lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: OPZUCPBYLOKUIE-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1107.15
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1c(F)cccc1F
InChIKey: SGPRNVYMQVIGRF-SDQZRDCKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Binding affinity to recombinant Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate measured for 10 mins every 30 seconds by fluorescence microplate reader assay
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 505.57, ALogP 4.96, HBA 3, HBD 3, PSA 87.3, QED 0.32
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cccc(OC(C)C)c1F
InChIKey: VINCIPMQXBXBTO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.59, ALogP 4.14, HBA 7, HBD 1, PSA 87.38, QED 0.32
Compound (SMILES): CC(=O)OCC1Cc2c(-c3cc(C=O)ccn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: YGRVOXOSYUYFGX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 528.4, ALogP 6.57, HBA 5, HBD 1, PSA 76.49, QED 0.23
Compound (SMILES): Cc1ccc(C2CC(c3ccc(F)cc3)=NN2C(=O)COc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1
InChIKey: PWHYKDWFJPIARJ-AFUMVMLFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 515.57, ALogP 5.21, HBA 6, HBD 1, PSA 88.07, QED 0.46
Compound (SMILES): CCc1cc(=O)n2nc(Nc3c4c(cc5c3CCC5)CCC4)nc2[nH]1
InChIKey: CIVLCYWKTPDPQZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 335.41, ALogP 2.7, HBA 5, HBD 2, PSA 75.08, QED 0.77
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1cccc(O)c1
InChIKey: ADGXBHDITMAXMQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.25, ALogP 2.71, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCNC(=O)OCC3C4CCc5c6nnc(c5CCC43)SC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@H](CS6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC3=O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: JLMVHMLMBIPZSW-XARWYCAGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 5166.03
Compound (SMILES): CN1C(=O)NC(c2ccc(OCCN(CCO)CCO)cc2)C2=C1c1ccccc1C2=O
InChIKey: UUFSKMWCRZCMIV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by competitive fluorometric binding assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.5, ALogP 1.66, HBA 6, HBD 3, PSA 102.34, QED 0.55
Compound (SMILES): O=C1OC(c2ccsc2)(c2cccc(Nc3ccc(F)cn3)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: DKHLAQGCZXLJEZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 525.03, ALogP 7.43, HBA 7, HBD 2, PSA 71.45, QED 0.26
Compound (SMILES): CN(C(=O)Cn1nc2c(c1C(F)(F)F)CNCC2)c1ccccc1
InChIKey: WYRNNPYFQUESDJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.33, ALogP 2.21, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)NC2CCCCNC2=O)cc1
InChIKey: VHWYHULPDRZPBP-GFOWMXPYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 437.48, ALogP 2.22, HBA 4, HBD 4, PSA 123.12, QED 0.55
Compound (SMILES): c1ccc(COc2cccc(Cc3nnc(CCc4c[nH]c5ccccc45)n3CCCc3c[nH]cn3)c2)cc1
InChIKey: CDLQIWBRSYXSBW-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.65, ALogP 6.07, HBA 5, HBD 2, PSA 84.41, QED 0.21
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NOAZFYPTTNESLA-WLLRZNNESA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1119.25
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(C(F)(F)F)ccc12
InChIKey: PQBYGMJCPPEJIO-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.41, ALogP 3.44, HBA 9, HBD 3, PSA 144.35, QED 0.44
Compound (SMILES): CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: LSCSHXGNULYXMZ-LJQANCHMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 465.6, ALogP 2.04, HBA 6, HBD 3, PSA 127.59, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4)cc2)CC1
InChIKey: NAYLPPWYIAZQJX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 541.65, ALogP 5.04, HBA 6, HBD 1, PSA 68.78, QED 0.37
