lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CCN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O
InChIKey: QMYVYLTULYDWDF-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) after 30 mins by 86Rb+ efflux assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 434.54, ALogP 3.05, HBA 6, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): CC(=O)N[C@H]1[C@@H](O[C@@H]2O[C@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: MEYZYGMYMLNUHJ-DIRMKAHISA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY assessed as reduction in dansylated lipid I formation using UDP-MurNAc-dansylpentapeptide incubated for 3 hrs by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 830.93, ALogP -2.48, HBA 17, HBD 11, PSA 311.82, QED 0.05
Compound (SMILES): CCCNNC(=O)c1ccc(NCc2ccccc2)cc1
InChIKey: GHXAGWZSAKFQHQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 67.48 nM (pChEMBL 7.170000076293945)
Descriptors: MW 283.38, ALogP 2.94, HBA 3, HBD 3, PSA 53.16, QED 0.54
Compound (SMILES): CC1OC2(CCN(CCc3cccc(F)c3)CC2)CN(c2ccccc2)C1=O
InChIKey: BDLPANZXJUPVDU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 382.48, ALogP 3.65, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCc2csc3ccccc23)cc1
InChIKey: WKHPUSVWJQPVIS-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus H5N1 (A/chicken/Hubei/327/2004) matrix protein 2 transfected in yeast assessed as yeast growth restoration measured after 46 to 48 hrs
Measurement: EC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 348.41, ALogP 3.29, HBA 5, HBD 1, PSA 89.31, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)C34CC(C(N)=O)(C3)C4)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: UPUZTOJYGGAJTE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.51, ALogP -0.31, HBA 7, HBD 2, PSA 147.28, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc(Oc3ccccc3)cc2)[nH]c2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)nn12
InChIKey: FLPSNDPTFUEQAS-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 516.31, ALogP 7.47, HBA 4, HBD 1, PSA 59.39, QED 0.27
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CC(C4)N5)cc3)sc2n1
InChIKey: ILRPBBHJAOWTIE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 407.54, ALogP 2.71, HBA 6, HBD 3, PSA 83.28, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CYCOQCORURTMQB-BOVVMFHJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.1318 nM (pChEMBL 9.880000114440918)
Descriptors: MW 1862.13
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3[nH]cnc23)c2cc[nH]c2c1=O
InChIKey: RLNJZBANHSVNDS-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 417.47, ALogP 2.92, HBA 5, HBD 2, PSA 96.01, QED 0.49
Compound (SMILES): CNc1ccnc(Nc2ccc3sc(Cl)c(-c4cc(-c5c(C)ncn(C)c5=O)cnc4Cl)c3c2)n1
InChIKey: ZYIUYTWUXIBOEY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate addition in presence of [3H-Me]SAM by scintillation proximity assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 524.44, ALogP 5.91, HBA 9, HBD 2, PSA 97.62, QED 0.28
Compound (SMILES): CN1CCN(c2ccnc(NCC(C)(C)C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FTNSHWSASBFLLZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of 3 nM [3H]Nalpha-methylhistamine from human H3R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 263.39, ALogP 1.69, HBA 5, HBD 1, PSA 44.29, QED 0.9
Compound (SMILES): O=C(O)C1(CNc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: CPRBAMLRKSVNCK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.87, ALogP 4.62, HBA 5, HBD 3, PSA 103.79, QED 0.42
Compound (SMILES): Cn1nccc1-c1nc(NC2(C)CCC2)c2ccncc2n1
InChIKey: ZFZNIZVNKXAOHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 294.36, ALogP 2.78, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2cccs2)C3)n(C)c1=O
InChIKey: YSCBROLBNLZEEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.43, ALogP 0.55, HBA 8, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1
InChIKey: RDPCCBKYRUVARX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a NS5B RNA dependent RNA polymerase infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 579.63, ALogP 5.92, HBA 7, HBD 3, PSA 118.38, QED 0.2
Compound (SMILES): c1ccc(COc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)cc1
InChIKey: CASWULCLAUFMOM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged full length human TrkA expressed in U2OS cells assessed as inhibition of NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NGF addition and measured by chemiluminescence method
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.47, ALogP 3.61, HBA 5, HBD 2, PSA 66.07, QED 0.55
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(Cl)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: FUOYLHLTUNTBFV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 424.88, ALogP 4.3, HBA 4, HBD 2, PSA 81.08, QED 0.64
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-IEHLVASASA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit SERCA1b expressed in COS7 cells microsomal membranes preincubated for 10 mins followed by addition of ATP and measured after 40 mins by ELISA method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): Cc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5cc(Cl)ncc5Cl)C4)sc3n2n1
