lovingscience/chembl-v37-raw-activities huggingface dataset:
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)OC(C)(C)C
InChIKey: RTHCPFAYQSPHAZ-PZUNEJSGSA-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 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 732.78, ALogP 4.11, HBA 11, HBD 5, PSA 240.11, QED 0.04
Compound (SMILES): COc1ccc(-c2c(NC3=NCCS3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: NYOZMHBZGICBFL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 493.59, ALogP 5.55, HBA 7, HBD 2, PSA 83.78, QED 0.34
Compound (SMILES): Brc1cccc2c1nnn2CC1CCCCC1
InChIKey: USXIYITXGHEERF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 294.2, ALogP 3.77, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cscn2)cc1)c1ccccc1
InChIKey: AYBBGNZJFZCOTQ-CCUDOUGISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 437.56, ALogP 7.28, HBA 3, HBD 1, PSA 50.19, QED 0.24
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(CN2CCCC[C@@H]2c2ccccc2)cc1F
InChIKey: DZNJGUKSALCSFN-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 450.54, ALogP 4.34, HBA 6, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)c(F)c1
InChIKey: JHGPLJRTRBPXNE-XZOQPEGZSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 546.64, ALogP 4.57, HBA 5, HBD 2, PSA 114.09, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: BEIFOQGYNJPYEP-BPXGVECKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 693.21, ALogP 0.02, HBA 7, HBD 8, PSA 241.28, QED 0.06
Compound (SMILES): O=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ccc(F)cc1)CC2)N1CCCCC1
InChIKey: KKPOWDWZJRSNTP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 446.57, ALogP 4.33, HBA 4, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(C(C)C)C2.Cl.Cl
InChIKey: HUCUWZWHUHKWRB-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 457.67, ALogP 4.9, HBA 7, HBD 2, PSA 70.15, QED 0.5
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCN=C=S)cc3O)nc2n1C1CCCC1
InChIKey: MEHMJRAEVOOLEJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC peptide as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 535.67, ALogP 4.7, HBA 9, HBD 3, PSA 124.74, QED 0.14
Compound (SMILES): CCN1CCN(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1
InChIKey: WLWZCLIYGFDPGU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 409.62, ALogP 5.11, HBA 4, HBD 1, PSA 39.6, QED 0.76
Compound (SMILES): COc1cc(/C=C2\Sc3ncccc3C2=O)c(I)cc1O
InChIKey: FQDBPCMETWXGTK-MLPAPPSSSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 411.22, ALogP 3.73, HBA 5, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1
InChIKey: SYESRLROGWWHBF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.45, ALogP 1.53, HBA 7, HBD 2, PSA 105.14, QED 0.68
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4ccnc(C(F)(F)F)n4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIKey: GRFBCCOKPGXGLB-ZYHUDNBSSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.34, ALogP 2.56, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): Cn1ccc2c1c1c(N)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ITDRXDTWCNITTA-FRJWGUMJSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 mins by TLC scanner-based analysis relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.32, ALogP -0.88, HBA 9, HBD 4, PSA 131.58, QED 0.48
Compound (SMILES): COc1cc(CN2CCc3c(cc(CN4CCCC4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
InChIKey: OOPRWCNRGGKSBQ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Kd = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 501.6, ALogP 5.59, HBA 4, HBD 1, PSA 65.86, QED 0.46
Compound (SMILES): Cn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1cccnn1
InChIKey: XZAMPYVEQBIWBI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.34, ALogP 1.82, HBA 8, HBD 2, PSA 105.82, QED 0.54
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: JJNHTXUTHLHINR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sc(C(c2ccccc2)c2ccccc2)cc1-c1ccccc1)C(=O)O
InChIKey: PPQUOEXPYZVKST-DEOSSOPVSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.66, ALogP 5.04, HBA 4, HBD 5, PSA 128.3, QED 0.11
Compound (SMILES): COc1ccc(COc2ccc(-c3ncc(C(=O)O)c(=O)[nH]3)cc2-n2ccnn2)cc1
InChIKey: KRVGRPYKJZBJCK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 419.4, ALogP 2.3, HBA 8, HBD 2, PSA 132.22, QED 0.47
Compound (SMILES): Cc1cccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c1
