lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1c2ccc(NCc3ccc(-c4noc(CC(=O)NO)n4)cc3)cc2C(O)N2CCc3c([nH]c4ccc(O)cc34)C12
InChIKey: CQTKEIYMOQMIDY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 567.61, ALogP 3.58, HBA 10, HBD 6, PSA 163.01, QED 0.13
Compound (SMILES): Cn1c(C(=O)NC2(C)CS(=O)(=O)C2)nc2ccc(Oc3ncc(F)cc3OCC(F)F)cc21
InChIKey: HKHQXNDOSURVFQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in baculovirus infected Sf9 cells using diolein/13C oleoyl-CoA as substrate by measuring [13C]18-triolein production by LC/MS/MS analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 484.46, ALogP 2.46, HBA 8, HBD 1, PSA 112.41, QED 0.55
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2nnco2)c1
InChIKey: ZPMGAVSDAVWIKZ-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.4, ALogP 3.11, HBA 8, HBD 1, PSA 128.65, QED 0.74
Compound (SMILES): CNC1=NC(=O)C2(CCCc3ccccc32)c2nc(C(F)(F)F)ccc21
InChIKey: UYQFYSOVILRLFD-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 359.35, ALogP 3.23, HBA 3, HBD 1, PSA 54.35, QED 0.79
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccccc32)cc1F
InChIKey: IEGIYGXXOGDPOL-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 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 405.45, ALogP 5.04, HBA 3, HBD 2, PSA 44.37, QED 0.58
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCC23CC4CC(CC(C4)C2)C3)n1
InChIKey: WMEPCOXZABUPMK-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.5, ALogP 3.45, HBA 5, HBD 2, PSA 75.6, QED 0.85
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc3ccccc3c2)c2ccccc21.[Br-]
InChIKey: SBLBKUZNZPRWCR-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 = 97.87 nM (pChEMBL 7.010000228881836)
Descriptors: MW 647.64, ALogP 8.6, HBA 2, HBD 2, PSA 49.94, QED 0.13
Compound (SMILES): Cl.O=S(=O)(C1CC1)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21
InChIKey: WNUCYSRRSOPZJD-OZYANKIXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 470.51, ALogP 2.88, HBA 8, HBD 1, PSA 94.7, QED 0.45
Compound (SMILES): CCCCCCCNCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: MIMCVARRNUQFSS-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 320.48, ALogP 5.89, HBA 1, HBD 2, PSA 27.82, QED 0.47
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccncn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: LRJDQOUQIKRAFE-DEOSSOPVSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.59, ALogP 2.56, HBA 8, HBD 3, PSA 112.5, QED 0.4
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ncccc23)C1
InChIKey: SZMIGDNVDMGHAE-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 403.41, ALogP 3.92, HBA 6, HBD 2, PSA 74.17, QED 0.69
Compound (SMILES): CC(Nc1nc(-c2cccc(N(C)C)c2)cnc1N)c1ccccc1
InChIKey: WLNKURYLSFZCLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 333.44, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: PIWFOQOQSPREOH-JQDXOUOASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1746
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC5CC(C4)N5C)cc3)ncc12
InChIKey: LIUOHDYYNCNQLT-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.56, ALogP 3.85, HBA 7, HBD 1, PSA 66.29, QED 0.68
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)cc1
InChIKey: VGZCUIGNJPITTG-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.45, ALogP 2.84, HBA 7, HBD 1, PSA 82.05, QED 0.56
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)c3c(cnc4nc5ccccc5n34)C[C@@H]12
InChIKey: WIEBIROKHQSHHC-UKOYLDOISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53792
Assay: Inhibition of SGLT2-mediated glucose uptake in rat NRK-52E cells assessed as reduction in glucose uptake preincubated with 33 mM glucose for 6 hrs followed by compound addition and measured after 24 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 413.57, ALogP 5.22, HBA 4, HBD 1, PSA 50.42, QED 0.51
Compound (SMILES): O=C(c1cnc(N2CC[C@H](O)C2)s1)N1CCC(c2ccccc2)C1
InChIKey: ACVCALUQTLPONH-LOACHALJSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 343.45, ALogP 2.34, HBA 5, HBD 1, PSA 56.67, QED 0.93
