lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C(C)C
InChIKey: XAZYRRXFVILDBA-WFJXPABVSA-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 344.46, ALogP 2.57, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): COc1cccc(N2CCN(c3ncnc4sc5c(c34)CCNC5)CC2)c1.O=C(O)C(F)(F)F
InChIKey: BYXPGECEFLUNAP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant N-terminal his-6 tagged human CK2alpha extracted from Escherichia coli C41 (DE3) cells using H-RRRDDDSDDD-NH2 as substrate incubated for 10 mins in presence of ATP by radiometric kinase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 381.51, ALogP 2.67, HBA 7, HBD 1, PSA 53.52, QED 0.75
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(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: HYNOMXBJDUOEKG-XWEOTMIPSA-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 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1718.98
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN1CCC[C@@H]1C(=O)O
InChIKey: QNWVSYAABQCCMZ-RMTZWNOUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.56, ALogP 5.39, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)[nH]1
InChIKey: KMHWSPFTHQCHHG-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.47, ALogP 6.19, HBA 3, HBD 2, PSA 62.71, QED 0.39
Compound (SMILES): C[C@H](N)C(=O)N1Cc2ccc(-c3cccc(-c4ccccc4)c3Cl)cc2C1.Cl
InChIKey: TTWXIPJFRINVOR-RSAXXLAASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.89, ALogP 4.86, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)NCc1ccc(C(=O)O)cc1)CO2
InChIKey: MUBAHYWKXAFUAJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.37, ALogP 2.88, HBA 4, HBD 2, PSA 84.86, QED 0.83
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc(F)nc3)n2)cc1
InChIKey: ZCCLMKOOHLUZIZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 407.33, ALogP 3.93, HBA 6, HBD 2, PSA 89.03, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc3ccccc3c2)c2ccccc21.[Br-]
InChIKey: NGBFVUDOJAJNMY-JMAPEOGHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 215.25 nM (pChEMBL 6.670000076293945)
Descriptors: MW 580.54, ALogP 7.87, HBA 2, HBD 2, PSA 49.94, QED 0.18
Compound (SMILES): O=C1CCC(Nc2cccc(N3CCN(CC4CCN(CC(=O)N5CCC(NC(=O)c6n[nH]cc6NC(=O)c6c(Cl)cccc6Cl)CC5)CC4)CC3)c2)C(=O)N1
InChIKey: RKEBQEQMPKZBRC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by manual-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 807.78, ALogP 3.44, HBA 10, HBD 5, PSA 175.11, QED 0.18
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc12
InChIKey: FWGMUNSSDVQONL-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 339.78, ALogP 3.57, HBA 2, HBD 3, PSA 87.98, QED 0.63
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2CN1Cc1cccc(C#N)c1
InChIKey: NFAYWTZJVHKBHN-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 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 453.47, ALogP 4.22, HBA 5, HBD 2, PSA 84.81, QED 0.6
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2c(c1)CC(=S)N2
InChIKey: WWKGUYAZTARTLF-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.31, ALogP 4.67, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CNCCc1c[nH]c2cc(F)cc(O)c12
InChIKey: VBYTWILYLYQWAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin) stably transfected in HEK293 cells assessed as increase in calcium flux measured after 50 mins by Fluo-4 DirectTM dye based FLIPR assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 208.24, ALogP 1.77, HBA 2, HBD 3, PSA 48.05, QED 0.72
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)ncc1-c1cccnc1
InChIKey: LGOBGCVTCKDREE-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 599.69, ALogP 5.45, HBA 9, HBD 1, PSA 124.34, QED 0.26
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3nc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: MNMCVOWDCBWUPL-OAHLLOKOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 501.42, ALogP 1.84, HBA 9, HBD 1, PSA 121.12, QED 0.46
