lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(C(=O)N(CC(=O)Nc2cc(C(=O)O)ccc2F)Cc2cccc(F)c2)c2c1-c1cc(F)ccc1OC2
InChIKey: OPRMEVNZUUBRSK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.49, ALogP 4.38, HBA 6, HBD 2, PSA 113.76, QED 0.35
Compound (SMILES): CCCCCCCCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: UGMGXTOWONKYNE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat brain membranes after 120 mins in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 508.73, ALogP 6.69, HBA 5, HBD 0, PSA 33.41, QED 0.21
Compound (SMILES): COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: SQQDNAABOLDJGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.66, ALogP 3.36, HBA 8, HBD 1, PSA 86.82, QED 0.4
Compound (SMILES): Nc1ccc2oc(N3CCN(C(=O)c4ccccc4)CC3)nc2c1
InChIKey: PAQYQFMEENTNLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.37, ALogP 2.37, HBA 5, HBD 1, PSA 75.6, QED 0.73
Compound (SMILES): C[C@H](NC(=O)CCCCCCCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: GHBAMJFMAMLXSJ-FZWTVQLWSA-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 825.19, ALogP 10.17, HBA 6, HBD 4, PSA 159.1, QED 0.06
Compound (SMILES): O=C(O)CNC(=O)CCCCCC[C@H](O)CCCO
InChIKey: NHENZQJUJORFFG-NSHDSACASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B catalytic domain expressed in Escherichia coli strain BL21(DE3) using pNNP as substrate
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.34, ALogP 0.66, HBA 4, HBD 4, PSA 106.86, QED 0.39
Compound (SMILES): O=c1ccn([C@H]2[C@H](O)[C@H](O)[C@@H](CO)C2(F)F)c(=O)[nH]1
InChIKey: JCNIUPLWTOKDLE-JBBNEOJLSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addition and measured after 20 mins by DNTB reagent-based spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.21, ALogP -1.94, HBA 6, HBD 4, PSA 115.55, QED 0.5
Compound (SMILES): Cc1c(C(=O)C2=C(O)CCCC2=O)ccc(Cl)c1OCc1ccccc1
InChIKey: OJYKOBPMGDRGIL-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 370.83, ALogP 4.98, HBA 4, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): N#Cc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: XPRBRTPSMNDVQB-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 351.39, ALogP 2.33, HBA 4, HBD 2, PSA 99.06, QED 0.7
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc(O)cc2Cl)cc2[nH]ncc12
InChIKey: RKZMBXKNTSFKCF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 351.82, ALogP 3.35, HBA 4, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): NCC1(c2cccc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CCC1
InChIKey: IDMUMGBXJGYJTD-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.36, ALogP 4.02, HBA 3, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(Nc3ccccc3C(N)=O)c2)n1
InChIKey: TWTPPOVCBVJGKQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His-tagged SIRT2 expressed in Escherichia coli using p53 (Gln-Pro-Lys-Lys(Ac)) (317 to 320 residues) as substrate incubated for 3 hrs measured up to 30 mins by fluorescence assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 407.5, ALogP 3.67, HBA 6, HBD 3, PSA 110, QED 0.41
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C)c(N(C)C(C)(C)C)nc34)[nH]c21
InChIKey: HKCQYVZLEUOAFO-LLVKDONJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as reduction in phosphorylation of biotinylated-BAD peptide at Serine 112 residue preincubated for 30 mins followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 379.46, ALogP 2.97, HBA 5, HBD 2, PSA 83.02, QED 0.72
Compound (SMILES): Nc1nc2c(ncn2[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]3F)c(=O)[nH]1
InChIKey: VBLXAMKAPFQPLZ-XBNNLADJSA-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 incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 676.41, ALogP -1.36, HBA 19, HBD 6, PSA 309.42, QED 0.13
Compound (SMILES): CCn1ncc(-c2nc3c(NC4CCN(CC(C)C)C4=O)ncnc3n2C)c1C
InChIKey: SDPIXJJMLQIKSR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1785 nM (pChEMBL 5.75)
Descriptors: MW 396.5, ALogP 2.22, HBA 8, HBD 1, PSA 93.76, QED 0.69
Compound (SMILES): CCn1c(C2(O)c3ccccc3CCc3ccccc32)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: FYIUDTGKJMPNEP-GOSISDBHSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 455.56, ALogP 3.55, HBA 5, HBD 3, PSA 87.38, QED 0.43
Compound (SMILES): COc1ccc(Cn2c(=O)n(C)c3c4cc(-c5ccc(OC)nc5)ccc4ncc32)cc1
InChIKey: KVLOYMRHEPDAJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using PIP2 as substrate after 1 hr