InChIKey: GJKSEDOCJGXBNB-YNEHKIRRSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 452.52, ALogP 0.74, HBA 11, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: HRYQDHZDJRXLKL-YYXDJDCMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1635.87
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(-c3ccc(F)cc3)c2c1
InChIKey: MBGJBVDBIAHATP-BHVANESWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 673.79, ALogP 8.06, HBA 6, HBD 0, PSA 87.98, QED 0.15
Compound (SMILES): COP(C)(=O)NC1CCCN(c2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: WMRSIQUQRVGMRD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.26, ALogP 3.25, HBA 8, HBD 3, PSA 125.11, QED 0.18
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(-c4cc(Cl)cc(Cl)c4)o3)c2c1
InChIKey: WICNFMTYERIDMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 415.32, ALogP 6.08, HBA 3, HBD 2, PSA 50.19, QED 0.36
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(C2CCCCC2)[nH]c2ccccc12
InChIKey: MKFNDDOEEADMLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as CP55940-induced cAMP level by hit-hunter cAMP assay
Measurement: EC50 = 992 nM (pChEMBL 6)
Descriptors: MW 348.45, ALogP 5.62, HBA 2, HBD 1, PSA 58.93, QED 0.48
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N
InChIKey: VHGWZVVNPZZQME-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.51, ALogP 1.53, HBA 9, HBD 1, PSA 146.98, QED 0.43
Compound (SMILES): C=CC(=O)Nc1nc(-c2ccccc2OC)cs1
InChIKey: LOGVRRPIAYXNRW-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.32, ALogP 2.94, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): O=c1cc2n(cc1O)CCN(Cc1ccccc1C(F)(F)F)C2
InChIKey: JBRCWPPLLMSMCA-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 324.3, ALogP 2.59, HBA 4, HBD 1, PSA 45.47, QED 0.92
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N2
InChIKey: MBGPBHRYFCMIPN-XIQIEEFNSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1636.75
Compound (SMILES): CCCC[C@H](NC(=O)c1ccc(C)c(NC(=O)c2ccc(-c3ccccc3Cl)s2)c1)C(N)=O
InChIKey: JWDBEVTZMSQBFU-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 484.02, ALogP 5.4, HBA 4, HBD 3, PSA 101.29, QED 0.38
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCCC5(CCNCC5)C4)cc3)sc2n1
InChIKey: WYCMYEYKMJCVPR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 463.65, ALogP 4.13, HBA 6, HBD 3, PSA 83.28, QED 0.53
Compound (SMILES): CC1(C)N=C(c2ccccc2)c2ccc(Cl)cc2N(c2ccc(NCCN)cc2)C1=O
InChIKey: AIWDWTNSTZRBRD-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.96, ALogP 5, HBA 4, HBD 2, PSA 70.72, QED 0.6
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(Cl)c3)ccc12
InChIKey: FKSISFIMDLNAQG-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.8, ALogP 4.27, HBA 4, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)Nc5nnn[nH]5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JPWLOVUVPPBICZ-ZDSRQCJTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 593.86, ALogP 7.51, HBA 6, HBD 2, PSA 109.86, QED 0.27
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN4CC(O)C4)c4ccccc43)CC2)CC1
InChIKey: LCHNDEARQJNFQA-GRGXKFILSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 409.62, ALogP 4.67, HBA 4, HBD 1, PSA 31.64, QED 0.78
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccccc1-c1ccc2ncsc2c1)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: GIQMBMSZUMJEOK-HNNXBMFYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 470.58, ALogP 2.65, HBA 7, HBD 2, PSA 143.01, QED 0.52
Compound (SMILES): Nc1c(N2CCN(C3CCCCC3)CC2)cc(Nc2ccc(C(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O
InChIKey: YLGUWQFLCMWHDK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type human His-tagged TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system by HTRF assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.62, ALogP 4.94, HBA 7, HBD 3, PSA 115.97, QED 0.31
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2cnc(F)c(F)c2)CC(C)(C)N1
InChIKey: MQZRSIMQTSZLLU-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 cYTA48P envelope glycoprotein gp120 infected in human TZM-b1 cells assessed as induction of conformational changes measured after 48 hrs
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 340.37, ALogP 1.72, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): O=C(NCCc1ccccc1F)c1ccc(-c2ccccc2)cn1
