lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)cc1
InChIKey: JQPWLGSLPUPUQJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 363.34, ALogP 5.79, HBA 2, HBD 1, PSA 52.47, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2cc3nnc(C)n3c(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1
InChIKey: GZOAJSWQULWXOA-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GAL4-fused RORgammat LBD (247 to 497 residues) transfected in HEK293T cells assessed as inhibition of RORgammat driven transcriptional activity incubated for 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.62, ALogP 3.52, HBA 7, HBD 1, PSA 95.73, QED 0.59
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3cccc(OCC#C)c3)nc(-c3ccccc3)n2)cc1
InChIKey: VOIBGZQAXPGHSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 25830 nM (pChEMBL 4.590000152587891)
Descriptors: MW 416.48, ALogP 5.5, HBA 4, HBD 0, PSA 44.24, QED 0.37
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2n[nH]c3ncc(F)cc23)nc2c1SCC2
InChIKey: BIIQAOWLEARDDV-BYYDDPFNSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 440.5, ALogP 3.5, HBA 7, HBD 3, PSA 116.68, QED 0.56
Compound (SMILES): CN(Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12)CC(C)(C)C
InChIKey: UPOWPUNCKUONQK-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human GST-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells Fluor-de-lys as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 372.51, ALogP 3.63, HBA 5, HBD 2, PSA 69.87, QED 0.48
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12
InChIKey: FAHOTTRIEKWQLF-PKNBQFBNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 418.49, ALogP 5.6, HBA 4, HBD 1, PSA 41.05, QED 0.31
Compound (SMILES): Cc1nc(-c2onc(C)c2CNS(=O)(=O)Cc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIKey: GQRZKZMCUXEIQI-PMACEKPBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells assessed as reduction in LPA-induced calcium influx incubated for 20 mins
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 499.59, ALogP 4, HBA 7, HBD 2, PSA 131.62, QED 0.45
Compound (SMILES): COc1ccc(F)c(S(=O)(=O)NNC(=O)c2cc(F)cc(-n3cccn3)c2)c1
InChIKey: QSUACKFAWCFPJK-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.39, ALogP 1.78, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): N#Cc1ncc(Nc2ncc(-c3cccnc3)cn2)cc1OC1CCCNC1
InChIKey: WKFSDWMBGNFBKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 99.58 nM (pChEMBL 7)
Descriptors: MW 373.42, ALogP 2.68, HBA 8, HBD 2, PSA 108.64, QED 0.7
Compound (SMILES): Cc1cc(N2CCN(Cc3ccccc3)CC2)c2ccccc2n1
InChIKey: KSCYECQKWQOXIB-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 1000000 nM (pChEMBL 3)
Descriptors: MW 317.44, ALogP 3.87, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.O=C1CCC(NC(=O)OC[C@@H]2CCCN2)C(=O)N1
InChIKey: BATUGRSDVQRCBD-JPPWUZRISA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 255.27, ALogP -0.73, HBA 5, HBD 3, PSA 96.53, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5csnn5)c4)sc3C(N)=O)cc2)CC1
InChIKey: PYKBKCMATGQNCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 520.64, ALogP 3.51, HBA 10, HBD 3, PSA 129.37, QED 0.34
Compound (SMILES): Cn1nnnc1Nc1nccc(-c2ccc3c(c2)C(=O)N(C(CO)c2cccc(Cl)c2)C3)n1
InChIKey: FZQGHJSCUGZASL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.9, ALogP 2.75, HBA 9, HBD 2, PSA 121.95, QED 0.45
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc(C(F)(F)F)cc4[nH]3)o2)C1=O
InChIKey: BCHBNZAEIMYMSI-ZSOIEALJSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 453.47, ALogP 5.77, HBA 6, HBD 1, PSA 79.2, QED 0.51
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2cccc(N(C)C)c2)c(OC(C)C)cc1O
InChIKey: NBETVLLUEWJOCX-VAWYXSNFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 365.47, ALogP 4.87, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): Cc1c(C(=O)Nc2ccc3ccccc3n2)sc2c(C(N)=O)cccc12
InChIKey: CFPVJIVZXOYSNN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human MOLT4 cell-derived PDE10A using [3H]cAMP as substrate measured after 2 hrs in presence of rolipram/milrinone by topcount method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 361.43, ALogP 4.11, HBA 4, HBD 2, PSA 85.08, QED 0.58
Compound (SMILES): CCc1ccc(NC(=O)Nc2nnc(SCc3nc4ccccc4[nH]c3=O)s2)cc1
InChIKey: GAIQLULWKFSVPW-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.54, ALogP 4.27, HBA 7, HBD 3, PSA 112.66, QED 0.31
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C(=O)OC)cc3)cc(C(F)(F)F)c2)CC1
InChIKey: YTMPXNNUDFQRAM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.56, ALogP 6.47, HBA 5, HBD 2, PSA 88.1, QED 0.39