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncc(Br)c4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: GJWZSGDMGLJAAO-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 768.59, ALogP 4.82, HBA 10, HBD 2, PSA 142.75, QED 0.24
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1coc(C2CC2)n1
InChIKey: DEEOIPUVSAFNFJ-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 527.67, ALogP 5.07, HBA 6, HBD 1, PSA 93.26, QED 0.42
Compound (SMILES): O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Oc3c[nH]c4ncc(Cl)cc34)cc2s1
InChIKey: DAWAOAPJVWCPRB-GDBMZVCRSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 25.84 nM (pChEMBL 7.590000152587891)
Descriptors: MW 414.92, ALogP 5.33, HBA 6, HBD 3, PSA 83.06, QED 0.42
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccc(F)cc3Br)cc2)c2ccc3ccccc3c2N1
InChIKey: XTNKVTJWHFNAIV-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 568.42, ALogP 5.69, HBA 4, HBD 2, PSA 95.58, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccc1F)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: DYTKPLPPFASZQS-PXNSSMCTSA-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 384.45, ALogP 2.9, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): Cc1nc(CCC2CCN(c3ccc(C(C)(C)C)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIKey: WSCLNMONMRKOTC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 454.57, ALogP 3.45, HBA 6, HBD 3, PSA 115.65, QED 0.59
Compound (SMILES): CC(c1c(Cl)ccc(F)c1Cl)c1c(Cl)[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: NVCAQBGYUDDZNM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by FRET based Z-Lyte kinase assay
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 492.81, ALogP 6.6, HBA 4, HBD 2, PSA 58.53, QED 0.32
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCC(C)(C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: FNPDXWQAWJHOBN-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 580.82, ALogP 5.36, HBA 8, HBD 0, PSA 74.27, QED 0.37
Compound (SMILES): COc1cn(Cc2ccc(F)c(-c3ccc(O)cc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: OCDLZYPNLUDLTE-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 503.92, ALogP 4.71, HBA 8, HBD 1, PSA 95.06, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CC[C@H]3C[C@@H]4CO[C@H](c5ccccc5)[C@]42O3)cc1
InChIKey: WBDLXKAGQZAKRT-HCDQBCAYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Abz-Thr-Ile-Nle-Phe-(p-NO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by spectrofluorometric assay
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 678.85, ALogP 5.12, HBA 8, HBD 2, PSA 123.63, QED 0.26
Compound (SMILES): CC(C)c1cccc(=O)c(OCc2ccccc2C(F)(F)F)c1
InChIKey: OYKUTWQHMNBITQ-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 322.33, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): O=C(O)c1ccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1
InChIKey: YFEDGCJKIJTIRQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 501.41, ALogP 6.52, HBA 5, HBD 1, PSA 75.8, QED 0.38
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)NC3CCNCC3)c2)c1)Nc1cccc2ccccc12
InChIKey: JETJKERZZCRLQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 454.53, ALogP 4.15, HBA 5, HBD 4, PSA 100.08, QED 0.36
Compound (SMILES): COc1cccc(CN2CCc3[nH]c(=O)n(Cc4ccc(C(F)(F)F)cc4)c(=O)c3C2)c1
InChIKey: HPLPGFTZKHMCNU-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP using FITC-casein as substrate assessed as increase in proteolytic activity preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.44, ALogP 3.17, HBA 5, HBD 1, PSA 67.33, QED 0.66
Compound (SMILES): Cc1c(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)cnn1C
InChIKey: GJVOFOWHDDUYLT-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 405.51, ALogP 3.51, HBA 7, HBD 1, PSA 79.18, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(-c3cnc(C(=O)NCC(=O)O)c(O)c3)on2)cc1
InChIKey: XCZOYMYMPLIWNO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 4318 nM (pChEMBL 5.369999885559082)
Descriptors: MW 353.33, ALogP 2.23, HBA 6, HBD 3, PSA 125.55, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)NCc3cn(-c4cc(-c5cccc(C(F)(F)F)c5)ccn4)nn3)cs2)cc1
InChIKey: BWTGYGZPWOAMPZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 559.4 nM (pChEMBL 6.25)
Descriptors: MW 584.61, ALogP 4.81, HBA 9, HBD 1, PSA 119.73, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: KIPUVKCDXWLVRR-MMHZRLSWSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 4361.19
Compound (SMILES): Cc1ccccc1C#Cc1cc2c(C(=O)NO)cccc2[nH]1
InChIKey: DBLLOHOZLZIYRB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 (1 to 347 end residues) expressed in Sf9 cells using AcetylETDKmyr-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 290.32, ALogP 3, HBA 2, HBD 3, PSA 65.12, QED 0.37
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)c1
InChIKey: JETBPGYKVVHQEO-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.56, ALogP 2.85, HBA 8, HBD 2, PSA 123.05, QED 0.42
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCCC(=O)NO
InChIKey: CETKOMOGHDMIDR-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 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.55, ALogP 4.89, HBA 5, HBD 3, PSA 83.48, QED 0.23
Compound (SMILES): O=C1C(Nc2ccc(N3CCOCC3)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: IEOJNLCSVDAVOG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 439.52, ALogP 3.92, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): C#Cc1cc(OC)c(-c2ccc3nc(NC(=O)NCCO)sc3c2)cc1C=O
InChIKey: PVVQBQFBIOFKHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of 6His/SUMO- tagged human ABL1 (229 to 500 residues) extracted from Escherichia coli BL21 (DE3)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 395.44, ALogP 2.88, HBA 6, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1Cl)c1ccncc1F
InChIKey: WFNLADDKOHADDW-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 296.75, ALogP 3.95, HBA 3, HBD 1, PSA 53.81, QED 0.93
Compound (SMILES): COc1cc(CN[C@H](CO)C(=O)O)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: QSHNMTVUJAVARU-LJQANCHMSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 408.46, ALogP 2.74, HBA 7, HBD 4, PSA 116.6, QED 0.43
Compound (SMILES): COCCCNC(=O)c1cc(C(F)(F)F)cnc1Oc1ccc(F)cc1OC
InChIKey: SQVTVOZXDFIJQV-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.34, ALogP 3.81, HBA 5, HBD 1, PSA 69.68, QED 0.54
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3cccnc3)cc12
InChIKey: GUPVPGCNGSHDQE-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.53, ALogP 3.36, HBA 5, HBD 4, PSA 116.34, QED 0.21
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4c(F)cccc4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIKey: VXDFHHOAYQJKQO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Irreversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 739.83, ALogP 8.28, HBA 8, HBD 4, PSA 141.34, QED 0.07
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)C2CC2)cn1
InChIKey: JLNAZAXGWJVJEC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 437.53, ALogP 2.46, HBA 7, HBD 2, PSA 113.14, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: OWYLHLCOUQZICE-KAVZGVEFSA-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 514.65, ALogP 4.42, HBA 6, HBD 1, PSA 88.18, QED 0.41
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4Cl)cs3)cc2)no1
InChIKey: VCUHELXNDKYCRO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.94, ALogP 5.3, HBA 7, HBD 2, PSA 97.12, QED 0.42
Compound (SMILES): CC1(N)CCN(c2nc3ccc(Sc4cccc(Cl)c4Cl)nc3s2)CC1
InChIKey: FGYHXLQVNZSFLG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 550.8 nM (pChEMBL 6.260000228881836)
Descriptors: MW 425.41, ALogP 5.47, HBA 6, HBD 1, PSA 55.04, QED 0.6
Compound (SMILES): COc1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIKey: KUIQHWAFUJJXSP-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 420.34, ALogP 2.77, HBA 6, HBD 1, PSA 90.53, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)s1
InChIKey: COHJQOAYALFFFN-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.53, ALogP 6.92, HBA 4, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccccc2F)n1
