lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)N1CC[C@H](F)C1
InChIKey: AGIPBGOLTFGLLO-KRWDZBQOSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibitory Assay: For the measurement of CH24H inhibitory activity, using the human CH24H lysate prepared in Experimental Example 2, the amount of 24-HC produced from cholesterol by catalytic activity of CH24H was measured in the presence of a test compound, and compared with that measured in the absence of the test compound. That is, a test compound solution at various concentrations was mixed with a reaction buffer (50 mM potassium phosphate containing 0.1% BSA and Complete, EDTA-free, pH 7.4) and human CH24H lysate. Then, [14C] cholesterol (53 mCi/mmol specific activity, 15 μM) was added, and CH24H reaction was performed at 37° C. for 5 hr. After completion of the reaction, a quenching solution consisting of chloroform/methanol/distilled water (2:2:1 v/v) was added, and the resulting 24-HC was extracted by shaking. The extract was applied to silica gel thin layer chromatography (ethyl acetate:toluene=4:6), and the obtained 14C-24HC fraction was measured with BAS2500 (Fujifilm Corporation).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.42, ALogP 3.07, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc(F)cc3)no2)cc1
InChIKey: UKZNQQSSGJGQOW-GIDUJCDVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 399.42, ALogP 5.96, HBA 4, HBD 0, PSA 52.33, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(Nc3ccc(N4CCN(C)CC4)cc3)[nH]n2)s1
InChIKey: FTQGZYSRWOTVEP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 1.711 nM (pChEMBL 8.770000457763672)
Descriptors: MW 369.49, ALogP 3.64, HBA 6, HBD 2, PSA 56.42, QED 0.72
Compound (SMILES): O=C(O)COc1ccc(OCc2ncc(-c3ccccc3)s2)cc1F
InChIKey: HGPGJOALZXWZIA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 3.99, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OOZYDSXHYTUKFZ-IFHHYUBFSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1576.76
Compound (SMILES): CC1=CC(OCC2=CC3CC(C2)C3(C)C)OC1=O
InChIKey: XLVPZGHKEFPDOL-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 248.32, ALogP 2.82, HBA 3, HBD 0, PSA 35.53, QED 0.57
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccccc1
InChIKey: CUAKSBCCEPGFJH-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 384.48, ALogP 4.66, HBA 4, HBD 1, PSA 53.4, QED 0.56
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CCCCCC2)cc1
InChIKey: ZTOUOCYMUXLHOP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta2 scintillation counting analysis
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 303.49, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(Br)cc2)cc1OC
InChIKey: SIFNZNQHQAPEAV-VCHYOVAHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.21, ALogP 3.23, HBA 4, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): O=c1[nH]c2ccc(-n3nnc4c(Cl)cc(-c5ccnn5Cc5ccc(Cl)cn5)cc43)cc2[nH]1
InChIKey: KFGULMUSOJKNHW-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells in 2 % DMSO using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 477.32, ALogP 4.2, HBA 7, HBD 2, PSA 110.07, QED 0.4
Compound (SMILES): Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)nc1
InChIKey: RDUOXFXAQJBINA-PKOBYXMFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 379.44, ALogP 2.5, HBA 5, HBD 2, PSA 71.84, QED 0.73
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](CS)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: ZOSLVKUEZLHWGS-WFXMLNOXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 443.65, ALogP 2.32, HBA 5, HBD 5, PSA 107.53, QED 0.42
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](N)C(C)C)C(C)(C)C
InChIKey: VDBKOOGLFKOROO-JFKVGHNISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 804, ALogP 4.75, HBA 11, HBD 5, PSA 203.31, QED 0.07
Compound (SMILES): Cc1cnn(-c2ccncc2N2CCC(C(=O)N3CC(F)C3)CC2)c1
InChIKey: VYINXPKZNRFFRK-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibitory Assay: For the measurement of CH24H inhibitory activity, using the human CH24H lysate prepared in Experimental Example 2, the amount of 24-HC produced from cholesterol by catalytic activity of CH24H was measured in the presence of a test compound, and compared with that measured in the absence of the test compound. That is, a test compound solution at various concentrations was mixed with a reaction buffer (50 mM potassium phosphate containing 0.1% BSA and Complete, EDTA-free, pH 7.4) and human CH24H lysate. Then, [14C] cholesterol (53 mCi/mmol specific activity, 15 μM) was added, and CH24H reaction was performed at 37° C. for 5 hr. After completion of the reaction, a quenching solution consisting of chloroform/methanol/distilled water (2:2:1 v/v) was added, and the resulting 24-HC was extracted by shaking. The extract was applied to silica gel thin layer chromatography (ethyl acetate:toluene=4:6), and the obtained 14C-24HC fraction was measured with BAS2500 (Fujifilm Corporation).