InChIKey: MTPPMGLJDQFFJA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in hypoxia-induced human HCCLM3 cells co-transfected with luciferase reporter plasmid containing five copies of HREs and pRL-SV40 plasmid encoding Renilla luciferase incubated with compound under normoxia for 1 hr followed by hypoxia induction and measured after 24 hrs by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 320.37, ALogP 3.86, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): OCCCC#Cc1cncc(OCC2(Cc3cccc(Cl)c3)CCCNC2)c1
InChIKey: SDTCAZIAOUGNFP-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 12.48 nM (pChEMBL 7.900000095367432)
Descriptors: MW 398.93, ALogP 3.85, HBA 4, HBD 2, PSA 54.38, QED 0.55
Compound (SMILES): CC(C)=Cc1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: SJYYBLLDALREIY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2/Gbeta1gamma2
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 248.33, ALogP 0.63, HBA 6, HBD 1, PSA 71.17, QED 0.83
Compound (SMILES): C[C@](O)(CSc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: YMADIQIWOLZICQ-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 448.39, ALogP 5.08, HBA 4, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CC[C@@](C)(C#N)C(N)=N3)c2)nc1
InChIKey: CVLSLISEKNKGRA-SFTDATJTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 120 mins using APP swedish mutant as substrate by FRET assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 395.44, ALogP 3.38, HBA 6, HBD 2, PSA 113.39, QED 0.82
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2ccc(F)cc2)C3)n(C)c1=O
InChIKey: CTUMSDCOWIXQDI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B 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 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.33, ALogP 0.59, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CCCCCCCCCCCCc1ccc(NC(=O)C(=O)N2C[C@H](Oc3ccc(CCS(=O)(=O)OCC)cc3)[C@H](Oc3ccc(/C=C/S(=O)(=O)OCC)cc3)C2)cc1
InChIKey: YOHMTRLWQJMOJM-RYPULPRWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 841.1, ALogP 8.07, HBA 10, HBD 1, PSA 154.61, QED 0.05
Compound (SMILES): CC(C)N(CCO)Cc1nc2c(OCC3CCCCC3)cccc2[nH]1
InChIKey: RAXKWOKUKDAILO-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.49, ALogP 3.72, HBA 4, HBD 2, PSA 61.38, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: LSTCQUNBWNVCHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Fluorescence Polarization Assay: Expression and purification of the BRD4(I) recognition domain: colonies of newly transformed plasmid DNA from E. coli BL21(DE3)-condon plus-RIL cells were cultivated in 50 mL of Terrific Broth medium containing 50 μg/mL kanamycin and 34 μg/mL chloramphenicol at 37° C. overnight (starting culture). The starting culture was then diluted 100-fold in 1 L of fresh TB medium and the cells were grown at 37° C. to an optical density of about 0.8 at  and then the temperature was lowered to 16° C. When the system was equilibrated at 16° C., the optical density at  was approximately 1.2, and protein expression was induced with 0.2 mmol of isopropyl-β-D-thiogalactopyranoside (IPTG) overnight at 16° C. Bacteria were harvested by centrifugation (4000×g, 20 minutes, 4° C.) and stored as a pellet at −80° C. The cells expressing His 6-tagged protein was resuspend in lysis buffer [50 mmol 4-hydroxyethylpiperazineethanesulfonic acid (HEPES), 25° C., pH 7.5, 500 mmol NaCl, 10 mmol imidazole, 5% glycerol and freshly added 0.5 mmol of tris(2-carboxyethyl)phosphine hydrochloride (TCEP) and 1 mmol of phenylmethanesulfonyl fluoride (PMSF)] and lysed at 4° C. using JN 3000PLUS high pressure homogenizer (JNBIO-Guangzhou, China). The lysate was clarified by centrifugation (12,000×g for 1 hour at 4° C.) and applied to a nickel-nitriloacetate agarose column. The column was washed once with 50 mL of wash buffer containing 30 mmol of imidazole. The protein was eluted using imidazole in an elution buffer in a stepwise elution (100-250 mmol imidazole in 50 mmol HEPES, 25° C., pH 7.5, 500 mmol NaCl, 5% glycerol). All fractions were collected and monitored by SDS-polyacrylamide gel electrophoresis (Bio-Rad Criterion TM Precast Gels, 4-12% Bis-Tris, 1.0 mm, from Bio-Rad, CA). After 1 mmol of dithiothreitol (DTT) was added, the eluted proteins were treated with tobacco plaque virus (TEV) protease overnight at 4° C. to remove the His6 tag. The protein was concentrated and further purified by size exclusion chromatography on a Superdex 75 16/60 HiLoad gel filtration column. The samples were monitored by SDS-polyacrylamide gel electrophoresis and concentrated to 8-10 mg/mL with gel filtration buffer, 10 mmol Hepes pH 7.5, 500 mM NaCl, 1 mmol DTT, and used for protein binding assays and crystallization.
