc1
InChIKey: ZEUWCBOGDWKRHD-NTEUORMPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length recombinant human HDAC6 (1 to 1215 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.71, ALogP 4.66, HBA 5, HBD 3, PSA 93.78, QED 0.16
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C#CC1CC1)n2Cc1ccc(Cl)cc1
InChIKey: BFTADBZGPOTBAP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.88, ALogP 1.74, HBA 7, HBD 1, PSA 82.05, QED 0.65
Compound (SMILES): CN(C)CC1CCN(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)CC1
InChIKey: JAKQJIJGMUMKIN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 400.48, ALogP 0.49, HBA 6, HBD 2, PSA 93.19, QED 0.75
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn(C)c1
InChIKey: ZYKCPBDQRISJFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR de119/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 480.55, ALogP 3.01, HBA 11, HBD 1, PSA 129.71, QED 0.4
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1OCCOc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: GCEQRYLQCUNAPE-XGEXKBAQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 654.98, ALogP 12.05, HBA 4, HBD 2, PSA 58.92, QED 0.13
Compound (SMILES): CN(C)C1=NC(=O)C2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: RKLXEGCONWGKNY-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 359.35, ALogP 3.18, HBA 3, HBD 0, PSA 45.56, QED 0.73
Compound (SMILES): O=C(NO)c1ccc(CN2CCC(S(=O)(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: FJVNKWJIYMJLFJ-LEWJYISDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 429.54, ALogP 2.25, HBA 5, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): COCCn1c(=O)cc(C)c2cnc(Nc3ccc(N4CC5CC(C4)N5C)cc3)nc21
InChIKey: GDTSMRCZLWAETN-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.52, ALogP 2.38, HBA 8, HBD 1, PSA 75.52, QED 0.66
Compound (SMILES): Cl.Cl.N[C@H]1CC[C@@H](N2CCCCCN3/C(=N/S(=O)(=O)c4cnc(N[C@H]5CCNC5)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1
InChIKey: CNQYRQOCTQLQQM-FQNLSZDGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 634.23, ALogP 3.77, HBA 10, HBD 4, PSA 153.25, QED 0.39
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)cc2)no1
InChIKey: DOVXMRBNRMEQAE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 430.49, ALogP 4.79, HBA 7, HBD 2, PSA 97.12, QED 0.46
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1)c1cc2cccnc2s1
InChIKey: UVGJACJHHQLOCY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 6.52 nM (pChEMBL 8.1899995803833)
Descriptors: MW 526.08, ALogP 6.34, HBA 5, HBD 1, PSA 79.37, QED 0.31
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Cl)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: TUNMFPKFAOLCFS-DCHHJFKFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 831.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 477.96, ALogP 2.63, HBA 7, HBD 3, PSA 133.96, QED 0.46
Compound (SMILES): C[C@@H]1Cc2nc(NCC3CC3)[nH]c(=O)c2CN1Cc1cccc(C#N)c1
InChIKey: KIZXGDXDSGAHFR-CYBMUJFWSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 1434 nM (pChEMBL 5.840000152587891)
Descriptors: MW 349.44, ALogP 2.41, HBA 5, HBD 2, PSA 84.81, QED 0.87
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4cc(F)ccc4o3)C[C@@H]2C)c1
InChIKey: OMASYCUDUNZANX-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]5IBOM from OX1R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 434.48, ALogP 3.6, HBA 7, HBD 0, PSA 80.29, QED 0.49
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: KJKHXHQAPRAPOE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.85, ALogP 4.46, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): [2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C1CCN(C)C1
InChIKey: GIUCRWSFDBHBDT-GHOCVYFVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor incubated for 90 mins by microbeta2 microplate counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 200.28, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): COc1ccc2c(Oc3ccc(C(C)(C)C(=O)NO)nc3)ccnc2n1
InChIKey: UZJUHDXJMIPNQT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 354.37, ALogP 2.61, HBA 7, HBD 2, PSA 106.46, QED 0.54
Compound (SMILES): COc1cc(OC)cc(-c2cc3[nH]nc(/C=C/c4ccc(C(=O)N5C[C@@H](C)N[C@@H](C)C5)cc4)c3cc2Cl)c1
InChIKey: NNXVHCWCDAMJFQ-FKSNAJQLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 531.06, ALogP 5.89, HBA 5, HBD 2, PSA 79.48, QED 0.32
Compound (SMILES): c1cc(CCNc2nccc(-n3ccnc3)n2)ccn1
InChIKey: RBWJLYMSWQDKAK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged human recombinant MNK1 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 266.31, ALogP 1.71, HBA 6, HBD 1, PSA 68.52, QED 0.76