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 343.41, ALogP 1.97, HBA 5, HBD 0, PSA 54.26, QED 0.86
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCC(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MEXILWQRVGCYRT-LCCBHBCZSA-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 712.97, ALogP 7.05, HBA 6, HBD 4, PSA 159.1, QED 0.1
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccccc1NC(=O)c1c(F)cccc1F
InChIKey: PVIMLSIIJTUGBU-UHFFFAOYSA-N
Target: B-cell lymphoma 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20749
Assay: Inhibition of Bcl-3 in human MDA-MB-231 cells assessed as reduction in NF-kappaB signalling incubated for 24 hrs by NF-kappaB promoter dependent luciferase reporter gene assay
Measurement: IC50 = 705.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 389.4, ALogP 2.28, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CC3(CCC3)C2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(C)(=O)=O)cc2)C1
InChIKey: KFLMTNYYBCARSH-OIKPOIBNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 739.9, ALogP 1.69, HBA 11, HBD 4, PSA 223.75, QED 0.23
Compound (SMILES): CCn1c(=O)c2c(C)c(C(=O)N3CC(O)C3)sc2n(CCC(F)(F)F)c1=O
InChIKey: IGDFSLKRDHJVJN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.4, ALogP 1.32, HBA 7, HBD 1, PSA 84.54, QED 0.83
Compound (SMILES): Nc1cc(C(F)(F)F)ccc1NC(=O)Nc1cccc(S(=O)(=O)NCc2cccc(C(=O)O)c2)c1
InChIKey: KCWPGFLGUILDSA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Zika virus
UniProt: Q32ZE1
Assay: Inhibition of ZIKV 2'-O-MTase assessed as reduction in [3H]AdoMet transfer on to capped GpppAC4 RNA after 30 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 508.48, ALogP 4.11, HBA 5, HBD 5, PSA 150.62, QED 0.3
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(Nc4ccncc4)nc3)c(O)cc2Br)C1=O
InChIKey: XDVNNGTUEUIVMO-WSVATBPTSA-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 514.36, ALogP 4.33, HBA 9, HBD 2, PSA 117.54, QED 0.46
Compound (SMILES): C[C@@]12c3ccccc3C[C@@H]1[C@H]2C(=O)Nc1ccc(C(=O)O)cn1
InChIKey: GUFOHZPRTCURNN-QIIPPGSGSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluorometric method
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.34, ALogP 2.48, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): CC(C)(C)Cc1cnc(CCc2ccc(-c3cccc(F)c3C(=O)O)cc2)n1Cc1ccc(C(=O)O)cc1
InChIKey: XNLXDOOTASTHRA-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 514.6, ALogP 6.51, HBA 4, HBD 2, PSA 92.42, QED 0.27
Compound (SMILES): CC(c1cc(F)c2ncccc2c1)n1cnc2ncc(-c3cn[nH]c3)nc21
InChIKey: CEQIRFUMOKJDNO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 278.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 359.37, ALogP 3.51, HBA 6, HBD 1, PSA 85.17, QED 0.53
Compound (SMILES): CC(C)(C)N1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIKey: SHVSDDWBBFHTGN-KKSFZXQISA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 366.47, ALogP 4.09, HBA 5, HBD 0, PSA 71.15, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)cc1)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: XDSJIKQHXRQOIP-KNTRCKAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 477.61, ALogP 5.93, HBA 4, HBD 2, PSA 63.25, QED 0.23
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N6CCCC(O)C6)n5)CC4)cc3n2)cc1Cl
InChIKey: FRYUYNCTSPSHCD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 550.06, ALogP 3.75, HBA 10, HBD 1, PSA 91.49, QED 0.39
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
InChIKey: GUHPUFYPZSMBBU-VWLOTQADSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.04, ALogP 4.3, HBA 5, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(N(C)C)c2)o1
InChIKey: VUKPJINUBVOFGY-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 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 444.53, ALogP 2.86, HBA 6, HBD 3, PSA 115.12, QED 0.14
Compound (SMILES): O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CN(C5CCC5)Cc5ccccc54)CC3)C2)cc1