Compound (SMILES): COc1cc(-c2ccc(C#N)cc2)ccc1Oc1c(C(F)(F)F)ccn(Cc2n[nH]c(=O)n2C)c1=O
InChIKey: LYYINOONKBBPKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 24570 nM (pChEMBL 4.610000133514404)
Descriptors: MW 497.43, ALogP 3.68, HBA 8, HBD 1, PSA 114.93, QED 0.43
Compound (SMILES): CC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(SCC(C)(C)N)nc12
InChIKey: PVJRMFPSELYQSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.59, ALogP 4.1, HBA 8, HBD 3, PSA 110.33, QED 0.28
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)ccc1=O
InChIKey: AMLPVEOYWBLMNA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 407.52, ALogP 2.68, HBA 5, HBD 1, PSA 74.23, QED 0.71
Compound (SMILES): CC(C)CS(=O)(=O)Nc1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: ZLEDZLCBOQTLOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.53, ALogP 2.89, HBA 6, HBD 2, PSA 85.89, QED 0.58
Compound (SMILES): Cl.Oc1cccc(C2NCCc3c2[nH]c2ccc(O)cc32)c1
InChIKey: WWBGYXADLNZPFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 280.33, ALogP 2.81, HBA 3, HBD 4, PSA 68.28, QED 0.55
Compound (SMILES): c1ccc(COc2ccc(-c3cc4c(NC5CCNCC5)ncnc4[nH]3)cc2)cc1
InChIKey: XMCDBBISOZIBQF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 399.5, ALogP 4.37, HBA 5, HBD 3, PSA 74.86, QED 0.45
Compound (SMILES): COCCNC(=O)c1cn2c(nc3ccccc32)c(N)n1
InChIKey: HZANAMUPGFPPGQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 285.31, ALogP 0.84, HBA 6, HBD 2, PSA 94.54, QED 0.69
Compound (SMILES): CN1C(=O)C(CCNc2cc(F)cc(C(F)(F)F)c2)COC12C=CC(=O)C=C2
InChIKey: YLLFRTQCBIEWFA-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 398.36, ALogP 3.14, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): Cc1ccc(CNC(=O)c2cnn(Cc3ccc(Cn4ccccc4=O)cc3)c2)cc1
InChIKey: ZRBKVOPXVZLIFE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 412.49, ALogP 3.38, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCc3ccc(C(=O)NO)cc3)c2n1
InChIKey: XGYFFCOYBGQRAT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 435.5 nM (pChEMBL 6.360000133514404)
Descriptors: MW 364.37, ALogP 2.03, HBA 8, HBD 3, PSA 132.09, QED 0.36
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: FYSWLIFIYIVHPI-APGHIGFGSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from VBC E3 ligase (unknown origin) binary complex by 19F NMR assay
Measurement: IC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1036.69
Compound (SMILES): O=C(Cn1sc2cc(F)ccc2c1=O)Nc1cccc(Cl)c1
InChIKey: XWNZYPBOZKMGBM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.77, ALogP 3.49, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): COC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@]1(O)S(=O)(=O)Nc1ccccc1C(N)=O
InChIKey: QITPERIFNPZNMR-JRROOKDNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate incubated for 10 mins prior to testing by spectrophotometry based esterase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.37, ALogP -3.17, HBA 10, HBD 6, PSA 205.71, QED 0.27
Compound (SMILES): N[C@H]1CCN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1
InChIKey: KNURDJSPJNPJSP-HNNXBMFYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 425.87, ALogP 4.76, HBA 4, HBD 2, PSA 70.83, QED 0.5
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)C2=CC(c3cncs3)=CC3NC(=O)NC23)CC1
InChIKey: FDUBEQJJJJLROH-IUJVBWKQSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.52, ALogP 1.61, HBA 6, HBD 3, PSA 101.58, QED 0.58
Compound (SMILES): Nc1nccc(-c2sc(C3COCCN3)nc2-c2cc(Cl)cc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIKey: OZNNKHBCZMWGHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His-tagged human recombinant B-Raf V600E mutant (448 to 723 residues) expressed in Escherichia coli BL21 (DE3) by Lanthascreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 583.02, ALogP 4.38, HBA 9, HBD 3, PSA 132.12, QED 0.31