Compound (SMILES): COc1cc(C(=O)O)c2[nH]c3c(C)c(C)c(OC)cc3c(=O)c2c1
InChIKey: HGDXRIVQVSAVSA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.34, ALogP 3.01, HBA 4, HBD 2, PSA 88.62, QED 0.72
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cn[nH]c3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: RZWXTFQVEJMJIR-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 476.58, ALogP 2.5, HBA 7, HBD 4, PSA 115.4, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc3ccccc3c2)c2ccccc21.[Br-]
InChIKey: IKFXLYSFMKPVRU-YNMZEGNTSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 277.45 nM (pChEMBL 6.559999942779541)
Descriptors: MW 590.55, ALogP 7.33, HBA 2, HBD 2, PSA 49.94, QED 0.18
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1cc(CNC2CC2)c2cc(Cl)ccc21
InChIKey: RGDMXCUZTDJCKR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.31, ALogP 4.44, HBA 4, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2CN1Cc1ccc(C#N)cc1
InChIKey: HTWZLYZBZSKWOP-OAHLLOKOSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 453.47, ALogP 4.22, HBA 5, HBD 2, PSA 84.81, QED 0.6
Compound (SMILES): O=C(Nc1nc(C(F)F)cs1)c1cc(O[C@@H]2CCOC2)c2sccc2n1
InChIKey: OWXHZNWVUNLDJS-MRVPVSSYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 397.43, ALogP 4.11, HBA 7, HBD 1, PSA 73.34, QED 0.7
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(Cl)nc2cc1OCCCN1CCCCC1
InChIKey: LLEZSOMYCXIOHC-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.09, ALogP 4.86, HBA 7, HBD 0, PSA 53.96, QED 0.37
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3cccc4ccccc34)cc2)c2ccc3ccccc3c2N1
InChIKey: PWDJJRXWPLNWHH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 507.57, ALogP 5.8, HBA 4, HBD 2, PSA 95.58, QED 0.3
Compound (SMILES): COc1cccc(F)c1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: QBMCEOOEYMRYQJ-SECBINFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 338.36, ALogP 1.7, HBA 5, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(OC(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: IAYZUSPSHIIGQF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 466.46, ALogP 4.89, HBA 4, HBD 1, PSA 79.31, QED 0.63
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: OCUQKDIMKDFDLP-RSMFLLDRSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 600.09, ALogP 4.03, HBA 6, HBD 4, PSA 150.9, QED 0.21
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3cn([C@H]4c5cc6c(cc5[C@H](c5cc(OC)c(OC)c(OC)c5)[C@H]5C(=O)OC[C@@H]54)OCO6)nn3)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChIKey: OKNTYHMQWYWGSG-CFHWUXRCSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of NTCP (unknown origin)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 947.23, ALogP 9.58, HBA 12, HBD 2, PSA 152.49, QED 0.16
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: DTCNSUIFPXQBTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 521.6, ALogP 2.72, HBA 9, HBD 3, PSA 124.97, QED 0.41
Compound (SMILES): O=C(Nc1cnccc1-c1ccc2c(c1)OCO2)c1c[nH]c2ncc(-c3ccco3)cc12
InChIKey: CXBYURJUFMZTQD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 424.42, ALogP 4.87, HBA 6, HBD 2, PSA 102.27, QED 0.43
Compound (SMILES): Cc1ccccc1/C=C/C(=O)Nc1ccc2[nH]cc(C(N)=O)c2c1
InChIKey: QSJFASQCNUQAMM-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.36, ALogP 3.23, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): C#CCCC1(CCNC(=O)c2ccc(O[C@H]3CCCc4c(C(F)(F)F)nn(-c5cccc(C(=O)N(C)c6ccc7c(c6)OC(F)(F)O7)c5)c43)cc2)N=N1
InChIKey: BUPWZKUOJKICCM-LJAQVGFWSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing HS-YFP assessed as restoration of channel function incubated for 24 hrs by florescence based analysis
Measurement: EC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 734.68, ALogP 7.64, HBA 9, HBD 1, PSA 119.64, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)NNC(=O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: RKEJFLXCUWFJEQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha (unknown origin) by Alpha Screen assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 438.92, ALogP 4.28, HBA 5, HBD 4, PSA 108.04, QED 0.45
Compound (SMILES): N#Cc1ccc(Nc2nccc(/C(=N/N)c3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: VSMRVRAGDHYQEF-BCJTWVECSA-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
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 451.44, ALogP 4.62, HBA 7, HBD 2, PSA 123.77, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: NUYCLSQOBJHOHX-YXBWYFRISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc as substrate by fluorescence based analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 378.43, ALogP 1.87, HBA 4, HBD 5, PSA 120.24, QED 0.23