Compound (SMILES): C=CC[n+]1cn(C[C@H](Cc2ccccc2)NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.[Br-]
InChIKey: JFSAOPQUHRHONI-BQAIUKQQSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.52, ALogP 6.59, HBA 2, HBD 2, PSA 49.94, QED 0.15
Compound (SMILES): COc1cc2c(cc1OCCN(C)C)c(=O)n(CCN(C)C)c1c3cc4c(cc3ccc21)OCO4
InChIKey: CVLPRGUDOKXPQK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 477.56, ALogP 3.55, HBA 8, HBD 0, PSA 65.4, QED 0.36
Compound (SMILES): c1ccc(Sc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: YDVIQFLZBZMQGF-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.54, ALogP 4.86, HBA 5, HBD 2, PSA 75.18, QED 0.38
Compound (SMILES): CC[C@@H]1CN(c2nc(=O)n(C)c3c2nc(C)n3C[C@@H]2CCCO2)[C@@H](C)CN1C(c1ccc(C(F)(F)F)cc1)C1CC(F)(F)C1
InChIKey: IUCICVFDULUULJ-DTOQHFNFSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of recombinant human DGKalpha using DLG as substrate preincubated with compound followed by substrate addition and measured after 90 mins in presence of ATP by ADP-Glo reagent based analysis
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 622.68, ALogP 5.71, HBA 8, HBD 0, PSA 68.42, QED 0.31
Compound (SMILES): C[C@H](c1cccnc1N)N(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC(C)(c3csc(N)c3C#N)C2)c1C#N
InChIKey: SRXNCXPRFAPSBE-CVOJIUGNSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 90 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 602.74, ALogP 3.77, HBA 12, HBD 2, PSA 157.24, QED 0.39
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN1CCC(C(=O)Nc2ccccc2N)C1
InChIKey: SDJQNDSKULTWDM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 522.65, ALogP 5.69, HBA 6, HBD 2, PSA 89.71, QED 0.27
Compound (SMILES): CCCCCCCCCc1cc(OCC)cc(=O)[nH]1
InChIKey: IGYUUJJTNGRZST-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 265.4, ALogP 4.07, HBA 2, HBD 1, PSA 42.09, QED 0.65
Compound (SMILES): Cc1ccc(C2CCCCCC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N)n3)CC2)c1
InChIKey: CWAIIUKGENXYFV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.57, ALogP 3.83, HBA 6, HBD 2, PSA 111.38, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C1CC1
InChIKey: ZYVDAOLGVWPUCT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 461.53, ALogP 4.69, HBA 5, HBD 2, PSA 88.39, QED 0.33
Compound (SMILES): COCCn1cc(CNC(=O)c2cccc(NC3=NS(=O)(=O)N=C3N[C@@H](c3ccc(C)o3)C(C)(C)C)c2O)nn1
InChIKey: KPVPZIKYBQCQJN-NRFANRHFSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 572.65, ALogP 2.31, HBA 11, HBD 4, PSA 185.33, QED 0.28
Compound (SMILES): Cc1cc(C#Cc2ccccc2)cnc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIKey: DBZOSTUBWHFNIV-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK-1 channel expressed in CHO cells by thallium flux assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.95, ALogP 6.04, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNC(=O)C2)cc(C(F)(F)F)c1C#N
InChIKey: QCLBNNBNLNKBFB-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 407.42, ALogP 3.37, HBA 6, HBD 2, PSA 81.05, QED 0.76
Compound (SMILES): C=CC(=O)N[C@@H]1CCCN(c2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: ZPBSHSVENPGZBZ-QGZVFWFLSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.5, ALogP 3.26, HBA 8, HBD 3, PSA 118.29, QED 0.49
Compound (SMILES): CC(O)C#Cc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIKey: MGPFZMDUCXUDGI-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 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 416.87, ALogP 0.71, HBA 8, HBD 2, PSA 102.28, QED 0.6
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3cc(Cl)ccn23)n1
InChIKey: HXUCFPZSRWJRRN-AAEUAGOBSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 331.78, ALogP 2.77, HBA 5, HBD 2, PSA 54.25, QED 0.77
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCc3ccc(C(F)(F)F)cc3)cc2o1
InChIKey: KKCRTLNHJNFTCZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.28, ALogP 5.44, HBA 3, HBD 1, PSA 42.24, QED 0.48