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc(OCC3CCOCC3)c12
InChIKey: KKBIMZUEOUDERI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.95, ALogP 4.48, HBA 6, HBD 2, PSA 95.16, QED 0.44
Compound (SMILES): [11CH3]Sc1cccc(C(=O)NC[C@H]2CCCN2CCc2ccccc2)c1
InChIKey: LABFIALYPYPGFW-RQCQXWEWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.52, ALogP 3.85, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1ccccc1C1=NN(c2ccccn2)C(=O)C1
InChIKey: FHBSBNDBGZHUGX-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 267.29, ALogP 2.23, HBA 4, HBD 0, PSA 54.79, QED 0.86
Compound (SMILES): COc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1
InChIKey: CWKZDPNAZMGPKA-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.5, ALogP 2.83, HBA 6, HBD 0, PSA 50.6, QED 0.66
Compound (SMILES): Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCOCC3)ncc12
InChIKey: HYJYZPKAGJRUOU-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.43, ALogP 4.5, HBA 6, HBD 1, PSA 63.17, QED 0.61
Compound (SMILES): CC(=O)Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)ccc12
InChIKey: RJEOZKIUSOFSDC-LIRRHRJNSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 28.21 nM (pChEMBL 7.550000190734863)
Descriptors: MW 532.91, ALogP 3.99, HBA 7, HBD 4, PSA 129.62, QED 0.31
Compound (SMILES): CC(O)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: ISJVOEOJQLKSJU-QURBUZHQSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in human HEK293 cells membrane vesicles assessed inhibition of BCRP- mediated transport of 3[H]-E1S for 1 mins using [3H]-estrone sulfate as substrate by liquid scintillation counter analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 721.65, ALogP 4.55, HBA 13, HBD 1, PSA 124.93, QED 0.21
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C=O)CC4)cc3)oc12
InChIKey: KUMIQUXPTHNLCR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.4, ALogP 2.16, HBA 7, HBD 2, PSA 103.45, QED 0.65
Compound (SMILES): Brc1cnc2cn[nH]c2c1
InChIKey: FONNZZMIJPHSJP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 198.02, ALogP 1.72, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CC(C)N(C/C=C/c1ccc(C#N)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ADNHSJXDFFWJOQ-QJWROOJOSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 449.52, ALogP 1.32, HBA 10, HBD 3, PSA 146.34, QED 0.49
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@@]2(C[C@@H](c3ccccc3)CO2)[C@@H]1c1ccccc1
InChIKey: WQMWJTVNWVDSSB-IUAQSZDVSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 441.57, ALogP 5.97, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1Nc1c(Cl)cc(-c2c[nH]nn2)cc1Cl
InChIKey: XERURVSUGNCFNS-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21(DE3) by PAGE based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 349.18, ALogP 4.22, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)NCCOCCO)c(=O)c3ccccc32)cc1Cl
InChIKey: QXEBJDZBJLDKFQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 534.95, ALogP 0.6, HBA 10, HBD 3, PSA 150.12, QED 0.29
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cccc(O)c1
InChIKey: PFWOBCXGNINIKI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 277.32, ALogP 3.73, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CN(C)CC[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
InChIKey: IUAHLCPCSXNWCB-IBGZPJMESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 519.61, ALogP 4.79, HBA 5, HBD 2, PSA 79.26, QED 0.47
Compound (SMILES): N#Cc1ccc(-n2ccc(CCNC(=O)c3ccc(F)cc3)n2)cc1C(F)(F)F
InChIKey: DYOSRHUKNILBHU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.35, ALogP 3.87, HBA 4, HBD 1, PSA 70.71, QED 0.66
Compound (SMILES): Cc1ccc(NCC(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1
InChIKey: JKMNTQGBWHRJPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 560.54, ALogP 6.8, HBA 8, HBD 3, PSA 114.2, QED 0.18