Compound (SMILES): O=S1(=O)CCCN1c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: PNLOZKBWCPJVMD-XWYKLZMASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 555.7, ALogP 4.55, HBA 6, HBD 1, PSA 91.42, QED 0.37
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc3cccnc3c2)c2ccccc21.[Br-]
InChIKey: OZLCFOGRMZYFQU-JMAPEOGHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 369.65 nM (pChEMBL 6.429999828338623)
Descriptors: MW 648.63, ALogP 8, HBA 3, HBD 2, PSA 62.83, QED 0.13
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C(=O)CNc4ccc(S(=O)(=O)NC(=O)c5ccc(N6CCN(CC7=C(c8ccc(Cl)cc8)CC(C)(C)CC7)CC6)cc5Oc5cnc6[nH]ccc6c5)cc4[N+](=O)[O-])CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: XKXKLLHVPVBOFG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) assessed as dissociation constant incubated for 1 hr by KINOMEscan assay
Measurement: Kd = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1265.9
Compound (SMILES): O=C(NCc1ccccc1Cn1cccc1C(=O)O)NC12CC3CC(CC(C3)C1)C2
InChIKey: CTHKDKLREUOIGQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 407.51, ALogP 4, HBA 3, HBD 3, PSA 83.36, QED 0.68
Compound (SMILES): CCn1nccc1-c1cc(-c2nnc(C)o2)c2c(C(F)F)nn(-c3ccccc3)c2n1
InChIKey: HENQVPKGHYCHQG-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 421.41, ALogP 4.6, HBA 8, HBD 0, PSA 87.45, QED 0.41
Compound (SMILES): CC(C)NNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: MESKMHCYTRPDJD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 4.55, HBA 4, HBD 2, PSA 57.26, QED 0.63
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(-c4cccnc4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: GJAXYJBNLMMJHM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.87, ALogP 2.96, HBA 8, HBD 1, PSA 102.86, QED 0.37
Compound (SMILES): O=C(Nc1ccc2c(c1)COB2O)Nc1c[nH]c2ccc(F)cc12
InChIKey: CIKGPYZOPPDRFB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.11
Compound (SMILES): COc1ccc(OC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C=C5C(C)(C)C(=O)C(C#N)=C[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: JSNSGIVWAGNNBM-RWZHQRSYSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 515.65, ALogP 5.87, HBA 6, HBD 0, PSA 93.46, QED 0.37
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cc2cc(Br)ccc2c(Br)c1O
InChIKey: QSLSGHPGVCWZAB-TXNBCWFRSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO (unknown origin) using ssDNA as substrate incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 637.9, ALogP 5.77, HBA 5, HBD 4, PSA 102.15, QED 0.22
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3c(F)cccc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OVROKLIDIOFYKN-JMPBASAESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 461.5, ALogP 2.11, HBA 7, HBD 3, PSA 133.96, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CNC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JGLIDMLRWIZBPG-IWPGBRFISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 975.08, ALogP -3.7, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): COc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: FFHQGHRVUJTHJC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human glutaminyl cyclase (QC) using H-Gln-AMC as substrate incubated for 20 mins prior to rhPGPEP1 addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 45.48 nM (pChEMBL 7.340000152587891)
Descriptors: MW 453.5, ALogP 3.92, HBA 7, HBD 1, PSA 111.76, QED 0.28
Compound (SMILES): CCc1nnc(-c2cc(-c3ccnn3CC)nc3c2cnn3-c2ccc(F)cc2)s1
InChIKey: ORZHRJGICHHNHE-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 419.49, ALogP 4.52, HBA 8, HBD 0, PSA 74.31, QED 0.42
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1)NO
InChIKey: RVCYQLGPRQTUAS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 626.12, ALogP 7.06, HBA 7, HBD 6, PSA 161.13, QED 0.05
Compound (SMILES): COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc([S+](C)[O-])c1
InChIKey: VKOFDULLPNMPEP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.43, ALogP 5.03, HBA 5, HBD 1, PSA 83.51, QED 0.41
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(C)C)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: PXCWWCGIHVDNOF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 424.54, ALogP 5.11, HBA 3, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): CC(C)N1CCC(NC(=O)c2c(CSc3ccccc3)n(C)c3cc(Br)c(O)cc23)CC1