InChIKey: AZMLEISFRDLXOA-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 624.9, ALogP 6.56, HBA 6, HBD 0, PSA 56.75, QED 0.28
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2ccccn2)CC1
InChIKey: MOUIWMOQLHUNKH-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 350.42, ALogP 2.4, HBA 4, HBD 1, PSA 61.46, QED 0.77
Compound (SMILES): Cc1cc(Oc2ncccc2Br)ccc1-c1c(C)ncc2nccn12
InChIKey: VBEPKACDKHSZBX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.26, ALogP 4.96, HBA 5, HBD 0, PSA 52.31, QED 0.49
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCNCc2cccc3[nH]cnc23)n1
InChIKey: VMESCFXCOVWUMB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.48, ALogP 2.82, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CJDDQXAFRANGRP-SUMWPZCCSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Inhibition of the intrinsic peri-cellular uPA in mouse CT26 cells assessed as reduction in cell invasion measured every hour by transwell assay
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 1229.41
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc3[nH]nc(C)c3c2)C(C#N)=C(c2ccc(Cl)cc2)N1
InChIKey: BGQYHBPBRKOJMZ-OAQYLSRUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Homogeneous Time Resolved Fluorescence Assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 385.86, ALogP 4.94, HBA 4, HBD 2, PSA 88.29, QED 0.65
Compound (SMILES): Cc1nc2sc3c(NCC4CC4)nn(C)c3c2c(C)c1Cl
InChIKey: MEKMMZISKWWYPV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.85, ALogP 4.28, HBA 5, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): NC(=S)c1cccc(-c2ccc(O)c3[nH]ccc23)c1
InChIKey: XVRTYJVYPDDQRW-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.34, ALogP 3.17, HBA 2, HBD 3, PSA 62.04, QED 0.63
Compound (SMILES): CCc1cccc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIKey: IWZPFJYNJRRDFY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 282.39, ALogP 2, HBA 5, HBD 1, PSA 73.05, QED 0.93
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](OC(=O)c3cccc(O)c3)CCC[C@]12C
InChIKey: RYEMSNWXSDARGO-BWRNNOJJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.58, ALogP 5.71, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(CO)c(F)cc23)c1
InChIKey: KEDAAQLGUSHOBH-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 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.42, ALogP 4.23, HBA 3, HBD 2, PSA 51.18, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1
InChIKey: AGRBXKCSGCUXST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.33, ALogP 2.56, HBA 3, HBD 1, PSA 55.56, QED 0.72
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N(C)Cc3ccccc3)c3cc(Br)ccc32)C1
InChIKey: AVLGQWHCPAUISH-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guanine nucleotide exchange preincubated for 2 hrs followed by addition of SOS and GTP and measured after 1 hr by alphascreen assay
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 509.4, ALogP 3.19, HBA 4, HBD 1, PSA 74.65, QED 0.5
Compound (SMILES): CCCn1c(NC(=O)c2ccnn2C)nc2cc(C(N)=O)cc(OC)c21
InChIKey: KPIQJZVLZKAHMQ-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.39, ALogP 1.54, HBA 7, HBD 2, PSA 117.06, QED 0.69
Compound (SMILES): Cc1cc(O[C@H]2CO[C@H](C)C2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: VDVJFMDTCKVAIW-DGCLKSJQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 333.41, ALogP 2.96, HBA 6, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): COc1ccc(C(=O)C2CCN(c3ccc(C#N)cc3NC(=O)c3cccn(C)c3=O)CC2)c(F)c1
InChIKey: DRPAFBGDFSPXRD-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 488.52, ALogP 3.76, HBA 7, HBD 1, PSA 104.43, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2c(C)nc3cncnc32)cc1
InChIKey: HTVNMDPBZHGDLA-AHKZPQOWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 580.71, ALogP 2.58, HBA 9, HBD 2, PSA 139.54, QED 0.25
Compound (SMILES): CCCCCc1ccc(OCC(=O)N(CC(=O)Nc2ccnnc2)C(C)C)cc1