Compound (SMILES): O=c1oc2cc(-c3ccn4ncnc4c3)ccc2n1Cc1ccc(F)cc1
InChIKey: WWTLDJYYZLLTDQ-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 RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 4436 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.35, ALogP 3.49, HBA 6, HBD 0, PSA 65.33, QED 0.49
Compound (SMILES): CC(=O)N1c2ccc(C#N)cc2[C@H](Nc2ccc(C#N)cn2)C[C@@H]1C
InChIKey: QFWAREJQWKNGTQ-YVEFUNNKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.38, ALogP 3.12, HBA 5, HBD 1, PSA 92.81, QED 0.91
Compound (SMILES): Nc1nc2c(ncn2CCN(CCOc2ccc3ccccc3c2)S(=O)(=O)c2ccc(NO)cc2)c(=O)[nH]1
InChIKey: JULPVHUTVYBFPK-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12V RAS mutant (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 535.59, ALogP 2.43, HBA 10, HBD 4, PSA 168.46, QED 0.2
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ncc(Oc3ccccc3)cc2C)C1
InChIKey: YHKDRHBXDSJIFI-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST-tagged human BTK expressed in Sf21 cells assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate in presence of ATP measured for 2 hrs by microplate reader assay
Measurement: Ki = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 554.63, ALogP 5.38, HBA 7, HBD 2, PSA 116.76, QED 0.31
Compound (SMILES): CC[N+]1(C)CC[C@@H](Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: JEEPFBBOIOUSHP-YEXHEYCPSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): C=CC(=O)N1CCC(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(C)c4)c23)CC1
InChIKey: JNBVGQVTELBVGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 535.69, ALogP 6.05, HBA 4, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1O)Nc1ccc2oc3ccccc3c(=O)c2c1
InChIKey: FVNXOTXETFOQFQ-BJMVGYQFSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Synuclein (unknown origin) aggregation assessed as aggregation inhibitory ratio by measuring relative fluorescence intensity and measured after 72 hrs by ThT flourescence assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 373.36, ALogP 4.01, HBA 5, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCC#N)CCC3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: IRWZDPODCYWMBR-VAMGGRTRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 397.56, ALogP 5.7, HBA 4, HBD 2, PSA 73.48, QED 0.6
Compound (SMILES): CCN(c1ccccc1)c1n/c(=N\Cc2ccc(-c3ccccc3)o2)ss1
InChIKey: USOABWYTGIGCFB-LSDHQDQOSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of VISTA (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 393.54, ALogP 5.72, HBA 6, HBD 0, PSA 41.63, QED 0.39
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3cccnc3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1cccc(NC(=O)c2cccnc2)c1
InChIKey: GCTCPNHMOPKFIC-LJEIBCANSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 563.61, ALogP 4.48, HBA 8, HBD 2, PSA 114.91, QED 0.35
Compound (SMILES): CCC(=O)NNC(=O)c1csc2ncc(-c3ccc(C)cc3)n12
InChIKey: VNEUERRAUAGHGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR incubated for 40 to 45 mins and measured after 15 mins by Kinase-Glo Max assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 328.4, ALogP 2.54, HBA 5, HBD 2, PSA 75.5, QED 0.73
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Br)c(Cl)cc2c1=O)c1cccc(-c2ccc3[nH]ncc3c2)c1
InChIKey: PCPKMNYYNQOYDA-RKQBMHSKSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 666.96, ALogP 3.43, HBA 8, HBD 5, PSA 168.02, QED 0.15
Compound (SMILES): COc1cccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c1
InChIKey: MYISOQXSDQHERI-UXBLZVDNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.3, ALogP 1.82, HBA 5, HBD 1, PSA 83.91, QED 0.85
Compound (SMILES): CCCCOc1c(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
InChIKey: VXYALBNZTFRWKJ-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.5, ALogP 5.25, HBA 6, HBD 1, PSA 86.73, QED 0.52