Compound (SMILES): Cl.O=C(Oc1ccccc1)c1cc(OC[C@@H]2CCCN2)no1
InChIKey: HQNXKQZUPGQMPB-MERQFXBCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.3, ALogP 2.02, HBA 6, HBD 1, PSA 73.59, QED 0.67
Compound (SMILES): Cc1cccc(C)c1N1C(=O)CNC2(CCN(C)CC2)C1=O
InChIKey: NGNURDZMIVEXCA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 1.23, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): CC(=O)c1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
InChIKey: DLTOUHYAOSUGTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 370.86, ALogP 5.92, HBA 3, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(N2CCC(NC(=S)Nc3cccnc3)CC2)ncc1Cl
InChIKey: IEHHKBKAWYYAIY-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.87, ALogP 4.1, HBA 4, HBD 2, PSA 53.08, QED 0.74
Compound (SMILES): COC(=O)c1cc(F)c(F)cc1NC(=O)CCN1CCc2ccccc2C1
InChIKey: RBVDZULSUVDNNM-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.39, ALogP 3.14, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(-n2cnnn2)c1)c1ccncc1
InChIKey: HCYVHKJSBWOMKK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 372.39, ALogP 2.89, HBA 7, HBD 1, PSA 94.82, QED 0.56
Compound (SMILES): CC(C)(C)c1cnc(NC(=O)CCCOc2ccccc2)s1
InChIKey: PVMILVVWYAPWLN-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 318.44, ALogP 4.24, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): O=C(c1ccc(-c2cc(F)c(F)c(F)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: BRUPDNWJCDFHGF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 533.98, ALogP 5.11, HBA 5, HBD 1, PSA 57.95, QED 0.45
Compound (SMILES): CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1CC2OC3
InChIKey: MCRKHQBQOAINHY-VSUHRXMYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 314.43, ALogP 3.63, HBA 3, HBD 0, PSA 43.37, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N[C@H](Cc2cccnc2)C(=O)O)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: VZYOAIBFFHNNGH-MRXNPFEDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 547.96, ALogP 4.35, HBA 6, HBD 3, PSA 125.46, QED 0.38
Compound (SMILES): O=C(Nc1cccc2[nH]ccc12)c1cc2cccc(Br)c2s1
InChIKey: CAFZTNBRXBLOPT-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.26, ALogP 5.4, HBA 2, HBD 2, PSA 44.89, QED 0.49
Compound (SMILES): O=C(c1cn(CCCCCF)c2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIKey: WBLLMFXPGHZFFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Inverse agonist activity at mouse CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-mediated cAMP accumulation after 5 mins by fluorescence assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 367.51, ALogP 6.18, HBA 2, HBD 0, PSA 22, QED 0.42
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)c1ccccc1
InChIKey: CNYLAOOHUMZJOL-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 336.39, ALogP 4.51, HBA 3, HBD 1, PSA 63.6, QED 0.36
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(Oc2ccccc2)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: UUJCRFBSQIXVCY-HEVHQYTRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1708.97
Compound (SMILES): Cc1noc(C)c1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
InChIKey: AKSNYNJHAYPMMV-QZTJIDSGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in Escherichia coli assessed as maximum reduction in metabolite formation using coumarin based substrate by fluorescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.46, ALogP 4.31, HBA 5, HBD 2, PSA 100.88, QED 0.63
Compound (SMILES): O=C(CNC(=O)c1cnc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12
InChIKey: VRMDQFRYRNFLIN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 438.49, ALogP 3.19, HBA 4, HBD 4, PSA 115.56, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
InChIKey: KFOKORMLEPCOES-BQFCYCMXSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 559.44, ALogP -0.03, HBA 6, HBD 7, PSA 186.5, QED 0.09
Compound (SMILES): CC(C)(Nc1nc(-c2ccncc2)nc2cnccc12)C1CC1
InChIKey: OJKBHNAVTDJSIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 305.39, ALogP 3.69, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FCIPCWGAWBOBRS-UGKPPGOTSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.24, ALogP -1.03, HBA 10, HBD 6, PSA 210.48, QED 0.31
Compound (SMILES): Oc1cccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)c1
InChIKey: BUKWBSSEHYXHML-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.4, ALogP 5.18, HBA 3, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): CC(C)Cn1cc(NC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2c1=O