InChIKey: XCPILSPLTNVGII-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 398.51, ALogP 3.46, HBA 5, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nc4c(N5CCC(F)CC5)nccn34)ccc2N1
InChIKey: CQHVKBXXQZUVDK-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel gamma-8 subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VHW5
Assay: Negative allosteric modulation of TARPgamma8 in rat hippocampal neurons assessed as inhibition of glutamate-induced current at 10 uM at -60 mV holding potential by patch-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 4.64, HBA 5, HBD 1, PSA 62.53, QED 0.5
Compound (SMILES): CSc1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c(SC)n1
InChIKey: XNBPNRSAAUTHBJ-RZNTYIFUSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 514.45, ALogP 4.63, HBA 9, HBD 1, PSA 92.62, QED 0.26
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(S(N)(=O)=O)cc3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: HIJYGMPIRGCJRS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 45520 nM (pChEMBL 4.340000152587891)
Descriptors: MW 484.58, ALogP 1.01, HBA 8, HBD 2, PSA 132.44, QED 0.49
Compound (SMILES): Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)o1
InChIKey: ARYZFEKWMFZSBP-JKSUJKDBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 230.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 384.87, ALogP 3.21, HBA 5, HBD 2, PSA 72.09, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cc2ccccc2)cc1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: HHPSYCIUNJDGNE-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 541.03, ALogP 7.35, HBA 4, HBD 3, PSA 95.5, QED 0.2
Compound (SMILES): O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCN(c2ccc(F)cc2F)CC1
InChIKey: YKRDMNWVILVWIW-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 426.43, ALogP 1.68, HBA 6, HBD 1, PSA 87.12, QED 0.69
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)c4csc(C)n4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: LSPQQDYAVXKTJR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of biotin-labeled PIP3 by HTRF assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.54, ALogP 3.18, HBA 8, HBD 2, PSA 119.51, QED 0.58
Compound (SMILES): Cc1c(C(=O)N2CCC(n3ccc(S(=O)(=O)C(F)(F)F)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JZBJMMVGVRGURL-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.5, ALogP 2.09, HBA 9, HBD 1, PSA 127.36, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(S(=O)(=O)NCCCCCCCN=C=S)cc3)nc2n1C1CCCC1
InChIKey: YXPYASILVCWNCO-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 583.78, ALogP 5.32, HBA 9, HBD 2, PSA 121.58, QED 0.15
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2cc(CC(=O)OC)ccc2o1
InChIKey: ONDKMHVLMLPZCK-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 496.57, ALogP 5.2, HBA 8, HBD 1, PSA 110.03, QED 0.26
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1nc2ccccc2s1
InChIKey: JOGKYWBQKGULJT-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-FR-AMC fluorogenic peptide substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 3.27, HBA 4, HBD 0, PSA 47.03, QED 0.74
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(CNCc4cn[nH]n4)ccc23)c1
InChIKey: BNWXLHKTVKMDRF-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 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.54, ALogP 4.69, HBA 5, HBD 3, PSA 84.55, QED 0.31
Compound (SMILES): CC(C)(c1cc([C@@]23CCOC[C@@H]2C3)nc(-c2cccc(O)c2)n1)S(C)(=O)=O
InChIKey: UGPOTDKTCTWFSI-VBKZILBWSA-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 preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.49, ALogP 2.81, HBA 6, HBD 1, PSA 89.38, QED 0.87
Compound (SMILES): Cc1nnc2ccc(C(=O)NC3CN(c4cccc(F)n4)C3)cc2c1C