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 426.48, ALogP 4.02, HBA 7, HBD 0, PSA 71.17, QED 0.42
Compound (SMILES): C/C=C/Cn1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ccccc21
InChIKey: CEVDSZQAOIZVGG-PNINAQHXSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 501.57, ALogP 0.98, HBA 10, HBD 4, PSA 169.66, QED 0.25
Compound (SMILES): CC(=O)Oc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1
InChIKey: NTIPTWGONIRYNT-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 41250 nM (pChEMBL 4.380000114440918)
Descriptors: MW 312.35, ALogP 1.83, HBA 7, HBD 2, PSA 125.92, QED 0.63
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(C#N)c5)CC4)cc3n2)cc1Cl
InChIKey: YDPQINYZRXCUBE-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 474.95, ALogP 4.27, HBA 8, HBD 0, PSA 78.92, QED 0.43
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](NCc5cccc(C)c5)CC4)cc3n2)cc1Cl
InChIKey: GCKPQNVGHICXJP-HZCBDIJESA-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 505.06, ALogP 6.49, HBA 6, HBD 2, PSA 59.82, QED 0.29
Compound (SMILES): C#CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1-n1ccnn1
InChIKey: NDIQQLSUFAGMMC-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 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.3, ALogP 0.73, HBA 7, HBD 2, PSA 122.99, QED 0.66
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(Cc5ccccc5)Cc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: XWGYUGFXKPAXLC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity measured as topotecan IC50 at 1 uM (Rvb = 531.5 +/- 180 nM)
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1214.3
Compound (SMILES): CC(C)CC(=O)Nc1cccc(-c2cc(=O)n3nc(C(F)(F)F)c(-c4ccc(Cl)cc4)c3[nH]2)c1
InChIKey: VSAMERNGWRGKRZ-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 488.9, ALogP 6.01, HBA 4, HBD 2, PSA 79.26, QED 0.36
Compound (SMILES): COc1ccc(-c2c(CN)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: ATXSHEMYKZKNRA-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 426.52, ALogP 4.78, HBA 5, HBD 2, PSA 85.41, QED 0.48
Compound (SMILES): Fc1ccc([C@@H]2C[C@H]2N[C@H]2CC[C@H](Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1F
InChIKey: WDIBYDGOTYSGMR-JZJQHEAOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues) using biotin-labelled H3K4me2 (1 to 24 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 146.35 nM (pChEMBL 6.829999923706055)
Descriptors: MW 482.52, ALogP 5.94, HBA 5, HBD 2, PSA 49.84, QED 0.43
Compound (SMILES): O=S(=O)(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)c1ccccc1
InChIKey: AWPRCULMRSYBNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 433.54, ALogP 4.14, HBA 5, HBD 2, PSA 90.98, QED 0.49
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccccc4)cc3s2)S(=O)(=O)CCC(F)(F)F)o1
InChIKey: FSUNAHQRORLLSK-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of C57BL/6 mouse plasma by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 561.59, ALogP 3.1, HBA 9, HBD 2, PSA 158.14, QED 0.32
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4ncnc5ccccc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: SZFCSSMZLOVLEY-FCHUYYIVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 497.6, ALogP 4.44, HBA 7, HBD 0, PSA 80.15, QED 0.48
Compound (SMILES): C[N+]1(C[C@@H](CC(=O)[O-])c2cccc(O[C@@H]3CCOC3)c2)CC[C@@H](CCc2ccc3c(n2)NCCC3)C1
InChIKey: YWTMANCVOUNUAR-GINNMVSJSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta1 (unknown origin) expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.65, ALogP 2.93, HBA 6, HBD 1, PSA 83.51, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: HUNIQBOSWMLYFZ-KJLJPELSSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Non-competitive inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate after 30 mins by Cornish-Bowden plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1499.72
Compound (SMILES): O=C(c1nn(-c2ccccc2)c2c1CC(NCc1ccccc1)CC2)N1CCCCC1
InChIKey: UOGQKLHZFYFSOV-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.55, ALogP 4.15, HBA 4, HBD 1, PSA 50.16, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Cn2cc(Cn3c4ccccc4c4ccccc43)nn2)cc1Br
InChIKey: PNFPSVNCJXGVOG-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 475.35, ALogP 5.09, HBA 6, HBD 0, PSA 61.94, QED 0.32
Compound (SMILES): COc1ccccc1CNc1nnc(-c2ccccc2)c2ccccc12
InChIKey: MNULTCRJUNUENU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2C(=O)c2ccncc2)cc1
