lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIKey: BFVJWOMAZHKZRD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 430.51, ALogP 3.79, HBA 7, HBD 3, PSA 91.41, QED 0.47
Compound (SMILES): C[C@@H]1Cc2c(sc(NC(=O)CCN[C@@H]3C[C@H]4CNC[C@H]4C3)c2-c2nc3cnccc3s2)CN1
InChIKey: MUWNXIWQFQYJBC-WCVJEAGWSA-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 6.300000190734863)
Descriptors: MW 482.68, ALogP 3.37, HBA 8, HBD 4, PSA 90.97, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CCC2.CS(=O)(=O)[O-]
InChIKey: NVXRJZZFRAKTIE-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Displacement of [3H]-acetyl-CoA from P300 (unknown origin) using peptide as substrate after 60 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 366.44, ALogP 3.77, HBA 4, HBD 0, PSA 40.8, QED 0.66
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)NCCN)C4)cc3n2)cc1Cl
InChIKey: RXONNYCSPOOIAZ-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 = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 458.95, ALogP 2.51, HBA 7, HBD 3, PSA 106.15, QED 0.5
Compound (SMILES): CS(=O)(=O)Cc1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(C)(=O)=O)cc2)C1
InChIKey: PKBUPCRDFHZXPJ-VCTRFXNDSA-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 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 761.92, ALogP 1.01, HBA 12, HBD 3, PSA 237.66, QED 0.24
Compound (SMILES): c1cc(CN2CCCCC2)cc(-c2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)c1
InChIKey: UCFGNTYMBXNBRE-MHZLTWQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 427.6, ALogP 4.86, HBA 5, HBD 0, PSA 37.19, QED 0.58
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(NC4CCN(Cc5csc([N+](=O)[O-])c5)CC4)cc3n2)cc1Cl
InChIKey: QQFTZSYPGKVUHZ-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 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 528.03, ALogP 5.72, HBA 9, HBD 1, PSA 94.17, QED 0.23
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccc(S(F)(F)(F)(F)F)cc3)c3ccc(F)cc23)[C@H](O)[C@@H]1O
InChIKey: HKSXLMUAZXOPJU-KSZWDZKGSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 681.64, ALogP 4.25, HBA 10, HBD 4, PSA 169.66, QED 0.14
Compound (SMILES): Cc1sc2nccn2c1-c1ccc(Br)cc1
InChIKey: FCLOPBKZAQZFLD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 3109.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 293.19, ALogP 4.13, HBA 3, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): CCOc1cccc2cc(-c3ccc(Br)cc3)c(=O)oc12
InChIKey: PHMNRGKWKPYDEL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 345.19, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CCCCCCCCCCCNC(=O)[C@H](C(C)C)NC(=O)C[C@@H]1O
InChIKey: IYFUODSTPUPZPS-HFMPRLQTSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.67, ALogP 3.44, HBA 4, HBD 4, PSA 107.53, QED 0.52
Compound (SMILES): COc1ccccc1-c1noc(CCC(=O)Nc2ccc(Cl)cc2)n1
InChIKey: OIJSWFLUERDNJI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH using IMP as substrate in the presence of NAD+ incubated for 70 secs
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 357.8, ALogP 3.97, HBA 5, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)(C)C(=O)OC(C)C)cc3)n(C)c2c1
InChIKey: PHABQBXCZLBVBC-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 25095 nM (pChEMBL 4.599999904632568)
Descriptors: MW 519.06, ALogP 5.14, HBA 6, HBD 1, PSA 94.47, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: OBJYUNZPDRRJGE-YXRHCLBHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 925.11, ALogP -2.51, HBA 12, HBD 13, PSA 360.84, QED 0.03
Compound (SMILES): O=C(NCC1CC1)Nc1ncc([N+](=O)[O-])s1
InChIKey: NRBRMUVNOLUFJM-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 242.26, ALogP 1.58, HBA 5, HBD 2, PSA 97.16, QED 0.62
Compound (SMILES): Nc1cccc(/C=C/c2ccc(O)c(-c3ncccn3)c2)c1
InChIKey: UMTJRJCNYGUSEN-AATRIKPKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 peptide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 289.34, ALogP 3.6, HBA 4, HBD 2, PSA 72.03, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)N/N=C(\c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: HVRKPHQVYDQQIW-ZBJSNUHESA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by ELISA
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 392.44, ALogP 4.04, HBA 5, HBD 3, PSA 99.79, QED 0.26
Compound (SMILES): COc1ccc(CCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1OC