InChIKey: ZNWKTQRSEFBYBN-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.57, ALogP 5.54, HBA 4, HBD 2, PSA 66.37, QED 0.56
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc(Cl)c3)cnn2)C1
InChIKey: XVYKBFYMKIHMAH-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 343.77, ALogP 1.92, HBA 6, HBD 1, PSA 91.14, QED 0.86
Compound (SMILES): N#Cc1cccc(-c2ccnc(NC(=O)[C@H]3CN(C#N)CCO3)c2)c1
InChIKey: IJZANVYABZUAMF-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 333.35, ALogP 1.74, HBA 6, HBD 1, PSA 102.04, QED 0.86
Compound (SMILES): C[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c21
InChIKey: LCQSLPADLYHOIN-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Binding affinity to recombinant human LATS1 (Q678 to V1130 residues) expressed in bacterial expression system assessed as dissociation constant by Kinomescan method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 5.13, HBA 5, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)NN)cc4)CC3)cc2)O1
InChIKey: IOWOXOWWWSDVKI-YWEHKCAJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 572.49, ALogP 4.98, HBA 7, HBD 3, PSA 101.32, QED 0.21
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: AWCGJEFUHUSFBQ-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 462.66, ALogP 5.01, HBA 4, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): O=[N+]([O-])CC(c1ccc(F)cc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HEQSFVQQKYCQDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production after 30 mins in presence of CP55940 at EC20 concentration by hit-hunter cAMP assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 360.39, ALogP 5.38, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(-c2cccnc2)cc1)c1ccc2[nH]ncc2c1
InChIKey: UYNXROOFTZJZCS-HNQUOIGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 433.54, ALogP 3.21, HBA 5, HBD 3, PSA 99.77, QED 0.35
Compound (SMILES): CCC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: VCWNZJZLJJLTBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 293.37, ALogP 3.69, HBA 5, HBD 1, PSA 63.59, QED 0.79
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4nc(N)c5sccc5n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: SOFFPXUEJHXWFX-RBUKOAKNSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 518.64, ALogP 4.09, HBA 9, HBD 1, PSA 106.17, QED 0.51
Compound (SMILES): Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCCN(C)C)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C
InChIKey: AUNDWVKZNXIPOT-PZBRIFFYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 669.86, ALogP 2.54, HBA 9, HBD 7, PSA 171.82, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(CNc2ccc(C(=O)NO)cc2)cc1
InChIKey: DXFMYTYPRZRDLL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 3 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 298.39, ALogP 3.72, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): COc1ccc(N(Cc2cccnc2)C(=S)NCCCn2cncc2C)cc1OC
InChIKey: SSEBSVXGSUTUIW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 425.56, ALogP 3.58, HBA 6, HBD 1, PSA 64.44, QED 0.42
Compound (SMILES): CC(=O)N[C@H](CCCCNC(=O)COCC(=O)NCCCC[C@@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C
InChIKey: LHEWEFOJTZOMEE-ITVBUOKVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3588.01
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cnc(N4CCCC4)cc23)cn1
InChIKey: QYXVNYCOHDBSIK-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 497.39, ALogP 4.34, HBA 7, HBD 1, PSA 85.05, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2ccc(N3CCOCC3=O)cc2)c(C(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: ULUYJXNPEDFMSW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 2087 nM (pChEMBL 5.679999828338623)
Descriptors: MW 501.58, ALogP 4.86, HBA 5, HBD 2, PSA 96.97, QED 0.5
Compound (SMILES): CCCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GJZNCOKFTKTZMO-COJZGPKKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 16103 nM (pChEMBL 4.789999961853027)
Descriptors: MW 2425.96
Compound (SMILES): CCC(=O)NCCCc1ccc(F)c(OC)c1
InChIKey: RPAPXFZRCAWSDL-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 239.29, ALogP 2.29, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4ncc5ccccc5n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: JEGOZEYWJOCXNL-XZOQPEGZSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 497.6, ALogP 4.44, HBA 7, HBD 0, PSA 80.15, QED 0.48
Compound (SMILES): CC(=O)N(C)C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: LFYHKOFPAUGDBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 468.59, ALogP 1.62, HBA 10, HBD 1, PSA 113.6, QED 0.6