InChIKey: RNWOIQLEKRFBEO-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 327.36, ALogP 2.58, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(N2CCC(Cc3nc(C(=O)NCC(=O)O)c(O)c(C(F)F)n3)CC2)cc1
InChIKey: SDKHRMSYUBUWLH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.52, ALogP 3.69, HBA 6, HBD 3, PSA 115.65, QED 0.56
Compound (SMILES): CC(C)Oc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: URQYLJGETRDXIE-GJZGRUSLSA-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): CC(C)=CCC/C(C)=C/CCn1cc(C2CC2(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: RHNKVWKRDCGNSU-MEVDHSCASA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 419.36, ALogP 2.9, HBA 5, HBD 4, PSA 145.77, QED 0.35
Compound (SMILES): Clc1ccc(CCNCc2c(-c3ccccc3)[nH]c3ccccc23)c(Cl)c1
InChIKey: DMMMFPUIPQJDSZ-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 395.33, ALogP 6.47, HBA 1, HBD 2, PSA 27.82, QED 0.36
Compound (SMILES): O=C(Nc1cnccc1-c1ccncc1)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: LCLXLXCYUXJROQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 391.43, ALogP 4.94, HBA 4, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): O=C(c1cnc(N2CCCC2)s1)N1CCC2(CCOCC2)C1
InChIKey: JBPRQLWDDJJUFN-UHFFFAOYSA-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 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 321.45, ALogP 2.39, HBA 5, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CC(C)c1cccc2c(-c3cc(Cl)cc(Cl)c3)c(C(=O)O)[nH]c12
InChIKey: MAYKLOGRQNBMFW-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin)using fluorescent cephalosporin as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.23, ALogP 5.96, HBA 1, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): CCOC(=O)COc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: FUSRXPQBXABNDQ-RUCARUNLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 496.48, ALogP 5.04, HBA 6, HBD 2, PSA 95.12, QED 0.47
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1ccccc1
InChIKey: IJHMRXBXWTYSJV-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 373.89, ALogP 4.88, HBA 5, HBD 1, PSA 69.54, QED 0.52
Compound (SMILES): CCn1c(N[C@@H]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: YYRFVLZRXGKKNE-OAQYLSRUSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.98, ALogP 4.79, HBA 5, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): CN1CCC(C(=O)Nc2cc(Nc3cnnc(-c4cc(Cl)ccc4F)c3)ccn2)CC1
InChIKey: NDCUKEIVNHNXNH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 440.91, ALogP 4.36, HBA 6, HBD 2, PSA 83.04, QED 0.61
Compound (SMILES): C=C(C)CNC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: MKLZADBVLSYJCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 18270 nM (pChEMBL 4.739999771118164)
Descriptors: MW 425.49, ALogP 4.98, HBA 4, HBD 3, PSA 88.05, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1
InChIKey: AOPCSVWCNQOHJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 52270 nM (pChEMBL 4.28000020980835)
Descriptors: MW 478.49, ALogP 3.74, HBA 7, HBD 3, PSA 162.25, QED 0.28
Compound (SMILES): Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2C3CCC2COC3)nc2c(-c3ccn[nH]3)cnn12
InChIKey: TXWUPCWMWGZHIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 467.54, ALogP 3.35, HBA 9, HBD 1, PSA 102.05, QED 0.43
Compound (SMILES): N[C@H](CNC(=O)c1cc2c(F)ccc(Cl)c2s1)C(=O)O
InChIKey: JINVVGFVSPGTLP-MRVPVSSYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 316.74, ALogP 1.84, HBA 4, HBD 3, PSA 92.42, QED 0.8
Compound (SMILES): CCn1nccc1-c1cc(-c2nnc[nH]2)c2c(C)nn(-c3ccccc3F)c2n1
InChIKey: ASZWKMGPIXZHHP-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 388.41, ALogP 3.54, HBA 7, HBD 1, PSA 90.1, QED 0.51
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@@H](N)CC(=O)O)C2
InChIKey: JYKZBBLOIMSRPL-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 142.4 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.48, ALogP 3.97, HBA 3, HBD 2, PSA 83.63, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCC(c2cc3ccccc3[nH]2)CC1