InChIKey: WGXRXURVGSDLOI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 AchR
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 462.37, ALogP 3.46, HBA 8, HBD 2, PSA 101.44, QED 0.45
Compound (SMILES): CC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: HUYWZHAAUYRFQB-YPVJZLTNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 383.44, ALogP 1.97, HBA 6, HBD 3, PSA 90.23, QED 0.74
Compound (SMILES): CCN1CCN(C(=O)c2cnn(-c3nc(C)c(C)c(=O)[nH]3)c2C)CC1
InChIKey: YBIGCEJDVRMAHU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 344.42, ALogP 0.66, HBA 6, HBD 1, PSA 87.12, QED 0.88
Compound (SMILES): c1cncc(CN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2nc3ccccc3o2)c1
InChIKey: FAUHOGKSGCQHMA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 5.28, HBA 7, HBD 1, PSA 96.62, QED 0.35
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OCc3ccc(Cl)cc3)C[C@@]21C
InChIKey: UDDUGXMYFCMHJO-RERXQODOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 1885 nM (pChEMBL 5.71999979019165)
Descriptors: MW 467.05, ALogP 6.12, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CCCc1cn(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C)C3)c2)nn1
InChIKey: VOAIHKPTNKHSGO-ZDUSSCGKSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.39, ALogP 2.66, HBA 6, HBD 1, PSA 97.19, QED 0.67
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(C(F)(F)F)c(F)c2)CC1
InChIKey: DHOPUVMTPDUDAN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B receptor expressed in HEK293 cells co-expressing NR1 subunit assessed as reduction in glutamic acid/glycine-induced calcium ion influx by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.36, ALogP 2.57, HBA 5, HBD 2, PSA 98.65, QED 0.46
Compound (SMILES): COc1cc2ncnc(NCc3cn(CC4CCN(Cc5ccccc5)CC4)nn3)c2cc1OC
InChIKey: XORLKAVTXLAHSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 473.58, ALogP 3.76, HBA 9, HBD 1, PSA 90.22, QED 0.39
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2cccs2)NC(=O)c2ccc(F)cc2)cc1
InChIKey: ZXPWDJGUZNVKTC-NRFANRHFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.62, ALogP 3.94, HBA 5, HBD 3, PSA 104.37, QED 0.43
Compound (SMILES): N#Cc1ccc(-c2cnc(N)c(-c3cc4c(cn3)C(=O)NCC4)c2)cc1
InChIKey: HYYOKXVKEGRFDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 341.37, ALogP 2.55, HBA 5, HBD 2, PSA 104.69, QED 0.75
Compound (SMILES): NC(=O)c1ccc(-c2cnn3ccc(NCc4ccncc4)nc23)cc1
InChIKey: DICBAYNNPUCOOQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin)expressed in human BaF3 cells assessed as reduction in cell viability incubated for 48 hrs by celltiter glo luminescence cell viability assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 344.38, ALogP 2.5, HBA 6, HBD 2, PSA 98.2, QED 0.58
Compound (SMILES): COc1cc2nnc3[nH]nc(C)c3c2cc1OC
InChIKey: NOAZBIGPIKIKDQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A using cAMP as substrate measured after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 1.83, HBA 5, HBD 1, PSA 72.92, QED 0.74
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3C)nc2-c2ccc3nsnc3c2)n1
InChIKey: ZMDZLOKVZATBIJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 412.52, ALogP 5.37, HBA 6, HBD 2, PSA 79.38, QED 0.41
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC(C)C)c2)c1
InChIKey: BCXSFLAKENGZCU-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.58, ALogP 3.99, HBA 5, HBD 3, PSA 107.97, QED 0.13
Compound (SMILES): Cc1c(C(=O)N2CCn3cnnc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WOZQMWMZOQIJHJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP -0.24, HBA 9, HBD 1, PSA 119, QED 0.52
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(NCc4ccccc4)ccc(c23)C1=O)NO
InChIKey: PFADLOXEKLDOIQ-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using Boc-Lys(trifluoroacetyl)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 431.49, ALogP 4.11, HBA 5, HBD 3, PSA 98.74, QED 0.2
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1cccc(-n2cccc2)c1
InChIKey: DGJRWSRUAFODPU-YZRKUJAWSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 801.85, ALogP 4.8, HBA 11, HBD 5, PSA 235.81, QED 0.03
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: YVYDRAJVYVADMM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 378.45, ALogP 4.86, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: TXAGRBCBFPPBPX-SOMFKOMDSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 976.62, ALogP -0.6, HBA 12, HBD 11, PSA 320.13, QED 0.06
Compound (SMILES): O=c1oc2ccccc2c2nn(S(=O)(=O)c3ccccc3)cc12
InChIKey: AJNRXFUIGQGJKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 38290 nM (pChEMBL 4.420000076293945)
Descriptors: MW 326.33, ALogP 2.38, HBA 6, HBD 0, PSA 82.17, QED 0.53