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc(F)cc1
InChIKey: PFOKBIHGJCPFDD-UVTDQMKNSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.29, ALogP 2.76, HBA 3, HBD 2, PSA 53.49, QED 0.83
Compound (SMILES): O=c1[nH]cc(SCc2ccc(S(F)(F)(F)(F)F)cc2)[nH]c1=O
InChIKey: QEDDZONQESPDIR-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 360.33, ALogP 4.01, HBA 3, HBD 2, PSA 65.72, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1F)Nc1ncn(-c2ccccc2)n1
InChIKey: RZWWKMOLPOJZMS-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.31, ALogP 2.59, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): N#Cc1ccccc1CC(=O)N[C@@H](C[C@@H]1COc2ccccc21)B(O)O
InChIKey: KWRFMDRJZZNMLU-QAPCUYQASA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 350.18
Compound (SMILES): CCCNc1ncc2cn(-c3ccc(OC)cc3)c(=O)c(-c3ccc(Br)cc3)c2n1
InChIKey: XCDDKEHJUHPPAE-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of ATP
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 465.35, ALogP 5.04, HBA 6, HBD 1, PSA 69.04, QED 0.43
Compound (SMILES): Nc1ccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: KMGCPKDAPLNDRR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.54, ALogP 7.36, HBA 7, HBD 3, PSA 88.75, QED 0.21
Compound (SMILES): c1ccc2c(c1)[nH]c1c(-c3ccoc3)nccc12
InChIKey: YZGQXRBMHCBBNQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 75 mins by UV absorbance based analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 234.26, ALogP 3.98, HBA 2, HBD 1, PSA 41.82, QED 0.54
Compound (SMILES): CC(=O)c1ccc(N2CCN(CCC(=O)Nc3nc4c(C)cccc4s3)CC2)cc1
InChIKey: LVMJSGWUSMSUOD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 422.55, ALogP 3.96, HBA 6, HBD 1, PSA 65.54, QED 0.61
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc5c4CCC5)C(O)(O)[C@]23N1
InChIKey: UZYWINVHBDLFQB-FEHLYQECSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 496.53, ALogP -2.48, HBA 7, HBD 8, PSA 193.97, QED 0.16
Compound (SMILES): Cc1cc2cc(Nc3ncnc4ccc(N)cc34)ccc2[nH]1
InChIKey: UNAXUDDDHXNMQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 289.34, ALogP 3.75, HBA 4, HBD 3, PSA 79.62, QED 0.49
Compound (SMILES): COc1ncc(NC(=O)c2cc(C(=O)c3c(F)cccc3Cl)c[nH]2)cn1
InChIKey: ROZWXHIPKBZICW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.76, ALogP 3.09, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(c3nnc(-c4ccccc4)[nH]3)CC2)nc1C
InChIKey: KOVPZZHAMJJBJY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of 2-MeS-ADP induced P2Y12 (unknown origin) signalling expressed in CHO cells membrane incubated for 45 mins by 35S-GTPgammaS assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 416.49, ALogP 3.61, HBA 7, HBD 1, PSA 107.79, QED 0.63
Compound (SMILES): O=C(NO)c1ccc(COC(=O)N2CCC(N3CC(c4ccccc4)(c4ccccc4)C3=O)CC2)cc1
InChIKey: NNGWSDOSGXOCJL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG/His-tagged HDAC1 expressed in Sf9 insect cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 499.57, ALogP 3.74, HBA 5, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): C=CC(=O)NCC(=O)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: ORMMTIZGCZXGDF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human TG2 expressed in Escherichia coli assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate by colorimetric assay
Measurement: Ki = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.46, ALogP 0.97, HBA 4, HBD 1, PSA 86.79, QED 0.77
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c2OC(Oc2cccc(Cl)c2)CC3=O)[C@@H](O)C1
InChIKey: RGIQYONUNMHGRC-GTDUKUAFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 419.86, ALogP 2.9, HBA 7, HBD 3, PSA 99.46, QED 0.7
