lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: UUPHPKKIPSWLBT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 373.34, ALogP 3.37, HBA 4, HBD 3, PSA 90.48, QED 0.48
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: KTAQMOJYRBWDFK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HEK293T cells assessed as transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1009 nM (pChEMBL 6)
Descriptors: MW 618.75, ALogP 5.98, HBA 6, HBD 3, PSA 133.24, QED 0.2
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cccc(C(F)(F)F)c2)[C@@H]1C
InChIKey: XUQRWWGOYHSAHA-SLQAJWMNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 620.63, ALogP 6.99, HBA 7, HBD 1, PSA 105.09, QED 0.22
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(/C=C/c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1
InChIKey: YCLAFZBSFWLXSD-QPJJXVBHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at His-tagged human FXR LBD assessed as induction of coactivator SRC-1 peptide recruitment measured after 30 mins by plate reader analysis
Measurement: EC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 558.46, ALogP 7.9, HBA 6, HBD 1, PSA 79.46, QED 0.26
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)C[C@H]1C
InChIKey: SKZPLBFYOPPFIH-QGZVFWFLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 2 hrs by HTRF assay
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 668.99, ALogP 6.66, HBA 8, HBD 1, PSA 121.14, QED 0.14
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)ncn1
InChIKey: PFOOSTYYGDXTKA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.42, ALogP 6.13, HBA 5, HBD 3, PSA 88.17, QED 0.34
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(F)cc1
InChIKey: RTETZRVTCAMFFZ-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
Measurement: Kd = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 312.31, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1N[C@H]1CC[C@@H](C(N)=O)CC1
InChIKey: YCFZRTPAYLSXMM-JNSHFYNHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.42, ALogP 3.44, HBA 6, HBD 3, PSA 116.72, QED 0.66
Compound (SMILES): Cc1cccc([C@@H](O)C(=O)Nc2ccc(-c3cnc(N)c(C(=O)NC(C)C)c3)c(C)c2)c1
InChIKey: GZISLAWEFNWGCT-JOCHJYFZSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 432.52, ALogP 3.76, HBA 5, HBD 4, PSA 117.34, QED 0.47
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(C)Cc1ccc(Cl)cc1
InChIKey: OHHCIRJUIDNYFH-IZZNHLLZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 496.09, ALogP 8.43, HBA 3, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@H]2c1cccc(F)c1
InChIKey: GBIZDVRRLALZAJ-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.38, ALogP 2.6, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): CCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OCC
InChIKey: VINMKZJKPGADJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 330.36, ALogP 0.24, HBA 7, HBD 2, PSA 124.79, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: BHSBXYPZNKQJQJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.35, ALogP 1.05, HBA 4, HBD 3, PSA 114.18, QED 0.78
Compound (SMILES): Cc1cccc(C)c1CN1CC(C(N)=O)Oc2ccccc21
InChIKey: JXBOBTYCILJUPV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 296.37, ALogP 2.56, HBA 3, HBD 1, PSA 55.56, QED 0.95
Compound (SMILES): [2H]C([2H])([2H])N1C(=O)[C@@H](F)C[C@@H]1C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: PRJUAPRAKGTSJJ-VDGSWKMJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 preincubated for 1 hr followed by CD3 and CD28 stimulation measured after 20 hrs by AlphaLISA method
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 656.57, ALogP 5.19, HBA 4, HBD 1, PSA 83.55, QED 0.35
Compound (SMILES): Cc1c(NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIKey: SWPZLABVLATEQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped- flow CO2 hydration assay
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 388.41, ALogP 1.86, HBA 5, HBD 4, PSA 143.53, QED 0.51
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=N\c2ccc(S(=O)(=O)NC(=N)N)cc2)cc1
InChIKey: CZDXMOVGCZWZDQ-MSXFZWOLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 471.5, ALogP 2.1, HBA 9, HBD 3, PSA 178.59, QED 0.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1-c1ccccc1)C(=O)O
InChIKey: GRORJDUSYRNCQE-LGAPAYSVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1591.89
Compound (SMILES): Cc1cc(C(=O)Nc2cncc(-c3cc(Cl)cc(Cl)c3)c2N2CCC(N)CC2)n(C)n1
InChIKey: NTRKYUHADCVHCH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 459.38, ALogP 4.28, HBA 6, HBD 2, PSA 89.07, QED 0.61