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: NBAJSHKXFFMTLV-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PDL1 expressed in CHO-K1 cells co-expressing aAPC assessed as reduction in PDL1 interaction with human PD1 expressed in Jurkat T cells incubated for 18 hrs by Bio-Glo reagent based luminescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.59, ALogP 4.62, HBA 7, HBD 3, PSA 124.7, QED 0.25
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2n1C/C(F)=C/CN.Cl
InChIKey: RRMRZEPZBBYIFL-CULRIWENSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.51, ALogP 3.68, HBA 4, HBD 1, PSA 68.33, QED 0.69
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5cccnc5)cc4)CC3)cc2)O1
InChIKey: AOCSOWXEGDBAIH-CPBHLAHYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.55, ALogP 6.63, HBA 7, HBD 1, PSA 76.16, QED 0.24
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CCCc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)sc2-3)[nH]1)C(C)C
InChIKey: QQACCKGUPJZXOZ-MKJGCKHTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 784.98, ALogP 6.77, HBA 9, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H](C[SeH])NS(=O)(=O)c1ccc(C)cc1
InChIKey: FPMGUQFYZRQIES-WCQYABFASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 334.34
Compound (SMILES): Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(C(F)(F)c3cc(F)ccc3F)CC2)c1=O
InChIKey: HKTGABZFPPVTFS-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.48, ALogP 4.8, HBA 5, HBD 1, PSA 78.13, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(NC(C)C)nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12
InChIKey: BPNDMTSGBREEKR-ZHACJKMWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW 264.7 cells preincubated for 1 hr followed by LPS-stimulation and measured after 6 hrs by fluorescence based assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 425.53, ALogP 4.33, HBA 8, HBD 1, PSA 83.32, QED 0.55
Compound (SMILES): CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C
InChIKey: ORTDLNZBBWXSKF-XMMPIXPASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 595.17, ALogP 5.58, HBA 8, HBD 1, PSA 88.02, QED 0.24
Compound (SMILES): Cc1cc(C(=O)NC2CCCCC2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: GJJBEKSZAKBQIH-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 386.57, ALogP 4.35, HBA 5, HBD 1, PSA 50.16, QED 0.83
Compound (SMILES): C=C1[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]2O[P@@](O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](OP(O)(=S)OC[C@@H]12)[C@@H]3F
InChIKey: OSDOXHVCUXGMJP-NAJBQIIKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells by IFN reporter gene assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 720.57, ALogP 0.68, HBA 17, HBD 5, PSA 245.82, QED 0.14
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cn5cc(C(F)(F)F)cn5)cc4)c12)CCC3
InChIKey: OSWRQMOGTLVHLL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 441.42, ALogP 3.35, HBA 7, HBD 2, PSA 103.65, QED 0.51
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1Oc1ccnc2ccccc12
InChIKey: PJYDKDAHNUDCHY-GRSHGNNSSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 471.33, ALogP 5.46, HBA 6, HBD 0, PSA 68.73, QED 0.47
Compound (SMILES): C=C(Cl)c1cn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n(C)c1=O
InChIKey: RBRDFALLLVVFKH-DNRKLUKYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 476.7, ALogP -1.29, HBA 10, HBD 5, PSA 197.75, QED 0.29
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCN(Cc6ccc7c(c6)nc(NC(=O)c6cccc(C(F)(F)F)c6)n7[C@H]6CC[C@@H](CO)CC6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: JVXFYBJVHVGLKP-IYNWFLGGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged human IRAK4 (2 to end residues) expressed in baculovirus infected Sf9 cells using Ser/Thr 7 peptide as substrate in presence of ATP after 1 hr by Z'-LYTE assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 868.96, ALogP 5.47, HBA 11, HBD 3, PSA 160.42, QED 0.17
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cn[nH]c1-2
InChIKey: ZSOCOMKAVZVRKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 342.48, ALogP 5.66, HBA 3, HBD 2, PSA 58.14, QED 0.67
Compound (SMILES): COc1ccc(-c2nc(NCc3cccc(/C=C/C(=O)NO)c3)cc3c2[nH]c2ccccc23)cc1OC
InChIKey: CAZGCMRQPGONBD-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 494.55, ALogP 5.53, HBA 6, HBD 4, PSA 108.5, QED 0.13