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 499.62, ALogP 2.96, HBA 7, HBD 0, PSA 77.81, QED 0.55
Compound (SMILES): Cc1ccncc1CNC(=O)c1c(O)c2cc(F)cc3c2n(c1=O)C(C)CC3
InChIKey: PNKFIZDBDDKBQI-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells harboring NFkB promoter-driven secreted alkaline phosphatase assessed as induction of NFkB after 12 hrs by spectrophotometric assay
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 381.41, ALogP 2.99, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): O=C(c1cc2ccncc2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: WORAGLYTERKFFO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 351.41, ALogP 1.79, HBA 5, HBD 1, PSA 74.35, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccncc3Sc3ccncc32)cc1
InChIKey: FDVBTHSWEDEFOZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 350.4, ALogP 3.4, HBA 6, HBD 2, PSA 78.35, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(O)c2ccccc2-c2ccccc2)C(C)C)C[C@H](C(=O)OC)C1
InChIKey: GHUQZSZCASQUOS-FIPMVJOWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 751.82, ALogP 3.53, HBA 9, HBD 5, PSA 180.36, QED 0.15
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SCCC(=O)O)n2)c1C
InChIKey: ZGUZSFPMEANCQE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.83, ALogP 4.06, HBA 5, HBD 2, PSA 75.11, QED 0.47
Compound (SMILES): [N-]=[N+]=N[C@H]1[C@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
InChIKey: XUEIBXCAJDYYBE-XBNNLADJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 699.43, ALogP -1.02, HBA 20, HBD 6, PSA 358.18, QED 0.06
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XYHXHVVVRNMXHQ-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 479.45, ALogP 1.35, HBA 10, HBD 1, PSA 117.31, QED 0.47
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: JDPFLTTTZILSHX-WLOLSGMKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 518.11, ALogP 5.91, HBA 4, HBD 4, PSA 95.83, QED 0.19
Compound (SMILES): CCOc1cc(C)cc(C(=O)NNS(=O)(=O)c2ccc(F)cc2F)c1
InChIKey: RWMLDRDVSNFDQC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 370.38, ALogP 2.3, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): O=C(C1CCCCC1)n1nc(Br)c(=O)[nH]c1=O
InChIKey: PJKJOZFAOCUTSR-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of SQOR (unknown origin) using sodium sulfide, sodium sulfite and coenzyme Q1 by UV absorbance method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.13, ALogP 0.91, HBA 5, HBD 1, PSA 84.82, QED 0.84
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S+]([O-])CC(=O)OC(C)C)cc3)n2C)c(Cl)c1Cl
InChIKey: AAEJJVBIBMJYHI-NISQWKGESA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 525.45, ALogP 4.32, HBA 6, HBD 2, PSA 103.62, QED 0.34
Compound (SMILES): COCCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
InChIKey: BKDLGAKRAHVMNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 474.57, ALogP 2.6, HBA 10, HBD 2, PSA 101.73, QED 0.42
Compound (SMILES): COc1ccc2c(c1)[C@@H]1CCN[C@]1(C)CO2
InChIKey: DHUKMBVSSOBFOR-WCQYABFASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(Cn2cc(COc3ccc(/C=N/Nc4nnc(-c5ccccc5)c(-c5ccccc5)n4)cc3)nn2)cc1
InChIKey: PRLFIHJIZUSELH-HNSNBQBZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus-expression system using Rh-EVNLDAEFK-Quencher substrate after 90 mins by FRET assay
Measurement: IC50 = 11420 nM (pChEMBL 4.940000057220459)
Descriptors: MW 583.61, ALogP 5.78, HBA 11, HBD 1, PSA 146.14, QED 0.11
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(N)=O)C(C)(C)C)C(C)C
InChIKey: CFIYPSIVXGIFSY-JXSWVQROSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 19.57 nM (pChEMBL 7.710000038146973)
Descriptors: MW 2832.13
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2cccc(F)c2)nc2ccccc12
InChIKey: ZCEMYTZQVVQYGV-VAWYXSNFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 350.44, ALogP 4.3, HBA 4, HBD 1, PSA 41.05, QED 0.65
Compound (SMILES): Brc1ccc(-c2csc3nccn23)cc1
InChIKey: LVDOGHLCDFUJNK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 379.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 279.16, ALogP 3.83, HBA 3, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCC(=O)C2CCCCCC2)c2ccccc2)cc1
InChIKey: MSEGDVOYFLNBPZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of human CaMKIIalpha using calmodulin and syntide-2 incubated for 15 mins by ELISA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.58, ALogP 5.21, HBA 4, HBD 0, PSA 63.68, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2nn(S(=O)(=O)c3c(Cl)cccc3Cl)c3ccccc23)cc1