InChIKey: DVFWREIRSOCBRR-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 30280 nM (pChEMBL 4.519999980926514)
Descriptors: MW 455.52, ALogP 5.95, HBA 6, HBD 0, PSA 65.6, QED 0.33
Compound (SMILES): Cc1nnc2n1-c1ccc(N)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: QJLQVINRJDSYPJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 11069 nM (pChEMBL 4.960000038146973)
Descriptors: MW 339.83, ALogP 3.91, HBA 5, HBD 2, PSA 68.76, QED 0.69
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)c2nncn2c1
InChIKey: MJRGVNWVYDTECT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-endothelin-1 binding to EDNRA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.22, ALogP 3.42, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): COCCN1C[C@H](C(C)C)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIKey: SJLCEXBIEAPDMQ-SNVBAGLBSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.33, ALogP 0.55, HBA 6, HBD 2, PSA 109.07, QED 0.82
Compound (SMILES): CN(CCCC(=O)Nc1ccc(O)c2ncccc12)c1ccccc1
InChIKey: VTVUAZBLHXICAN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.8, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCc1ccc(CNCCc2c[nH]c3ccccc23)cc1
InChIKey: AFRFTBBIFSGZDK-BUHFOSPRSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate measured every 5 mins for 30 mins in presence of recombinant NMNAT1
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 438.58, ALogP 4.66, HBA 3, HBD 3, PSA 69.81, QED 0.24
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCn3ccnc3)CC2)n1
InChIKey: OIVLGLSLBPQAPK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 604.64, ALogP 1.34, HBA 13, HBD 0, PSA 136.63, QED 0.27
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C)c4)ccc3s1)CCNC2
InChIKey: SPUKPQNORFYIFJ-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 480.66, ALogP 4.4, HBA 8, HBD 3, PSA 83.87, QED 0.37
Compound (SMILES): O=C(CCN1CCC2(CCOC2)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: YJLWDPHOCQQYNC-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 469.64, ALogP 3.51, HBA 8, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: QBNSKJSOLRLIFT-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.38, ALogP 2.5, HBA 6, HBD 1, PSA 83.88, QED 0.72
Compound (SMILES): COC[C@H](NC(=O)C(F)(F)c1cccc(Cl)c1)C(=O)N1C[C@H](S(=O)(=O)Cc2ccc(OC)cc2)C[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C
InChIKey: RCDCYWAPSLNWCM-RSYZFUPGSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.262 nM (pChEMBL 9.579999923706055)
Descriptors: MW 847.2, ALogP 3.18, HBA 9, HBD 3, PSA 177.28, QED 0.16
Compound (SMILES): Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)Cc2cccc(C)c2O3)cc1
InChIKey: NHNHHFZWGQRDGB-UHFFFAOYSA-N
Target: Uridine-cytidine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZX2
Assay: Inhibition of C-terminally His6-tagged human UCK2 expressed in Escherichia coli BL21(DE3) cells incubated for 15 mins before ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 453.57, ALogP 6.19, HBA 5, HBD 1, PSA 64.11, QED 0.25
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ncc(-c4cccnc4)s3)cc2)CC1.Cl
InChIKey: BJTTWHMHQOIGJS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) (unknown origin) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate measured after 150 mins in presence of ATP by ADP-glo reagent based luminescence assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 393.52, ALogP 3.2, HBA 6, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): O=C(CCCCCCNc1c2c(nc3cccc(Cl)c13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: VMVZYFGKZMDWAT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine 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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 503.09, ALogP 6.97, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)NN(Cc1ccc(F)cc1)c1ccccc1
InChIKey: ADKPDCJUAOTYGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.03, ALogP 4.91, HBA 4, HBD 2, PSA 50.85, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc3ccc(-c4cccs4)nn23)c1
InChIKey: CGVUGLIMTKOJBD-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 334.4, ALogP 4.08, HBA 5, HBD 1, PSA 59.29, QED 0.61
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2ccsc12
InChIKey: RGLATECFDUVBGN-KKIGFEGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCN3C(=O)CC[C@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NSRZKLRPWAOFPF-LBPRGKRZSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.4, ALogP -0.04, HBA 7, HBD 1, PSA 108.6, QED 0.67