Compound (SMILES): CC(=O)Nc1nnc(N2CC[C@@H](Nc3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: DWSUKRNMTOHVHO-CYBMUJFWSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by amplex red staining-based horseradish peroxidase/glutamate oxidase coupled assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 444.55, ALogP 2.22, HBA 10, HBD 3, PSA 125.03, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)Nc1cc(C(F)(F)F)c(Cl)cc1S(=O)(=O)O
InChIKey: RPCWNSFCSQFTHR-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 incubated for 10 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS addition and measured after 30 mins by fluorescence method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 555.75, ALogP 7.35, HBA 4, HBD 3, PSA 104.73, QED 0.29
Compound (SMILES): COc1cc2c(cc1OCCCN1Cc3cccc(OC)c3C1)N=C(N)C21CCCC1
InChIKey: VBYKJAGNFZVTEY-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by peptide addition and measured after 1 hr by Alphascreen method
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 421.54, ALogP 4.3, HBA 6, HBD 1, PSA 69.31, QED 0.68
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(C=O)CC2.O=C(O)C(F)(F)F
InChIKey: NATOYIPOZACGDZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 431.49, ALogP 3.14, HBA 6, HBD 1, PSA 70.59, QED 0.71
Compound (SMILES): Cc1cc(C(=O)Nc2cc(-c3cc(C#N)cs3)n[nH]2)ccc1NC1CCN(C)CC1
InChIKey: KUCOQJYOGPERQI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 398.7 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.54, ALogP 4.08, HBA 6, HBD 3, PSA 96.84, QED 0.58
Compound (SMILES): CC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: MDDXVZKTEGZBDD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 405.93, ALogP 1.69, HBA 6, HBD 3, PSA 103.17, QED 0.62
Compound (SMILES): O=C(N/N=C/c1ccccc1)C(C(=O)N/N=C/c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIKey: MJTAIJKIQBWBCR-RYQLWAFASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.51, ALogP 1.5, HBA 7, HBD 2, PSA 137.37, QED 0.29
Compound (SMILES): COC(=O)c1cc(C)sc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: HFUBFGZYEUTYOO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 23.09 nM (pChEMBL 7.639999866485596)
Descriptors: MW 333.45, ALogP 4, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CC[C@H]2C[C@@H]2c2ccc(F)cc2)CC1
InChIKey: XTZOWCVPOQNSNK-LAUBAEHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 373.9, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2cccc(Cl)c2)C1C1CCCCC1
InChIKey: AYEWGKWGWGVEHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 333.82, ALogP 4.04, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ccc(Cl)cc2)c2cc(Cl)ccc12
InChIKey: QIXCNOZMZBXREG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.28, ALogP 4.76, HBA 4, HBD 1, PSA 51.46, QED 0.51
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2OC)cc(C(F)(F)F)c1
InChIKey: SNCKOQKBWUTBAT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 511.5, ALogP 4.71, HBA 7, HBD 2, PSA 104.29, QED 0.39
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)C(CCn2cccn2)C2=C(CCCC2=O)N1
InChIKey: XKPDMKYPTHXBMT-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.35, ALogP 4.72, HBA 5, HBD 2, PSA 76.02, QED 0.7
Compound (SMILES): O=C(NO)C(c1ccc(-c2cncs2)cc1)c1ccccc1F
InChIKey: VTFWSYNPGGAWQB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 328.37, ALogP 3.59, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): O=[N+]([O-])CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)ccc12
InChIKey: VBEHOVKBDIZCCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHOK1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55940 addition and measured after 90 to 180 mins by PathHunter assay
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 416.42, ALogP 6.32, HBA 3, HBD 1, PSA 58.93, QED 0.31
Compound (SMILES): Cc1ccc([C@@H](NC(=O)[C@H](C)CS)B(O)O)cc1
InChIKey: JPGSBBIDSWFANO-MWLCHTKSSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 267.16
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)Cc1ccccc1
InChIKey: NFUHGIUBDKRZQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 488.97, ALogP 1.64, HBA 7, HBD 2, PSA 149.7, QED 0.4
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccoc1
InChIKey: KBNKHXPSZAYJCI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inverse agonist activity at human A1AR expressed in CHO cells assessed as increase in forskolin-stimulated cAMP production by alphascreen assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 286.32, ALogP 1.75, HBA 7, HBD 2, PSA 119.86, QED 0.82
Compound (SMILES): CN1CCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)CC1
InChIKey: SYNKNGKRJNDNAW-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 491.6, ALogP 4.75, HBA 7, HBD 2, PSA 87.97, QED 0.37