InChIKey: JCJPXGAPTMEJPW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization incubated with EC20 ACh for 140 secs and subsequent EC80 Ach addition further incubated for 120 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 351.38, ALogP 2.4, HBA 5, HBD 1, PSA 71.01, QED 0.73
Compound (SMILES): CC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)[C@H](C)C1
InChIKey: AIMHJXGSTIXRJW-SSDOTTSWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.16, ALogP 3.04, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): CCC(C)(CN)c1cc(C)cc(-c2ccnc3[nH]ncc23)c1
InChIKey: NRLBDRFDRQIPKZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 294.4, ALogP 3.56, HBA 3, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): CCN1CCN(CCCNC(=S)Nc2ccc3nc(N(C)CCN)cc(C)c3c2)CC1
InChIKey: WRFGNVYCIZZKQA-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as inhibition of DNA pairing using [32P]-ssDNA by measuring D-loop formation incubated for 15 mins by gel electrophoresis method
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.67, ALogP 2.25, HBA 6, HBD 3, PSA 72.69, QED 0.4
Compound (SMILES): Clc1cccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)c1
InChIKey: QZRKOKUFKZSGPJ-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 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 350.85, ALogP 5.41, HBA 2, HBD 2, PSA 40.96, QED 0.46
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: BEQHYAAIFYRXLC-MXKWNSRKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.39, ALogP 3.38, HBA 7, HBD 3, PSA 96.09, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: FCDAJLCDHWZLKC-ASNOGBRRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1839.09
Compound (SMILES): C[C@@H]1CN(c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cc2F)C[C@H](C)O1
InChIKey: KIKXBSPVKMTGPW-VNHYZAJKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.41, ALogP 1.72, HBA 5, HBD 1, PSA 68.6, QED 0.84
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)ccc2n1C[C@@H](O)c1ccccc1
InChIKey: NMXJYHHOVIHSBO-HXUWFJFHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of wild type human STING by SPA assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.48, ALogP 2.07, HBA 6, HBD 3, PSA 131.29, QED 0.43
Compound (SMILES): CN(c1nc(-c2cccnc2)nc2ccccc12)C1Cc2ccccc2C1
InChIKey: PNUTXYDXSZENHX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 352.44, ALogP 4.3, HBA 4, HBD 0, PSA 41.91, QED 0.55
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc(OC(F)(F)F)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: CUVIEOMIPZIETH-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 541.59, ALogP 7.4, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): CCCCNC(=O)C#Cc1cc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC
InChIKey: QNGCEEKDIHUHQH-LEWJYISDSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 421.54, ALogP 3.5, HBA 4, HBD 1, PSA 71, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1Nc1c(Cl)cc(-c2cccc3[nH]ccc23)cc1Cl
InChIKey: QEUDKXFDGIYNIO-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation using 39nt-m6 A-ssDNA and 2OG incubated for 2 hrs by non-denaturing polyacrylamide electrophoresis method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 397.26, ALogP 6.58, HBA 2, HBD 3, PSA 65.12, QED 0.36
Compound (SMILES): Nc1nc(N)c2nc(Nc3cc(F)c(F)c(F)c3)ccc2n1
InChIKey: JRPWTASLGZCEKZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using 9 uM DHFA as substrate
Measurement: IC50 = 1808 nM (pChEMBL 5.739999771118164)
Descriptors: MW 306.25, ALogP 2.35, HBA 6, HBD 3, PSA 102.74, QED 0.63
Compound (SMILES): CC1=C2C[C@]3(C)CC[C@@H](C(C)C)[C@H]3C/C=C(/C)[C@@H]2CC1=O
InChIKey: INDQHMQHKNSFDS-DYWYNRKGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90 alpha by Surface plasmon resonance analysis
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 286.46, ALogP 5.32, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: KYMUROXYBFMKSJ-WDOFQDPWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 839.95, ALogP -2.82, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccc(C(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3)ncc2F)no1