Compound (SMILES): CNCCS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)CC1
InChIKey: UKSKIDBESCHWMQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 567.62, ALogP 0.66, HBA 12, HBD 1, PSA 130.84, QED 0.39
Compound (SMILES): CC(=O)c1cccc2c(C)c(C(=O)Nc3ccc4ccccc4n3)sc12
InChIKey: NZTWZRXIEOVSMN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human MOLT4 cell-derived PDE10A using [3H]cAMP as substrate measured after 2 hrs in presence of rolipram/milrinone by topcount method
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 360.44, ALogP 5.21, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC3C(F)(F)COCC3(F)F)c3cc(CO)ccc23)c1
InChIKey: BTQLEKDHIJNZKZ-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 452.47, ALogP 4.35, HBA 4, HBD 2, PSA 60.41, QED 0.45
Compound (SMILES): COc1ccc(N2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)[C@H](C)C2)cc1
InChIKey: NMMVAURPUXRBDO-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.57, ALogP 2.64, HBA 7, HBD 0, PSA 79.39, QED 0.7
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4nn5cccc5c(=O)[nH]4)c3C)CC2)s1
InChIKey: ILAPUXCMCFXGPF-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 545.61, ALogP 0.39, HBA 11, HBD 2, PSA 167.66, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(Cc1nn(C)nc1O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VMWMPCWXXQLXIO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.86, ALogP 3.73, HBA 7, HBD 1, PSA 82.17, QED 0.55
Compound (SMILES): CC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1
InChIKey: GHNRYYQAKHCOOC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 439.54, ALogP 6.06, HBA 6, HBD 1, PSA 71.95, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(Nc3ccnc(N4CCCC4)n3)cc2)c(C)c1
InChIKey: IIPYRKNROAWEPK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 495.61, ALogP 4.03, HBA 7, HBD 2, PSA 115.73, QED 0.48
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OCCO
InChIKey: FZINFODLTKGWBO-SFQUDFHCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of 125I-ET1 from ETA receptor in rat A7R5 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 521.56, ALogP 3.52, HBA 10, HBD 2, PSA 145.65, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(-c2sc(CNCC3CCNCC3)cc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: BVHNMJOBQDMGFT-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 484.71, ALogP 7.73, HBA 4, HBD 2, PSA 37.2, QED 0.28
Compound (SMILES): CCOc1cc(-c2cccnc2)ccc1C(N)=O
InChIKey: NYMKHVBDBZQPAQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 242.28, ALogP 2.25, HBA 3, HBD 1, PSA 65.21, QED 0.89
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: MWKOYFHYBUSLLQ-BUFGELLCSA-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 1593.79
Compound (SMILES): Cc1cccc2c1CN(CC[C@H]1CC[C@H](NC(=O)N(C)C)CC1)CC2
InChIKey: DYVHHOWPDWNESM-UAPYVXQJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 343.52, ALogP 3.57, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(N)=O
InChIKey: IOHNYVLPLWAHRY-WOZUAGRISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP AlphaScreen assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 586.65, ALogP -3.11, HBA 8, HBD 10, PSA 270.3, QED 0.05
Compound (SMILES): O=C(O)[C@@H]1[C@@H]2C[C@@H](OC3CCN(c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cn4)CC3)C[C@@H]21
InChIKey: PVTQXWOCZXCWFB-FMSLMLLBSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.49, ALogP 4.74, HBA 5, HBD 2, PSA 91.34, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: HETSYEXIGADLEQ-XVTRMROQSA-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1792.08
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NC(CO)(CO)CO)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: IPNMBHMQDSWLCZ-DNQXCXABSA-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 620.7, ALogP 1.42, HBA 10, HBD 7, PSA 210.9, QED 0.04
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](COC(C)(C)C)C(=O)O)c3ccccc23)cc1
InChIKey: PNKBJGAZSOTXMJ-QFIPXVFZSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 530.6, ALogP 3.81, HBA 7, HBD 3, PSA 142.47, QED 0.34
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(=O)c1ccc(NC(=O)Nc3ccccc3)cc1)C(=O)N2
InChIKey: SRWKSPOFFBVOSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 429.44, ALogP 3.43, HBA 5, HBD 4, PSA 120.92, QED 0.46