Compound (SMILES): O=C(O)c1ccccc1-c1cccc2c1c(-c1ccccc1)cn2Cc1cccc2ccccc12
InChIKey: KFIPPTVKFZQMJH-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 453.54, ALogP 7.88, HBA 2, HBD 1, PSA 42.23, QED 0.29
Compound (SMILES): COC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZZECMHLTXSPBJB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 540.44, ALogP 3.66, HBA 6, HBD 2, PSA 113.01, QED 0.57
Compound (SMILES): Cc1nn(C)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: KQYWQHANVZWYRJ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.42, ALogP 2.71, HBA 7, HBD 2, PSA 97.72, QED 0.54
Compound (SMILES): O=C(CCCCCONC(=O)c1nccc2ccccc12)NO
InChIKey: BMUUUIGOTZRXBG-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-fusion tagged/C-terminal GST-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus infected insect cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 1.96, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): Cn1cnc2ncn(Cc3nc([C@H]4[C@@H]5CN(c6cccc(Cl)c6)C[C@@H]54)no3)c(=O)c21
InChIKey: PXCDDIGJGSYRSZ-FOLVSLTJSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.86, ALogP 2.06, HBA 9, HBD 0, PSA 94.87, QED 0.5
Compound (SMILES): Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)COCCOCc2cn(CCOc3ccc(N(Cc4cccc(O)c4Cl)CC4(c5ccccc5F)CCCC4)cc3)nn2)C(C)(C)C)cc1
InChIKey: IOOKGNDXFBQOTQ-YUFWIWHBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1079.74
Compound (SMILES): OCC(O)Cn1nnc2cc(-c3c[nH]c4ccccc34)ccc21
InChIKey: CZHIWENXJPDIOV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 308.34, ALogP 1.93, HBA 5, HBD 3, PSA 86.96, QED 0.54
Compound (SMILES): O=C(CC1CCN(Cc2ccccc2)CC1)Nc1n[nH]c2cc(-c3cccnc3)ccc12
InChIKey: MIIFHVXEAJWDFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.54, ALogP 4.87, HBA 4, HBD 2, PSA 73.91, QED 0.46
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ncccn2)nc2nc(OC)c(-c3nnn[nH]3)cc21
InChIKey: KWJUGHRFXRQCLM-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT-15 cells assessed as inhibition of 14C acetate incorporation into fatty acids measured after 24 hrs by scintillation counting based cellular lipids assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.44, ALogP 1.71, HBA 10, HBD 2, PSA 140.41, QED 0.41
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCNCC2CC2c2cccc3c2OCCO3)CC1
InChIKey: XIEHRTNAVGHOGK-WSUVESLISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 401.55, ALogP 3.37, HBA 4, HBD 2, PSA 62.83, QED 0.69
Compound (SMILES): O=C(c1ccc(Sc2cccc(C(F)(F)F)c2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
InChIKey: OXAVSEDRFGCUAY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL assessed as dissociation constant using 4-NPA as substrate
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 503.52, ALogP 6.44, HBA 4, HBD 1, PSA 57.61, QED 0.32
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIKey: FBMMJCLHMFIELU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 505.56, ALogP 2.73, HBA 9, HBD 2, PSA 145.97, QED 0.35
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCC(O)COc6cccc7[nH]c8ccccc8c67)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: YMYYDUDJQKQPQA-YCMWWSBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 2996 nM (pChEMBL 5.519999980926514)
Descriptors: MW 711.9, ALogP 7.57, HBA 7, HBD 3, PSA 88.21, QED 0.13
Compound (SMILES): CC(C)N1Cc2cc(C(F)(F)F)ncc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23
InChIKey: BNVSAXDUUSCZQU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 528.51, ALogP 3.51, HBA 7, HBD 1, PSA 82.42, QED 0.62
Compound (SMILES): Cc1nccc(N2C[C@@H]3C[C@@H]3c3nc(C4(NC(=O)c5ccc(F)cc5)CC4)ccc32)n1
InChIKey: LIKLGSNBWVOPFZ-WMZOPIPTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS stimulated human whole blood assessed as reduction in kynurenine production using tryptophan as substrate preincubated with compound for 15 mins followed by incubation with IFNgamma/LPS for overnight by LC/MS/MS analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.47, ALogP 3.99, HBA 5, HBD 1, PSA 71.01, QED 0.7
Compound (SMILES): C/C=C/c1[nH]c2nc(C)nc(Cl)c2c1Cl
InChIKey: DJTARJMJPYVPOK-ONEGZZNKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.11, ALogP 3.61, HBA 2, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): [2H]c1ccc2c(N3C[C@@H](C)N4Cc5nc(OC6CCNCC6)ccc5[C@H]4C3)ccc(C#N)c2n1
InChIKey: LLEKHSYWBGDDDL-WDOBXHAESA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293-Blue cells assessed as inhibition of R848-induced NF-kappaB/AP-1 activation measured after 20 hrs using quanti-blue as substrate by SEAP reporter gene based spectrophotometry assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 440.55, ALogP 3.4, HBA 7, HBD 1, PSA 77.31, QED 0.67