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNCc4cccnc4)ccc3OC)c12
InChIKey: JAPURHPQFSPYDV-DEOSSOPVSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 539.68, ALogP 4.87, HBA 9, HBD 4, PSA 123.14, QED 0.17
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccccc5s4)C3)nc2C(N)=O)cn1
InChIKey: DHXQLCYJTLZKMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.48, ALogP 2.27, HBA 9, HBD 2, PSA 114.85, QED 0.52
Compound (SMILES): COc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: WDCATZZRIAVXBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 420.43, ALogP 1.81, HBA 10, HBD 2, PSA 137.22, QED 0.48
Compound (SMILES): c1cc2c(cc1-c1cnc3[nH]nc(-c4ccc(N5C[C@@H]6C[C@H]5CO6)cc4)c3c1)CC[C@@H](N1C3COCC1C3)CC2
InChIKey: DRKSPDYQZHTBJK-GZSXQWQESA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 533.68, ALogP 4.99, HBA 6, HBD 1, PSA 66.51, QED 0.37
Compound (SMILES): COc1cc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)ccn1
InChIKey: HJUSYDIJANMTDQ-JCNLHEQBSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 398.51, ALogP 2.81, HBA 8, HBD 4, PSA 104.22, QED 0.59
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(C(F)(F)COc2ccc(F)c(F)c2)cn1
InChIKey: CQPGHUXMAREPEM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.34, ALogP 3.25, HBA 5, HBD 1, PSA 77, QED 0.61
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ncccc1-c1ccc(F)cc1
InChIKey: IAJNCHAFXKUJPP-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin)
Measurement: IC50 = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.26
Compound (SMILES): CN1CCN(Cc2cccc(-c3c(-c4cnn(C)c4)oc4ncnc(Oc5ccc(NC(=O)c6cn(C)n(-c7ccc(F)cc7)c6=O)cc5)c34)c2)CC1
InChIKey: UIMOJZZEIAYZQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 713.77, ALogP 5.71, HBA 12, HBD 1, PSA 128.48, QED 0.2
Compound (SMILES): CCOC(=O)c1nn(-c2ccnc(N[C@@H]3CCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1ccccc1
InChIKey: SJPWDQQWDOKTIE-MHNQQFQPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 472.55, ALogP 3.43, HBA 8, HBD 1, PSA 102.24, QED 0.5
Compound (SMILES): S=C1Cc2ccc(-c3ccccc3)cc2N1
InChIKey: HOQRFMWZLNQZTA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 225.32, ALogP 3.65, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=C([C@@H]1CCCC[C@H]1c1cccnc1)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1
InChIKey: JJHLQRRELJFTBC-LEWJYISDSA-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 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 446.55, ALogP 3.12, HBA 6, HBD 1, PSA 88.32, QED 0.67
Compound (SMILES): CCOC(=O)[C@@H](CCC(=O)OCCN1CCOCC1)NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(C)C
InChIKey: QHFCDZUDWSMSHY-RMOXYHNMSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 620.7, ALogP 0.37, HBA 11, HBD 4, PSA 181.83, QED 0.14
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1cccc2c1c(C)cn2[C@H](C)C1CCN(CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: UADPXLOHTIJUDT-SBLNJVIPSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1019.37
Compound (SMILES): COc1cccc(/C=C/c2nc3cc(OC)cc(OC)c3c(=O)[nH]2)c1
InChIKey: NFMRBKWKDFTJAU-BQYQJAHWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD2 (349 to 460 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.36, ALogP 3.12, HBA 5, HBD 1, PSA 73.44, QED 0.77
Compound (SMILES): CCOc1ccc(NC(=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: NWKQOZKYTPJBEJ-VODCPLTESA-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 = 10820 nM (pChEMBL 4.96999979019165)
Descriptors: MW 528.69, ALogP 6.29, HBA 5, HBD 1, PSA 96.26, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: IISLQUZSYDXOLU-GFCCVEGCSA-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 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 355.42, ALogP 3.42, HBA 6, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): Cl.Cl.Cl.NC1CCN(C2CCN(c3ncc4cc3C(=O)N([C@H]3CC[C@@H](N)CC3)CCCCCN3/C(=N/S4(=O)=O)Sc4c(Cl)ccc(O)c43)CC2)CC1