InChIKey: BZIJYZSCMJGNSO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 516.51, ALogP 5.54, HBA 5, HBD 2, PSA 57.5, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](CC[C@H](N)C(=O)O)NCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: FIOIMCLLFNYJFV-WILZBUOQSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of human recombinant full length N-terminal His-tagged SETD2 (1347to1711 residues) extracted from Escherichia coli BL21 (DE3) using biotin-tagged Histone H3 and 3H-SAM as substrate incubated for 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 471.52, ALogP -0.23, HBA 11, HBD 6, PSA 194.66, QED 0.23
Compound (SMILES): CCCC(=O)O[C@@H]1C2=CCN3CCC[C@@H]3[C@H]2CC(=O)C1(C)C
InChIKey: NSQABSUQWLEASG-JJRVBVJISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human Sigma 1 receptor expressed in HEK-T cell membrane assessed as inhibition constant incubated for 90 mins by competitive binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 305.42, ALogP 2.72, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): O=C(/C=C/c1cc(F)cc(F)c1)Nc1ccc2[nH]ccc2c1
InChIKey: ZKQGBEBJULGTJL-DAFODLJHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.29, ALogP 4.1, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC5)CC4)cc3)CC2)nc1
InChIKey: AOKXDCZPGZHYNG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 460.62, ALogP 4.75, HBA 5, HBD 0, PSA 58.56, QED 0.6
Compound (SMILES): O=C(c1ccccc1O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: OQGOSHZJAKDQGK-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 362.41, ALogP 4.92, HBA 5, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNC2)o1
InChIKey: BCDOLRDCUOQYMK-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 251.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.45, ALogP 4.88, HBA 5, HBD 2, PSA 72.09, QED 0.47
Compound (SMILES): COc1ccc(N(Cc2ccc(C#N)cc2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: UWIVBUZGWCHVOB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human glutaminyl cyclase (QC) using H-Gln-AMC as substrate incubated for 20 mins prior to rhPGPEP1 addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 34.93 nM (pChEMBL 7.460000038146973)
Descriptors: MW 433.51, ALogP 3.89, HBA 6, HBD 1, PSA 92.41, QED 0.52
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(Oc2ccccc2)c1
InChIKey: YNKRONUZZHXOCV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 395.47, ALogP 4.86, HBA 6, HBD 1, PSA 98.96, QED 0.68
Compound (SMILES): CC(=O)NCCNCc1cccc(-c2nc3ccc(-c4ccc(F)cc4)c(C)c3[nH]2)c1
InChIKey: WFNVDJJLOXHDHG-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.5, ALogP 4.57, HBA 3, HBD 3, PSA 69.81, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)N[C@@H]2C[C@H]2c2ccccc2)c1)NO
InChIKey: JQJNIXATVHQVER-YXWZHEERSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 0.125 nM (pChEMBL 9.899999618530273)
Descriptors: MW 358.42, ALogP 2.04, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccncc1
InChIKey: SPAPIKWUSGFSBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 469.55, ALogP 6.58, HBA 7, HBD 2, PSA 99.41, QED 0.29
Compound (SMILES): Cc1[nH]c(=O)c2sc(-c3cn[nH]c3)c3c2c1CCCO3
InChIKey: ITMIWEHBEQOKBY-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 287.34, ALogP 2.61, HBA 4, HBD 2, PSA 70.77, QED 0.72
Compound (SMILES): O=S(=O)(N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)c1ccc(O)cc1
InChIKey: HVAUDGWNDQIICQ-AWEZNQCLSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 667.26, ALogP 3.98, HBA 6, HBD 4, PSA 116.09, QED 0.27
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCC(O)C2)ns1
InChIKey: MGRFOXVARBZNKU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 452.46, ALogP 3.94, HBA 7, HBD 2, PSA 91.49, QED 0.61
Compound (SMILES): COc1cncc(-c2cc(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)on2)c1
InChIKey: FGMHRUIYGKKOGX-BDPMCISCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.58, ALogP 3.87, HBA 8, HBD 1, PSA 85.42, QED 0.54
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3F)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: QZGYKWDORPYNTJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.6, ALogP 3.03, HBA 10, HBD 2, PSA 104.34, QED 0.36
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: LHOHFCDOPZQZQP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using poly (Glu:Tyr)(4:1) as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 523.01, ALogP 6.69, HBA 7, HBD 1, PSA 68.74, QED 0.28
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(NC)c2)n1
InChIKey: NOQKGAHEJLTAQD-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 338.42, ALogP 2.48, HBA 6, HBD 3, PSA 87.63, QED 0.64