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)NO)c1
InChIKey: RQXCVXFEJHFUED-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 342.35, ALogP 2.66, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1OCc1cc(C#N)cc(C(=O)O)c1
InChIKey: AOLFGAICWOURJE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 uM of BAR-502 by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 335.28, ALogP 4.16, HBA 3, HBD 1, PSA 70.32, QED 0.91
Compound (SMILES): CC(C)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: WFZLOYYQIHKJAI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 331.42, ALogP 4.5, HBA 3, HBD 2, PSA 70.25, QED 0.57
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CCCN([C@@H](C)c4cnc(-n5cc(F)cn5)cn4)C3=O)CC2)n1
InChIKey: QSTYMDLOACKCHV-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin)
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 545.63, ALogP 3.65, HBA 10, HBD 2, PSA 133.64, QED 0.37
Compound (SMILES): Nc1nc(Cl)c2c(n1)N(Cc1cc(C(F)(F)F)ccc1Cl)C(=O)C2
InChIKey: SHDZNBAQAWUOQS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 377.15, ALogP 3.47, HBA 4, HBD 1, PSA 72.11, QED 0.81
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)cc2F)c1
InChIKey: ZKCWLHNBSUDOEE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): CN1C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1
InChIKey: JLRXYACKDQPJMD-XJIZABAQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1184.39
Compound (SMILES): CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(C5CC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1
InChIKey: JREIMVGWCLAHOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 643.69, ALogP 4.15, HBA 10, HBD 1, PSA 114.59, QED 0.3
Compound (SMILES): COc1ccccc1CNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: MNFKVBXMVYFICG-VMPREFPWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 494.64, ALogP 4.71, HBA 4, HBD 3, PSA 70.59, QED 0.27
Compound (SMILES): COc1cc(F)c2nc(-c3cc(C)cc4c(=O)n(C)cnc34)sc2c1
InChIKey: FCNIWUQNRMFWBU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 355.39, ALogP 3.67, HBA 6, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4cnc5n(C)cccc4-5)n3)c2)CC1
InChIKey: OADVNCSNMCTMIX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 441.54, ALogP 3.78, HBA 7, HBD 1, PSA 79.18, QED 0.52
Compound (SMILES): C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2
InChIKey: PZASAAIJIFDWSB-BFWXTJNGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes incubated for 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.55, ALogP 7.75, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): CNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CC1
InChIKey: HZOGAMMPPUPHGK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor in castration-resistant human LNCaP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 503.48, ALogP 3.1, HBA 5, HBD 1, PSA 89.33, QED 0.51
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: LRFUAJAYJSNHRR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 401.88, ALogP 3.89, HBA 4, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): CC(C)C(Nc1nnc[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: JZQCJXRTDMYCEG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 377.42, ALogP 4.26, HBA 4, HBD 3, PSA 86.46, QED 0.48
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(S(=O)(=O)c5cccnc5)C4)C3=O)c(=O)oc2c1
InChIKey: XMTDPPNVFQRQOF-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 553.64, ALogP 2.27, HBA 8, HBD 1, PSA 133.13, QED 0.33
Compound (SMILES): COc1ccc2occ(/C=C/c3ccc(O)cc3)c(=O)c2c1
InChIKey: YPXJJVLPIODHLO-GORDUTHDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using pargyline as incubated for 20 mins measuring increase in emission signal at 310 nm multimode plate reader assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 294.31, ALogP 3.68, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): Cc1cccc(-n2nc(-c3ccccc3)nc2CNc2ccc(C(=O)NO)cc2)c1
InChIKey: BUPCYONKWLSWKW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 399.45, ALogP 3.97, HBA 6, HBD 3, PSA 92.07, QED 0.34
Compound (SMILES): CN(c1cccc2ccccc12)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: YGCSFYKMJPJLIE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 654.79, ALogP 6.83, HBA 6, HBD 3, PSA 133.24, QED 0.13
Compound (SMILES): CCN(C(=O)C1CCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: LTMODGQJUNHLKL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 570.73, ALogP 4.88, HBA 5, HBD 2, PSA 94.74, QED 0.38