InChIKey: HCPAZSMHVQBPRZ-NGVBGSKVSA-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 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 731.39, ALogP 4.39, HBA 11, HBD 3, PSA 161.69, QED 0.41
Compound (SMILES): COC(=O)Cn1c2ccc(C)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: ZDXPWURSHAQYBC-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 = 41470 nM (pChEMBL 4.380000114440918)
Descriptors: MW 339.39, ALogP 3.26, HBA 5, HBD 0, PSA 57.53, QED 0.54
Compound (SMILES): Nc1cc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cnc1-c1nnc(C(O)C(F)(F)F)o1
InChIKey: LFAWOLKBIDEZBO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 484.33, ALogP 3.04, HBA 9, HBD 2, PSA 141.43, QED 0.52
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCSCC3)cc2)ncc1Cl
InChIKey: HYDFCKMTYGTGAI-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 498.01, ALogP 4.56, HBA 7, HBD 4, PSA 111.28, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1nc(O[C@@H]2CCOC2)c2sccc2n1
InChIKey: AKSWSDIYPJEDNP-SNVBAGLBSA-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 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 360.37, ALogP 2.65, HBA 7, HBD 1, PSA 86.23, QED 0.77
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(C(C)(C)C)c2)n1
InChIKey: HMAYLZLGBDCBIH-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.48, ALogP 3.74, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): CSc1ccccc1C(=O)NCCCCCCCN(CC(=O)NCc1ccccc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: UTYXROQMSGWMRM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.79, ALogP 5.61, HBA 5, HBD 2, PSA 81.75, QED 0.17
Compound (SMILES): COc1ccccc1[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: DALUFCXTLOMVAP-UVRIAXKXSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using DabcylKTSAVLQSGFRKME-Edans amide as substrate measured for 1 hrs by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 555.65, ALogP 1.16, HBA 8, HBD 5, PSA 180.36, QED 0.22
Compound (SMILES): O=C(NC[C@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO)c1ccccc1
InChIKey: FDNQLLALRBMCNG-NDEPHWFRSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 513.59, ALogP 2.74, HBA 6, HBD 3, PSA 100.13, QED 0.23
Compound (SMILES): O=C(/N=c1\sccn1Cc1ccccc1)c1n[nH]c2ncccc12
InChIKey: QMXBBNSLBNEBQQ-ZPHPHTNESA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 incubated for 40 mins in presence of ATP by Eurofins kinase profiler method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 335.39, ALogP 2.61, HBA 5, HBD 1, PSA 75.93, QED 0.63
Compound (SMILES): COc1ccc(S(=N)(=O)/C=C/c2ncccc2Cl)nc1
InChIKey: ASLBSMLGRNTBEJ-SOFGYWHQSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 309.78, ALogP 3.22, HBA 5, HBD 1, PSA 75.93, QED 0.94
Compound (SMILES): Cc1onc(NS(=O)(=O)c2c[nH]c3cc(Cl)c(Cl)cc23)c1Cl
InChIKey: LZFNONRJFJTXBZ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Inhibition of full length GPR17 (unknown origin) stably expressed in human 1321N1 cells incubated for 15 mins by cAMP based HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 380.64, ALogP 4.23, HBA 4, HBD 2, PSA 87.99, QED 0.71
Compound (SMILES): FC(F)COc1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: PFFGWEAFYGGDLE-JSGCOSHPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 377.37, ALogP 2.76, HBA 6, HBD 2, PSA 63.48, QED 0.69
Compound (SMILES): CSc1ccc(C(=O)O)cc1NS(=O)(=O)c1cc(Cl)ccc1C
InChIKey: PLPJICZLPKGFJU-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 371.87, ALogP 3.87, HBA 4, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: IOTWVWZBFPTAAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 945.09, ALogP 2.75, HBA 15, HBD 3, PSA 213.78, QED 0.07
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cc2cc(Br)ccc2cc1O
InChIKey: USUULKVWFHEZMM-QPJQQBGISA-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 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 559.01, ALogP 5.01, HBA 5, HBD 4, PSA 102.15, QED 0.27
Compound (SMILES): O=C([C@H]1CCCC[C@@H]1c1ccccc1)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1