InChIKey: YVOLNGRRENCZTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 380.49, ALogP 5.85, HBA 1, HBD 1, PSA 36.1, QED 0.48
Compound (SMILES): CCCn1cc(-n2c(CC)c(NC(=O)Nc3ccc(C(=O)O)cc3)c3cc(OC)ccc32)cn1
InChIKey: KMVKOCCDYLNQLY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 233.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 461.52, ALogP 5.15, HBA 6, HBD 3, PSA 110.41, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCC(C(C)(C)C)CC4)CC5=O)n3)nc2)CC1
InChIKey: JEXXOMUIWDOWBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 558.7, ALogP 6.11, HBA 8, HBD 1, PSA 83.48, QED 0.41
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCCCC(=O)NO)c2ncc(C#N)cc12
InChIKey: IUPBOXMADLAZKH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.48, ALogP 3.92, HBA 6, HBD 3, PSA 116.96, QED 0.23
Compound (SMILES): Cn1cnnc1C1(F)CCN(c2c(C#N)cc(C(F)(F)F)cc2-c2cnc3nn(C(F)(F)F)cc3c2)CC1
InChIKey: MBBKFJVPPSZFLE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin) using 19QLLFNKTKSVEFTFC33 as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF/TOF analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 538.43, ALogP 5.06, HBA 8, HBD 0, PSA 88.45, QED 0.34
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(COc3ccc(Br)cc3)cc2o1
InChIKey: YSEYGVOOLKCYNO-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 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 399.16, ALogP 5.15, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(CC3CCC(F)(F)CC3)CC2)CC1
InChIKey: AIFDWRDRQUXCAZ-HCGLCNNCSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 567.65, ALogP 6.96, HBA 6, HBD 3, PSA 73.31, QED 0.31
Compound (SMILES): FC(F)Oc1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: VBVMZSHPPUKQDJ-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 363.34, ALogP 2.72, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc([C@H]4CC[C@H](O)CC4)n4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: RLORINWEAQOMDU-PGWJBFNOSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 632.65, ALogP 6.94, HBA 7, HBD 2, PSA 68.93, QED 0.22
Compound (SMILES): CCc1cccc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: JPIUJNJTRLTXHD-KESTWPANSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.55, ALogP 3.97, HBA 6, HBD 4, PSA 82.1, QED 0.59
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: UXASSBHWGAMIBB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 509.61, ALogP 5.84, HBA 6, HBD 4, PSA 133.17, QED 0.09
Compound (SMILES): COc1cc(C#Cc2ccccc2)cnc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIKey: GHQWMXFVNIWTCM-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 477.95, ALogP 5.74, HBA 5, HBD 2, PSA 89.55, QED 0.47
Compound (SMILES): Nc1c(-c2cccc(O)c2)c2ncc(Cl)cc2[nH]c1=O
InChIKey: PAHYTUMAOQCSFD-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of GST-tagged PKMYT1 (unknown origin) preincubated with compound for 15 mins followed by ATP addition and measured after 60 mins ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 287.71, ALogP 2.53, HBA 4, HBD 3, PSA 92, QED 0.64
Compound (SMILES): CCC[C@H](NC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)c(O)c2OC(C)C)cc1
InChIKey: WEARZESRCSLGMS-BHVANESWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 796.84, ALogP 7.04, HBA 9, HBD 7, PSA 236.05, QED 0.06
Compound (SMILES): CC(C)(NC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O)C(=O)O
InChIKey: LZUQIZNRJXFSNH-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.37, ALogP 1.14, HBA 6, HBD 3, PSA 117.86, QED 0.71
Compound (SMILES): Clc1ccc(C(c2ccccc2)N2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1
InChIKey: WIXDXADAEPTSBM-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 444.97, ALogP 5.3, HBA 5, HBD 0, PSA 45.4, QED 0.4
Compound (SMILES): COc1ccc(NC(=S)N[C@H](C)c2ccc(Br)cc2)cc1
InChIKey: BWOTVNZHOZKYNZ-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 365.3, ALogP 4.51, HBA 2, HBD 2, PSA 33.29, QED 0.78