Compound (SMILES): COc1ccccc1C1=C(Nc2nc3ccccc3s2)C(=O)NC1=O
InChIKey: DKODQPUAYQCESR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 351.39, ALogP 2.78, HBA 6, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc2nc(NC(=S)Nc3ccc(I)cc3)sc2c1
InChIKey: ZDQLQHJBHMUAIB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 11210 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.29, ALogP 4.62, HBA 5, HBD 2, PSA 80.09, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(C(=O)c5c[nH]cn5)C4)C3=O)c(=O)oc2c1
InChIKey: PPPMGHIAXOKKFC-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 506.56, ALogP 2.05, HBA 7, HBD 2, PSA 131.85, QED 0.37
Compound (SMILES): C/C(=C\Cc1c(O)cc(C)c(C(=O)O)c1O)CC/C=C(\C)CC[C@H](O)C(C)(C)O
InChIKey: CWSUETWLMHLISD-LHDPSMIPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNNLDAEFK fluorogenic peptide as substrate incubated for 3 hrs by FRET assay
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 406.52, ALogP 4.23, HBA 5, HBD 5, PSA 118.22, QED 0.37
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(c3ccc(C#N)cc3)C2=O)CC(=O)N4)c1F
InChIKey: ZEALNXGKDNCEDZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.43, ALogP 4.02, HBA 6, HBD 1, PSA 107.79, QED 0.61
Compound (SMILES): CN(C)c1nccn2c(-c3cnc(N)nc3)c(-c3ccc(F)cc3)nc12
InChIKey: XDFWAKIRQLKZKR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.37, ALogP 2.64, HBA 7, HBD 1, PSA 85.23, QED 0.61
Compound (SMILES): CC[C@H](NC(=O)c1ccc(Cl)cc1)[C@@H]1[C@@H]2C[C@@H](n3cnc4ccc(F)cc43)C[C@@H]21
InChIKey: QJWFVIVYQTUNSR-QUXXCFOZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO by QPatch assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.91, ALogP 5.23, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(N)c2c(=O)n1-c1ccccc1
InChIKey: YHUNTIUERLPKIG-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full length His-tagged p110beta expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.43, ALogP 2.81, HBA 8, HBD 3, PSA 127.4, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: CTQLNFQDMBOOLY-VSZQRYKDSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1679.91
Compound (SMILES): O=c1c2cc(NCc3cccc(Br)c3O)ccc2nc2n1CCC2
InChIKey: XNIIZXAGWLPTRZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 20920 nM (pChEMBL 4.679999828338623)
Descriptors: MW 386.25, ALogP 3.42, HBA 5, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(C)n(S(=O)(=O)Oc3ccc(I)cc3)n2)cc1
InChIKey: BHMJOOIJDGJQIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 = 96570 nM (pChEMBL 4.010000228881836)
Descriptors: MW 454.29, ALogP 3.94, HBA 5, HBD 0, PSA 61.19, QED 0.56
Compound (SMILES): O=C(NO)c1cccc(C(=O)NOCc2ccc(Cl)cc2Cl)c1
InChIKey: AKSVFMBZKMKUPQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using fluorogenic substrate by fluorescence method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.18, ALogP 2.97, HBA 4, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12
InChIKey: HXAUJHZZPCBFPN-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged human AKT1 expressed in baculovirus expression system using TC-AHA-GRPRTSSFAEG-NH2 as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.86, ALogP 4.26, HBA 5, HBD 2, PSA 84.14, QED 0.59
Compound (SMILES): CC(C)NC(=O)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)C(C)C
InChIKey: MEWSPTWFCUUDLI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 380.46, ALogP 4.6, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): CNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCCCC1
InChIKey: UAQHIEJWSYVSST-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor in castration-resistant human LNCaP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 545.56, ALogP 4.27, HBA 5, HBD 1, PSA 89.33, QED 0.46
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CNC4=O)ncc2F)cn1
InChIKey: JNCWBEVUUBYIAS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.36, ALogP 2.38, HBA 7, HBD 2, PSA 108.52, QED 0.72
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)OC)c2F)c1=O
InChIKey: UFFQXMBSLZWFQG-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 428.46, ALogP 0.93, HBA 8, HBD 1, PSA 99.56, QED 0.56
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC[C@@H](O)[C@H](O)COc3cccc2c3)cc1OC
InChIKey: KMMZNLFAOHLXKG-NXKLTUDVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 761.91, ALogP 6.18, HBA 11, HBD 2, PSA 142.45, QED 0.25
Compound (SMILES): NC(=O)C1CN(Cc2cnnn2Cc2ccccc2)c2ccccc2O1