InChIKey: FPRPKRNRTCFBRF-YADHBBJMSA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 445.56, ALogP 3.72, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccccc3Br)[nH]c(=O)c2CN1Cc1cccc(C#N)c1
InChIKey: DRTURRHWKYAVLR-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 = 349.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 464.37, ALogP 3.96, HBA 5, HBD 2, PSA 84.81, QED 0.6
Compound (SMILES): NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCC[C@H]4C(=O)Cl)cc3Cl)cc2)nc2ccncc12
InChIKey: QFEYYWOHDJZULR-MHZLTWQESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 572.45, ALogP 4.71, HBA 6, HBD 2, PSA 118.28, QED 0.12
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)N3CC4(C3)CN(C(=O)NCCOCCOCCNC(=O)CCN3CCC(NC(=O)c5cc(Cl)c(N)c6c5OCC6)CC3)C4)CC2)c2c1CCO2
InChIKey: PBTVGNYQSXRLRR-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 = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 1146.18
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cn1
InChIKey: SUXLLQLSMDLJKI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in Flp-In-T-REx-293 cells co-expressing Galphai2 assessed as IBMX/forskolin-induced cAMP accumulation pretreated with compound for 10 mins followed by IBMX/forskolin induction and measured after 15 mins by FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 358.44, ALogP 3.31, HBA 6, HBD 1, PSA 73.7, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1)N(CC1CCCO1)C(=O)Cn1cnc2ccccc21
InChIKey: FAGSRMKAOASCPA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 474.61, ALogP 4.23, HBA 5, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccc(F)c(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FBQHUNWMLCACFB-YOEHRIQHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch-clamp assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 387.43, ALogP 3.43, HBA 6, HBD 2, PSA 63.48, QED 0.7
Compound (SMILES): COc1ccc(-c2[nH]c3cc(Cl)ccc3c2CNCCc2ccc(F)cc2)cc1
InChIKey: WCEBNOBTOZXSRG-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.9, ALogP 5.97, HBA 2, HBD 2, PSA 37.05, QED 0.37
Compound (SMILES): O=C(Nc1cc2[nH]ccc2cc1Cl)c1cnc2ccccc2c1
InChIKey: RPSQASVNOFYLPO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 321.77, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YRPRQUFAOKYCLD-GNNCTLNXSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.52, ALogP 4.45, HBA 3, HBD 1, PSA 71.44, QED 0.76
Compound (SMILES): Cc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: KBAGYLDLXJXBKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 458.99, ALogP 5.61, HBA 5, HBD 0, PSA 45.4, QED 0.38
Compound (SMILES): O=C1CN(c2c(O)cc(CN[C@H]3CCCOC3)cc2F)S(=O)(=O)N1
InChIKey: JZARRHCQFFVWPO-JTQLQIEISA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 359.38, ALogP -0.02, HBA 6, HBD 3, PSA 107.97, QED 0.7
Compound (SMILES): Cn1ncc(CC(=O)N(C(C(=O)NC23CC(C)(C2)C3)c2cccc(F)c2)C23CC(C)(C2)C3)c1-c1ccccc1
InChIKey: CSVVTLMZLPZEPM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.66, ALogP 5.34, HBA 4, HBD 1, PSA 67.23, QED 0.43
Compound (SMILES): O=C1CCCC2(CCN(c3cc(OCC(F)(F)F)ncn3)CC2)N1c1ccc(Cl)c(F)c1
InChIKey: XFNOBGBFOXWYDG-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human LTC4S assessed as conversion of LTA4-Me to LTC4-Me using GSH as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by HTRF analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.87, ALogP 4.77, HBA 5, HBD 0, PSA 58.56, QED 0.6
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c-2nn(CCc2ccccc2)c1C(=O)NCCCCCCC(=O)NO
InChIKey: HCQLTTVWRZFTHW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 555.68, ALogP 5.35, HBA 7, HBD 3, PSA 122.28, QED 0.12
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccncc3)cc12
InChIKey: TZUFPWVGRJEPQC-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.53, ALogP 3.36, HBA 5, HBD 4, PSA 116.34, QED 0.21
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc6ccccc56)n3)CCCC4)C2)C1