Compound (SMILES): CCC(C#N)C1(F)CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: BFCCYXVVKNGLFV-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 412.47, ALogP 2.25, HBA 6, HBD 1, PSA 107.67, QED 0.83
Compound (SMILES): CCN(CC)CCNc1nc(/C=C/c2ccc(F)cc2)nc2ccccc12
InChIKey: DMEPMDATXKQGDI-SDNWHVSQSA-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 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 364.47, ALogP 4.69, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): c1ccc(-c2cccc3nc(C4CC4)nc(NCc4ccccn4)c23)cc1
InChIKey: YCHLARAVEDTNCP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 transfected in mouse LTK cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 352.44, ALogP 5.18, HBA 4, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): Cc1[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: LNHCRFSNBWTHDU-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 432.53, ALogP 6.17, HBA 4, HBD 1, PSA 63.05, QED 0.37
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIKey: QUQQSAYJYFXNAN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase E1202G/T1280I/S2197P mutant in HCV genotype 1a infected in human HuH7 replicon cells after 72 hrs in presence of 10% FBS by luciferase-based reporter assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 611.63, ALogP 6.15, HBA 7, HBD 1, PSA 109.81, QED 0.25
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCCN(C)C)cc21
InChIKey: WJBGFEXPSWEWHU-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.56, ALogP 3.63, HBA 5, HBD 2, PSA 70.39, QED 0.44
Compound (SMILES): Cc1nn(C)c(C)c1CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIKey: LCHYEVNQDRCAJX-WFASDCNBSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 338.22
Compound (SMILES): COc1ccccc1S(=O)(=O)/C=C/c1ccc(Cl)nc1Cl
InChIKey: OEAUUMWNODMMMV-CMDGGOBGSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 344.22, ALogP 3.84, HBA 4, HBD 0, PSA 56.26, QED 0.79
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(OCC2CC2)c1
InChIKey: CYDXUZBTSCPXFN-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 382.39, ALogP 2.38, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): COc1cccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)c1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: OSYVHKWXSHKCNF-KCSSXMTESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6538 nM (pChEMBL 5.179999828338623)
Descriptors: MW 603.66, ALogP 3.71, HBA 11, HBD 1, PSA 161.13, QED 0.12
Compound (SMILES): Fc1ccc(N2CCN=C2c2ccc(C3=NCCN3)cc2)cc1
InChIKey: YOMUQESHEVPQPX-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/34(H1N1)) PA endonuclease infected in MDCK cells assessed as reduction in virus titer treated with cells for 1 hr prior to viral infection for 1 hr followed by compound washout and subsequent compound addition measured after 48 hrs by hemagglutination test
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 308.36, ALogP 2.44, HBA 4, HBD 1, PSA 39.99, QED 0.95
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: QOEGOFYHVBZIQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 458.52, ALogP 3.42, HBA 8, HBD 1, PSA 107.52, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
InChIKey: GGYYSTJFHOEGEK-LHHUKBANSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 742.19, ALogP 4.27, HBA 7, HBD 7, PSA 216.02, QED 0.08
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(F)c1F
InChIKey: UIOLKUHVCXIDFL-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 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 393.86, ALogP 4.56, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2ccc(F)cc2)cc1
InChIKey: AYEULFQMTRIJKM-LJAQVGFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 573.69, ALogP 5.55, HBA 4, HBD 3, PSA 104.37, QED 0.24
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)C3CCCN3C)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: WDRHCVIYNJNZEG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.58, ALogP 2.49, HBA 8, HBD 3, PSA 140.81, QED 0.36
Compound (SMILES): COCOc1ccc(-c2cc(-c3cccc(NC(C)=O)c3)cnc2N)cc1
InChIKey: LQFNZSHPTZJLAV-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 = 1549 nM (pChEMBL 5.809999942779541)
Descriptors: MW 363.42, ALogP 3.94, HBA 5, HBD 2, PSA 86.47, QED 0.65
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2C)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: OPGKMOIMGLFBHX-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 425.44, ALogP 3.28, HBA 6, HBD 1, PSA 83.88, QED 0.68