InChIKey: IYIWMWUJRWIAFC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 349.39, ALogP 1.58, HBA 6, HBD 1, PSA 86.27, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@](C)(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: JCOWJJBYVFZCKK-YXVKBCGGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1635.94
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UZRFNJPYRIBTTC-YBRRKNFDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 887.14, ALogP 2.27, HBA 11, HBD 9, PSA 260.21, QED 0.05
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
InChIKey: NHQAVYFVODYTGV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1B (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIG3
Assay: Inhibition of recombinant mouse LSD2 expressed in Escherichia coli using histone H3 peptide dimethylated at Lys4 as substrate by peroxidase-coupled assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.34, ALogP 3.25, HBA 3, HBD 2, PSA 64.35, QED 0.9
Compound (SMILES): COc1cc(NC(=O)[C@@H]2NCCC[C@@H]2C(C)C)ccc1-c1cnco1
InChIKey: OIIKHSCLQXVMOG-RDTXWAMCSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of human AAK1 expressed in HEK293 cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 343.43, ALogP 3.31, HBA 5, HBD 2, PSA 76.39, QED 0.87
Compound (SMILES): O=S(=O)(Nc1cccc(-c2n[nH]c3cc(F)ccc23)c1)C1CC1
InChIKey: JFRAZLUJHDWIPL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK7 expressed in Sf21 cells using JNK1 as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 331.37, ALogP 3.27, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): OCc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: QWFWQJOFUNDIAZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.37, ALogP 3.89, HBA 4, HBD 3, PSA 90.48, QED 0.49
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1
InChIKey: YGPHJRJCXOYFAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 453.5, ALogP 3.56, HBA 5, HBD 2, PSA 105.72, QED 0.45
Compound (SMILES): O=S(=O)(Nc1cccc(-c2n[nH]c3cc(F)ccc23)c1)c1cccnc1
InChIKey: XEYSYVDTGOQBTP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK7 expressed in Sf21 cells using JNK1 as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 368.39, ALogP 3.56, HBA 4, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): COc1ccccc1-c1c2oc(=O)c(C(=O)O)cc2cc2cc(C(=O)O)c(=O)oc12
InChIKey: RNKSIGKORGPGKZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncn[nH]3)cc(OC)c2n1[C@H]1CC[C@H](n2/c(=N/C(=O)c3cc(C)nn3CC)[nH]c3cc(C(N)=O)cc(OCCCN4CCOCC4)c32)CC1
InChIKey: QYQWMKKPFXQWFI-YALZGCRRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of mouse STING expressed in RAW-Lucia ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 902.03, ALogP 4.13, HBA 15, HBD 4, PSA 251.53, QED 0.11
Compound (SMILES): COc1ccc(/C=C\C(=O)c2cc(-n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)ccc2O)cc1
InChIKey: JKGWGMHMKRQONI-WQLSENKSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 480.48, ALogP 3.61, HBA 8, HBD 1, PSA 114.62, QED 0.24
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(Cc4cc5nc(-c6cnc(N)nc6)nc(N6CCOCC6)c5s4)CC3)oc12
InChIKey: WARUZPFHLRLCHE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 40 mins by ADP-glo plus luminescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 599.68, ALogP 2.37, HBA 12, HBD 2, PSA 169.83, QED 0.29
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-n4ccnc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: QKUMTMOJNZWMQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 462.92, ALogP 4.33, HBA 7, HBD 1, PSA 102.66, QED 0.39
Compound (SMILES): N/C(=N\C(=O)NCCc1ccccc1)Nc1cccc(-c2csc(N)n2)c1
InChIKey: PCVRCQPUHTZIEZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 380.48, ALogP 3.07, HBA 4, HBD 4, PSA 118.42, QED 0.4
Compound (SMILES): CC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)C1(NC(=O)COc2ccccc2-c2n[nH]c3ccc(Cl)cc23)CC1)C(=O)NC(=O)CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: CQCQNMJFDYVMFG-WLSDRMAQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) measured by surface plasmon resonance based pull down assay
Measurement: Kd = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 975.55, ALogP 3.03, HBA 12, HBD 8, PSA 271.04, QED 0.05
Compound (SMILES): COC1=CC(=O)N(C(=O)[C@@H](CCC(Cl)(Cl)Cl)NC(=O)C(C)(C)C)[C@@H]1CCC(Cl)Cl
InChIKey: QUDLJVQLUDQMJL-GHMZBOCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of R1881-stimulated AR transcription driven human LNCaP cells proliferation preincubated for 1 hr followed by R1881 addition and measured after 4 days by Alamar blue assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 510.67, ALogP 4.52, HBA 4, HBD 1, PSA 75.71, QED 0.49