Compound (SMILES): Nc1nc(NCCc2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: QMFIRWORTIXIRD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells incubated for 120 mins and measured by by scintillation counting assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 330.4, ALogP 3.05, HBA 6, HBD 2, PSA 81.65, QED 0.59
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4cnc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c(Cl)c4)ncc3F)cc2n1C(C)C
InChIKey: FNJXZHWYKAGWOU-YVGXBJCXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 = 205.1 nM (pChEMBL 6.690000057220459)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(-c2cnn(C)c2)c2cc[nH]c2n1
InChIKey: IDTXZVZQHQAJQE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 173.25 nM (pChEMBL 6.760000228881836)
Descriptors: MW 501.64, ALogP 3.33, HBA 9, HBD 2, PSA 90.37, QED 0.42
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: OZEMXWFOJLMIBZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 573.64, ALogP 6.94, HBA 6, HBD 1, PSA 90.29, QED 0.21
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: OJOKCOBLTKVPIF-MMMWBQJCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 > 11110 nM (pChEMBL 4.953999996185303)
Descriptors: MW 1920.31
Compound (SMILES): O=C([C@H](Nc1cc(F)cc(Cl)c1)C1CC1)N1CC[C@@H]2CCN(c3ncnc4[nH]ncc34)C[C@@H]21
InChIKey: UJVHUROLCQSIID-QTJFZDIUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.95, ALogP 3.46, HBA 6, HBD 2, PSA 90.04, QED 0.59
Compound (SMILES): Cc1cc(-c2ccnc3cc(O)ccc23)ccc1O
InChIKey: QXFYDRYRLOHSBD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 by Isothermal titration calorimetry
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 251.29, ALogP 3.62, HBA 3, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): Cc1cnc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3ncccc34)CC2)n1C
InChIKey: BSZCBLUQDHMLKX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 388.48, ALogP 2.44, HBA 6, HBD 1, PSA 70.05, QED 0.55
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3ccc(C(F)(F)F)cc23)n[nH]1
InChIKey: WICJBABMBKPJFJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 434.37, ALogP 5.31, HBA 5, HBD 3, PSA 78.52, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1CCC2(CCN(CC)C2)C1
InChIKey: WHBXBNOFYROYIV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 706.67, ALogP 7.13, HBA 9, HBD 1, PSA 98.16, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: IRPHBGJGYPUWOH-UPWGGSGZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2106.52
Compound (SMILES): COc1cc(-c2ccc(Cl)c(C)c2)ccc1N(C(C)=O)c1ccc(S(=O)(=O)Nc2ccon2)cn1
InChIKey: KTRCOQJTXRHNGC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by PatchXpress assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 512.98, ALogP 5.19, HBA 7, HBD 1, PSA 114.63, QED 0.36
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(F)cc2C)C1
InChIKey: PPFBMGWIQRMOAP-OQHSHRKDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.44, ALogP 3.3, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCCNc1nccc(-c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)c(CO)nc23)c1Cl
InChIKey: QGJXABHATSMIPN-ORAYPTAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.01, ALogP 2.72, HBA 9, HBD 4, PSA 138.1, QED 0.41
Compound (SMILES): CCc1cc2ncc(CN3CCc4nc(C(=O)NC)ccc4C3)cc2[nH]c1=O
InChIKey: PYZXOAIEYXKOIA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 377.45, ALogP 1.8, HBA 5, HBD 2, PSA 90.98, QED 0.72
Compound (SMILES): COc1cc2c(c(C)c1C)N1C(=O)CC3=CC=CC(C2=O)C31
InChIKey: HXCWTCXNJPYOGC-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse 293T Cells incubated for 48 hrs by QUANTI-blue assay
Measurement: EC50 = 72330 nM (pChEMBL 4.139999866485596)
Descriptors: MW 295.34, ALogP 2.73, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)N1CCOCC1)C2
InChIKey: AWASMZLLTPEXPS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 452.49, ALogP 3.57, HBA 6, HBD 0, PSA 80.93, QED 0.6