InChIKey: KVMHZJKRRYQVLN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 447.3, ALogP 4.95, HBA 5, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): Cc1c(C(=O)N2CCC(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: HQZAUAUHIYWPNF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 519.56, ALogP 2.84, HBA 8, HBD 1, PSA 118.02, QED 0.41
Compound (SMILES): C[C@@H]1Cc2c(C(=O)O)ccc(O)c2C(=O)O1
InChIKey: QRLBIKRXEQOMSF-RXMQYKEDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.2, ALogP 1.19, HBA 4, HBD 2, PSA 83.83, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: YXIPUNGXBOEBLT-LMIAFVLDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2822.43
Compound (SMILES): CN1CCN(c2ccc(-c3cn4c(-c5ccc(O)cc5)cnc4cn3)cc2)CC1
InChIKey: MOFWRHVJFVADOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 385.47, ALogP 3.52, HBA 6, HBD 1, PSA 56.9, QED 0.58
Compound (SMILES): COc1ccc(C(C)(C)C)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: QLULFDYIRVQWRX-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 519.59, ALogP 6.44, HBA 5, HBD 1, PSA 74.59, QED 0.41
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c1N
InChIKey: PXTILRULVYWNTI-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 649.41, ALogP -2.48, HBA 19, HBD 7, PSA 326.99, QED 0.14
Compound (SMILES): COC(=O)N1CCC(CNC(=O)Nc2ccccc2)CC1
InChIKey: ZCHKSFNXYFBOEY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 270000 nM (pChEMBL 3.569999933242798)
Descriptors: MW 291.35, ALogP 2.29, HBA 3, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): N#Cc1c(Cl)cccc1Oc1ccc(-c2nnco2)cc1
InChIKey: TWDDPZMYXHDCED-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.7, ALogP 4.05, HBA 5, HBD 0, PSA 71.94, QED 0.73
Compound (SMILES): NCc1ccc2c(-c3cccc(C(N)=S)c3)c[nH]c2c1
InChIKey: YROXDOAFLCALCI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 281.38, ALogP 2.93, HBA 2, HBD 3, PSA 67.83, QED 0.65
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FNOHRSLMYMIOAC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 485.5, ALogP 0.8, HBA 8, HBD 1, PSA 125.67, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CN2C(=O)c3c(c(C)n(-c4ccccc4)c3C)C2=O)CC1
InChIKey: PTNGQUVJNJDFSL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay
Measurement: IC50 = 94300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 444.54, ALogP 3.48, HBA 6, HBD 0, PSA 58.02, QED 0.56
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: ZWFMFNDYOSIOCV-LAARVIISSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 781.18, ALogP 10.57, HBA 5, HBD 3, PSA 121.8, QED 0.08
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: TYXRECCTEWHJGW-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 535.02, ALogP 6.19, HBA 5, HBD 2, PSA 95.94, QED 0.31
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3c(Cl)cncc3Cl)ccc21
InChIKey: LVTNWWJDTUVCBK-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 395.29, ALogP 3.95, HBA 6, HBD 2, PSA 72.08, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(C=O)CC2
InChIKey: PIORUUQSJASDET-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D catalytic domain using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.45, ALogP 3.87, HBA 3, HBD 1, PSA 54.56, QED 0.68
Compound (SMILES): O=C(CCNC1CNC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: QGMJTMWZKCODLW-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 414.56, ALogP 1.96, HBA 8, HBD 4, PSA 90.97, QED 0.49
Compound (SMILES): O=C(CCc1ccc(-c2ccc(Cl)cc2)cc1)N1CCCC1
InChIKey: KIEHFPQELRPEOU-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 313.83, ALogP 4.56, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(NCC4CC4)c3)cc2)c1
InChIKey: SCOXTVBTPMVBKV-QGZVFWFLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.51, ALogP 5.07, HBA 4, HBD 2, PSA 63.25, QED 0.55
Compound (SMILES): NCc1ccc2[nH]cnc2c1
InChIKey: WHYXSYWCALWOKX-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 147.18, ALogP 1.02, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): COc1ccc2nc3c(c(NCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIKey: WXZWIKAVMLFELK-IFUPQEAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 471.61, ALogP 4.09, HBA 5, HBD 4, PSA 105.06, QED 0.28