InChIKey: ORVBCNYYHBDBFR-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.55, ALogP 4.11, HBA 5, HBD 1, PSA 69.56, QED 0.62
Compound (SMILES): C[C@@]1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C5(C(F)F)CC5)c34)c(F)c2)OC1
InChIKey: SOSSJZICJXFJJF-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.45, ALogP 4.73, HBA 6, HBD 3, PSA 91.76, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)Nc1ccc2[nH]ccc2c1
InChIKey: MBKBIDKPWLHHAD-VMPITWQZSA-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 330.31, ALogP 4.84, HBA 1, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)(F)F)CC3)S(=O)(=O)N1
InChIKey: XOKRBZDSHIPOOM-SNVBAGLBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 425.4, ALogP 1.5, HBA 5, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): Cc1nc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: ZODMAKLNQQMOHA-HOJAQTOUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 506.56, ALogP 5.49, HBA 7, HBD 3, PSA 143.65, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: DJXYCLZVYVTLIQ-URXFXBBRSA-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 416.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCCc3ccccc3)cc2)cc1
InChIKey: JPZKMBXESWTNTJ-UHFFFAOYSA-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 577.73, ALogP 4.58, HBA 5, HBD 3, PSA 93.78, QED 0.15
Compound (SMILES): O=c1cccccc1OCCCCl
InChIKey: CVLMJJPKSLGEST-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 198.65, ALogP 2.05, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): [2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C1CCN(C)CC1
InChIKey: KYSCKYJNMTUJPA-SNZWJXEFSA-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 214.31, ALogP 2.98, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ncc(C(F)(F)F)s1)c1c[nH]c2cc(Cl)ccc12
InChIKey: PNVRYBZXXHHTFI-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Inhibition of full length GPR17 (unknown origin) stably expressed in human 1321N1 cells incubated for 15 mins by cAMP based HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 381.79, ALogP 4.1, HBA 4, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): O=c1nc(/C=C/c2cccnc2)n(Cc2ccc(I)cc2)c2ccccc12
InChIKey: HSFZFAUBLBVOFW-FMIVXFBMSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 465.29, ALogP 4.61, HBA 4, HBD 0, PSA 47.78, QED 0.41
Compound (SMILES): CCc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Br)c1
InChIKey: ISYQTZMDNGIGHX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 482.35, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.56
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: VWMBKKRTWIADIQ-NTYVCNSGSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 846.08, ALogP 7.74, HBA 10, HBD 3, PSA 175.43, QED 0.03
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(C3CCCC3)CC2)CC1
InChIKey: DCCTVOHAPVNITH-JKIUYZKVSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 503.61, ALogP 6.08, HBA 6, HBD 3, PSA 73.31, QED 0.44
Compound (SMILES): C=CS(=O)(=O)N1CCC(Nc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1
InChIKey: GEAQHBIIZYLLAO-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 467.56, ALogP 3.34, HBA 9, HBD 3, PSA 135.36, QED 0.46
Compound (SMILES): SCC1SCC2Nc3ccccc3N21
InChIKey: PBXWHODMWKJRIF-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 224.35, ALogP 2.25, HBA 4, HBD 2, PSA 15.27, QED 0.71
Compound (SMILES): O=C(Nc1c[nH]c2ccc(F)cc12)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1
InChIKey: GUBDMRYYNHKMLZ-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 417.27, ALogP 5.69, HBA 1, HBD 3, PSA 63.92, QED 0.37
Compound (SMILES): CCN(CC)c1ccc2nc3c4ccccc4/c(=N\CCCCC(=O)NCCCOc4ccc(C(=O)c5c(-c6ccc(O)cc6)sc6cc(O)ccc56)cc4)cc-3sc2c1
InChIKey: HJCIMBPDUUZFLH-QKSGADNCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as dissociation constant incubated for 2 hrs by competitive fluorescence polarization analysis
Measurement: Kd = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 835.06, ALogP 10.58, HBA 10, HBD 3, PSA 124.35, QED 0.04