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)c1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(N)ccc3C)c2)s1)C(=O)OC
InChIKey: VNKJLEGJKYLIBT-BXZDMCNWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS Cov-2 papain-like protease extracted form Escherichia coli Rosetta (DE3) using fluorogenic substrate RLRGG-AMC assessed as inhibition rate by measuring fluorescent signal incubated for 30 mins
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 507.66, ALogP 5.11, HBA 6, HBD 3, PSA 110.52, QED 0.28
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OC3CCOC3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: YUTLILWFJFUCDA-OWJIYDKWSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 466.58, ALogP 2.36, HBA 7, HBD 3, PSA 95.95, QED 0.52
Compound (SMILES): CCCCCCCCNc1cc(O)cc(OCC2CCCCO2)n1
InChIKey: BEAFNRXVWCKZGK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse 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 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 336.48, ALogP 4.51, HBA 5, HBD 2, PSA 63.61, QED 0.58
Compound (SMILES): O=C1Cc2cc(-c3ccncc3)ccc2CCN1c1ccccc1
InChIKey: KJTCECHQBDUYIN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 assessed as inhibition constant in presence of ATP at >>Km concentration
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 314.39, ALogP 3.88, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1Br)c1cccc(Cl)c1
InChIKey: MHRIBWBSMFZDCZ-SNAWJCMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Allosteric inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 2586 nM (pChEMBL 5.590000152587891)
Descriptors: MW 432.5, ALogP 5.17, HBA 3, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): CN(C)c1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: OXTCJKDJNBGCBD-WEVVVXLNSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 311.34, ALogP 3.05, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1ccccc1Cl
InChIKey: GRRHGVTYSAMNRU-LLVKDONJSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.91, ALogP 3.21, HBA 8, HBD 2, PSA 128.1, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(Cc4cccnc4)CC3)C2=O)cc1
InChIKey: NRWPNQIDUYABAM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.56, ALogP 3.04, HBA 6, HBD 2, PSA 89.01, QED 0.42
Compound (SMILES): O=C(Nc1ccc(C2CCC(F)(F)CC2)cc1)Nc1c[nH]c2ccc(Cl)cc12
InChIKey: KBADUNGUPYKWOD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 403.86, ALogP 6.76, HBA 1, HBD 3, PSA 56.92, QED 0.44
Compound (SMILES): C#CCCC(=O)NCCCOc1ccc(C(=O)N[C@H](CC(=O)O)Cc2ccc(OCCCNc3cc(OC)ccn3)cc2)cc1
InChIKey: APSZGOIFSGXEFH-MHZLTWQESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Competitive binding affinity to human Integrin alphaVbeta3 incubated for 1 hrs in presence of vitronectin by ELISA based spectrophotometric analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 616.72, ALogP 4.09, HBA 8, HBD 4, PSA 148.11, QED 0.11
Compound (SMILES): Cc1ccc(-c2cccc(NC(=O)[C@@H]3C[C@@H](OCc4cccc(-c5cccc(C)c5)c4)CN3C(=N)N)c2)cc1
InChIKey: MZIZLVQDRHIYMS-JSOSNVBQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 as substrate measured after 90 mins by HPLC analysis
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 518.66, ALogP 6.13, HBA 3, HBD 3, PSA 91.44, QED 0.2
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1F)CN2c1ccccc1
InChIKey: PPRDAGKLSBUUQV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 505.55, ALogP 2.76, HBA 6, HBD 2, PSA 98.12, QED 0.41
Compound (SMILES): Nc1ccc(C(=O)CCC2CCN(CC3CCCCC3)CC2)cc1
InChIKey: PUDHCLJYWOZJKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetyl-or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 316.6 nM (pChEMBL 6.5)
Descriptors: MW 328.5, ALogP 4.52, HBA 3, HBD 1, PSA 46.33, QED 0.62
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CF)c(C)nc21
InChIKey: WYMHUHYVZWZYSY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation in human HCC1569 cells incubated for 6 hrs by In-cell Western assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 359.36, ALogP 1.43, HBA 7, HBD 3, PSA 129.16, QED 0.65