Compound (SMILES): Nc1ncnc(NCC2CCN(C(=O)CCl)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: WIYPBPVEJSVUFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent BTK Enzyme Assay IC50. These IC50 values are reported in ranges wherein: A<100 nM, B<1 uM, and C>1 uM.2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM Hepes, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27 C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM Hepes, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland). Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent PBMC BTK Enzyme Assay IC50.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 451.96, ALogP 4.41, HBA 6, HBD 2, PSA 93.37, QED 0.52
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1
InChIKey: YPXRCUVTZDXVHY-HXUWFJFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length HDAC3 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 566.66, ALogP 3.04, HBA 10, HBD 3, PSA 146.97, QED 0.19
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1cc(C(=O)Nc2ccc3c(c2)B(O)OC3)cc(C(=O)Nc2ccc3c(c2)B(O)OC3)c1
InChIKey: PZIRPPZPPHKRAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 602.97
Compound (SMILES): COc1cccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc12
InChIKey: UEQZBWZNEQUUQA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.27, ALogP 3.38, HBA 5, HBD 0, PSA 82.58, QED 0.42
Compound (SMILES): NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: FDWPXNLUFQNWMH-GFCCVEGCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at full length human mineralocorticoid receptor expressed in human U2OS cells by luciferase reporter gene assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 421.41, ALogP 0.85, HBA 6, HBD 2, PSA 128.03, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c(Cl)c1
InChIKey: YBFKTNCXOLDAQS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.98, ALogP 4.75, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): N#Cc1cnn(C(=O)NCc2ccc(OC(c3ccccc3)c3ccccc3)cc2)c1
InChIKey: BOSXOYYJOHVQBA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.46, ALogP 4.68, HBA 5, HBD 1, PSA 79.94, QED 0.5
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(OS(N)(=O)=O)cc1
InChIKey: RRWCEXMTLFAJAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)NC3(CCCc4ccccc43)C2=O)cc1
InChIKey: LXXQXOMQCGHKBG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in rat sciatic nerve assessed as reduction in sorbitol accumulation incubated for 3 hrs in presence of 28 mM glucose by gas chromatographic analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 370.43, ALogP 2.47, HBA 4, HBD 1, PSA 83.55, QED 0.82
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1c(Cl)cccc1Cl
InChIKey: XDPKIQYCGBZKLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): COc1cccc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)c1
InChIKey: ZLVRFKCBPDMHFZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK243 cell membrane
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 324.38, ALogP 1.89, HBA 5, HBD 2, PSA 66.49, QED 0.9
Compound (SMILES): Cc1c(C(=O)N2CC[C@H](N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SSPTXLBVVNUJHQ-AWEZNQCLSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 441.49, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.66
Compound (SMILES): COc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
InChIKey: KPKUASJRSIECLJ-SNVBAGLBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.35, ALogP 3.65, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CC[C@H]3CCCN3C)cc(F)c2F)c1
InChIKey: DWIFPRVVASXUJK-GOSISDBHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 359.46, ALogP 4.06, HBA 3, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1cccc(Cl)c1
InChIKey: WJSNUMIOITZHKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 336.76, ALogP 2.02, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): Cc1cccc(OCc2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: FGOIXPDJFSFBTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 15070 nM (pChEMBL 4.820000171661377)
Descriptors: MW 314.39, ALogP 1.09, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): Cc1ccc([Te]Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ARFHGTGKXRNEDW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 388.95
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: USGTZNGCEOZTCY-QRQLOZEOSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human CPA1 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 455.49, ALogP 1.69, HBA 5, HBD 5, PSA 158.82, QED 0.21
Compound (SMILES): Cn1c(Oc2ccccc2-c2ccc(Cl)cc2)cc(=O)n(O)c1=O
InChIKey: GQIUZJKNJVENMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-oligo(dT)16 and [3H]-TTP incubated for 20 mins by liquid scintillation spectrometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.75, ALogP 2.9, HBA 6, HBD 1, PSA 73.46, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIKey: KQYVDEWSKFDTLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 471.6, ALogP 4.83, HBA 5, HBD 0, PSA 53.09, QED 0.33
Compound (SMILES): CO[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@H](C(=O)O)CC1