InChIKey: VCRPHLZHPCWATH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) using Kemptide as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.54, ALogP 4.5, HBA 8, HBD 3, PSA 128.11, QED 0.47
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCCCc1cccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIKey: DCLCUUUBOFUPIF-LTGZKZEYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 13.09 nM (pChEMBL 7.880000114440918)
Descriptors: MW 555.7, ALogP 6.61, HBA 5, HBD 2, PSA 97.39, QED 0.13
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Cl)cc12
InChIKey: AFEOYIOQTIXAMX-MDWZMJQESA-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 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 412.94, ALogP 5.74, HBA 4, HBD 1, PSA 41.05, QED 0.46
Compound (SMILES): O=c1[nH]c2ccc(NS(=O)(=O)c3ccccc3)cc2c2ccccc12
InChIKey: WZMUHFVSOAQMFA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 350.4, ALogP 3.48, HBA 3, HBD 2, PSA 79.03, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3C[C@H](C)OC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIKey: KKPFRRKOLHWVLL-MHECFPHRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORc-LBD assessed as inhibition of SRC1 co-activator peptide recruitment by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.59, ALogP 2.79, HBA 5, HBD 0, PSA 70.16, QED 0.68
Compound (SMILES): Cc1cccc(C#CC=C2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)n1
InChIKey: RYONOLMMZJYWEO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.36, ALogP 3.92, HBA 3, HBD 0, PSA 50.27, QED 0.68
Compound (SMILES): COc1cccc(N2C(=O)COc3ccc(-c4cnc5ccccc5c4)cc32)c1
InChIKey: YONVDRWHELRNBQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 4.97, HBA 4, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: DPLMSZXNZDXGHI-SRZZPIQSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.44, ALogP 0.65, HBA 8, HBD 3, PSA 158.35, QED 0.42
Compound (SMILES): O=C1NC(c2ccc(N3CCCCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: OSCRHRYASAHIKU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 497.09, ALogP 6.72, HBA 5, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccccc4Cl)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GUXGJMUTKSMMEK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 521.01, ALogP 3.26, HBA 9, HBD 1, PSA 104.42, QED 0.39
Compound (SMILES): O=C1c2ccccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIKey: NKFCUHMOEKHJLB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR double T790M/L858R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as reduction in cell growth incubated for 72 hrs in presence of 1 ug/ml Cetuximab by celltiter-glo luminescent cell viability assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.35, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BMDVQGYCVAHMQN-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.38, ALogP -0.1, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CCN(CC3CCCO3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XKVLCIPQQXSTPF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 411.47, ALogP 0.45, HBA 8, HBD 1, PSA 100.76, QED 0.67
Compound (SMILES): N#CCC(=O)Nc1nsc(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: VZCGBSAPBTXWAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.17, ALogP 3.36, HBA 5, HBD 1, PSA 78.67, QED 0.94
Compound (SMILES): CC(C)CC[C@H](NC(=O)c1ccc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1)C(N)=O
InChIKey: VJQRBLITFCXHHO-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 3.03, HBA 4, HBD 4, PSA 129.97, QED 0.38
Compound (SMILES): COCCNc1c(-c2c[nH]c(C)n2)nc2ccc(C(=O)OC)cn12
InChIKey: TUIVITPWBCEVFY-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 4072 nM (pChEMBL 5.389999866485596)
Descriptors: MW 329.36, ALogP 1.88, HBA 7, HBD 2, PSA 93.54, QED 0.53