InChIKey: VOICMNBKPATLIE-AJHZIAPWSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human Gal4-fused RORalpha LBD (272 to 556 residues) expressed in human Jurkat cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 657.58, ALogP 5.68, HBA 5, HBD 1, PSA 100.98, QED 0.3
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3cccc(F)c3C2)CC1
InChIKey: YKLLQSPNTXNQJT-JCNLHEQBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 347.48, ALogP 3.4, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): C[C@@H]1C[C@H](O)[C@@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCc1ccoc1.N
InChIKey: QENGBUDRUMRCDR-CGTWFDGSSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of full length C-terminal His6-tagged ERAP1 (unknown origin)-mediated chicken ovalbumin antigenic epitope processing assessed as reduction in generation of mature antigenic epitopes of length ranging from 8mer to 13mer using SGLEQLESIINFEKL as substrate by Rapidfire-MS analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.44, ALogP 4.05, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: IUSAKVJVOXSIAJ-UFYAXEQYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 821.92, ALogP 2.8, HBA 8, HBD 4, PSA 186.56, QED 0.31
Compound (SMILES): CCOC1Cc2ccccc2[C@]2(CC[C@@H](NCC3CCCCC3)CC2)O1
InChIKey: LKSVIRCJQQMHGO-FXCIWXGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 357.54, ALogP 4.93, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2n1)c1ccc(F)c(F)c1
InChIKey: OVKUJIWKLRCCMQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat liver MAO-B using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 273.24, ALogP 3.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=c1cc(-c2cccc(N3CCOCC3)c2)oc2c1ccc1ccccc12
InChIKey: BHUMCTDKJCTGFC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 318.5 nM (pChEMBL 6.5)
Descriptors: MW 357.41, ALogP 4.45, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): CCOc1cccc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1
InChIKey: YBOKJFMPYGEQQO-HSZRJFAPSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.57, ALogP 3.6, HBA 5, HBD 3, PSA 107.97, QED 0.19
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIKey: CGLYNQHJAXXHAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 523.63, ALogP 8.55, HBA 4, HBD 0, PSA 42.68, QED 0.18
Compound (SMILES): CCOc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: CMMQADPPZQOPCQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.56, ALogP 2.66, HBA 7, HBD 3, PSA 92.51, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc2c(c(-c3ccncc3)c1)OCO2
InChIKey: BFKKZVMQJNNEFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 387.44, ALogP 3.15, HBA 7, HBD 2, PSA 109.17, QED 0.66
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIKey: YITUGUNLCGLOII-GXTWGEPZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as decrease in IFNalpha/IL2-induced STAT phosphorylation preincubated for 1 hr followed by IFNalpha/IL2 stimulation and measured after 15 mins by fluorescence assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 434.44, ALogP 1.9, HBA 9, HBD 3, PSA 118.24, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JTCJBXUVRSJCJR-AKEZKNPOSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.736 nM (pChEMBL 9.130000114440918)
Descriptors: MW 3758.29
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(-c4ccccc4)cs3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: QZMNZOKFKLHUKQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 486.6, ALogP 3.9, HBA 7, HBD 1, PSA 96.77, QED 0.47
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(Cl)c(F)c2)cs1
InChIKey: FTVLLEIAEUNRNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Induction of human c-ABL phosphorylation at Y245/Y412 residues in bacmam-induced HEK-MSR2 cell lysates by in-cell Western blot analysis
Measurement: EC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.72, ALogP 3.56, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): COc1ccncc1Nc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N
InChIKey: XBYHUYXRZWZBOJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Enzymologic Experiment of FGFR4: In this experiment, the inhibitory effect of the compounds on FGFR4 kinase activity was tested by a fluorescence resonance energy transfer (TR-FRET) method, and the half maximal inhibitory concentration (IC50) of the compounds on the FGFR4 kinase activity was determined. 1) 15 μL of FGFR4 enzyme solution was added to a 384-well plate, and the final concentration of the enzyme was 0.15 nM. 2) 15 μL of diluted solution in gradient of the compound was added. 3) 15 μL of a substrate mixture containing substrate polypeptide with a final concentration of 550 nM and ATP with a final concentration of 10200 μM was added. 4) The mixture was incubated for 0.53 hours at room temperature. 5) 10 μL of EDTA and a test solution comprising labeled antibody were added, and the plate was incubated for 1 hour at room temperature. 6) The fluorescence signal values of each plate were determined by a microplate reader at 665 nm. 7) The inhibition rates were calculated according to the fluorescence signal values.
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 542.56, ALogP 2.65, HBA 10, HBD 2, PSA 162.67, QED 0.42
Compound (SMILES): Cc1ccc(CN(C)CCCCN2C(=O)CCc3ccccc32)c(C)c1
InChIKey: XSXHPHKBHYXVMP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes in the presence of sigma1 receptor ligand (+)-pentazocine incubated for 120 mins by scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 350.51, ALogP 4.49, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)CC2)c1
InChIKey: KKMFSVNFPUPGCA-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 432.4, ALogP 2.64, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(F)c(Br)c2)n(C)c1=O
InChIKey: RYRWLXOBMISEDI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB603 from recombinant human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.26, ALogP 1.75, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCCCCC2)cc1
InChIKey: SZGBHOUXGOLUGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant full length human carbonic anhydrase-7 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 282.37, ALogP 1.35, HBA 3, HBD 1, PSA 80.47, QED 0.89
Compound (SMILES): Cn1c(N2CCC(C)(CN)CC2)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O
InChIKey: BHGFUFNIOHAHFW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincubated for 30 to 60 mins followed by substrate addition and measured after 30 mins bpV-based fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.39, ALogP 3.39, HBA 7, HBD 2, PSA 90.17, QED 0.78
Compound (SMILES): Fc1ccc([C@@H]2C[C@H]2N[C@H]2CC[C@@H](Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1F
InChIKey: WDIBYDGOTYSGMR-VOMKJEOTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) by Promega MAO-Glo assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.52, ALogP 5.94, HBA 5, HBD 2, PSA 49.84, QED 0.43
Compound (SMILES): C=Cc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: BMFZKYPZQIDMPH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 572.09, ALogP 6.45, HBA 7, HBD 2, PSA 118.37, QED 0.22
Compound (SMILES): O=c1cc(NCC(O)CN2CCN(c3nccc4ncccc34)CC2)c2cc(F)ccc2o1
InChIKey: LYIMJKFUHYOWBM-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.49, ALogP 2.47, HBA 8, HBD 2, PSA 94.73, QED 0.43
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: OPMJBWVXRQIVBZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 626.68, ALogP 5.83, HBA 8, HBD 2, PSA 119.09, QED 0.19
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1ccc(C(C)(C)C)cc1
InChIKey: FZAGACPJYOVECE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 286.42, ALogP 4.29, HBA 2, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): O=C(Oc1cccc(N2CCCCC2)c1)N1CCC(c2ccc(F)cc2)CC1
InChIKey: GXOTXOGCTMSOOX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant His-tagged MGL expressed in Escherichia coli BL21 DE3 cells using AHMMCE as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after every 15 mins for 3 hrs by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.48, ALogP 5.19, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)sc2/C=C/C(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIKey: FEOYEUYHQSHVNA-ZHACJKMWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase9 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 481.57, ALogP 4.32, HBA 8, HBD 1, PSA 82.15, QED 0.48
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4c5c(nc6ccccc46)CCC5)CC3)c2c1
InChIKey: BIULMVQRVRFGEB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in HEK293 cells assessed as reduction in 5-HT reuptake incubated for 30 mins followed by centrifugation for 15 secs and measured after 30 mins
Measurement: IC50 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 449.6, ALogP 5.22, HBA 4, HBD 1, PSA 58.95, QED 0.41