InChIKey: JEUYGMLCHUFKRY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 410.51, ALogP 3.98, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): CCC(=O)Nc1cc(F)c2nc(N3CCOCC3)ccc2c1
InChIKey: KNVDYWPTNXDVOA-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 303.34, ALogP 2.56, HBA 4, HBD 1, PSA 54.46, QED 0.95
Compound (SMILES): CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Cl)cc1
InChIKey: FWIARXJRYJCABB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 497, ALogP 3.03, HBA 9, HBD 2, PSA 128.22, QED 0.3
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)ccc32)C1
InChIKey: QGKUIZBLZNWAAC-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 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 521.02, ALogP 3.32, HBA 5, HBD 1, PSA 83.88, QED 0.51
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3scnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: ADPWFVQRWIRGML-HNNXBMFYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 569.06, ALogP 4.75, HBA 9, HBD 1, PSA 104.45, QED 0.35
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCCCCC1
InChIKey: OLXXCOIPVBBGOV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human NPP2 expressed in African green monkey COS7 cell membranes pre-incubated for 5 mins before pNP-TMP substrate addition and further incubated for 35 mins by colorimetric method
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 455.5, ALogP 5.77, HBA 4, HBD 1, PSA 72.47, QED 0.58
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CCc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)sc2-3)[nH]1)C(C)C
InChIKey: KRBBTOPEZRGIQU-ULDMLYOQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 770.96, ALogP 6.38, HBA 9, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): CCc1sc2ncnc(N[C@@H](C)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIKey: QKPIJRIFEBBRFI-ZDUSSCGKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from human N-terminal thrombin cleavage site-fused/His6-tagged Bcl-2 expressed in Escherichia coliBL21(DE3) pLysS cells by fluorescence polarization assay
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 437.5, ALogP 5.74, HBA 6, HBD 2, PSA 84.34, QED 0.38
Compound (SMILES): CCOP(C)(=O)N1CCC(Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CC1
InChIKey: XKDSUQHYXGQFAO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 505.29, ALogP 3.95, HBA 8, HBD 3, PSA 125.11, QED 0.17
Compound (SMILES): C[C@@H](COc1ccccc1)Oc1ccn(-c2ccc(F)cc2)c(=O)c1
InChIKey: QYCHJZCVLWVFSZ-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.37, ALogP 3.82, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): Cc1nn(C)c2c1Cc1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: UEPIXSNYZDRAQN-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Mus musculus
UniProt: P97793
Assay: Inhibition of ALK in mouse NIH-3T3 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 409.47, ALogP 3.16, HBA 6, HBD 1, PSA 86.27, QED 0.62
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(C(=O)NC5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3n2)cc1Cl
InChIKey: QXXTWAVKLRECEO-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 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 598.14, ALogP 5.4, HBA 8, HBD 1, PSA 97.64, QED 0.41
Compound (SMILES): Cn1cc(Nc2ccc(C3CC3)c(NCCCNC(=O)C3CCC3)c2)cn1
InChIKey: MEGXTIMYQWZJNA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of mouse STING by isothermal titration calorimetric method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.5, ALogP 3.76, HBA 5, HBD 3, PSA 70.98, QED 0.59
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(N3CCC(Oc4ccccc4)CC3)nc2)C1
InChIKey: QDOUYTYLACIKAP-UHFFFAOYSA-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 391.48, ALogP 2.41, HBA 6, HBD 1, PSA 81.49, QED 0.79
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(F)cn2)CC(C)(C)N1
InChIKey: UDNZWKCXSKGCBB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 cYTA48P envelope glycoprotein gp120 infected in human TZM-b1 cells assessed as induction of conformational changes measured after 48 hrs
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 322.38, ALogP 1.58, HBA 4, HBD 3, PSA 83.12, QED 0.72
Compound (SMILES): Cc1nnc2sc(C(O)c3cccnc3)c(N)c2c1C
InChIKey: JJFNUJCPRRSOPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.36, ALogP 2.37, HBA 6, HBD 2, PSA 84.92, QED 0.76
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3cccc(N)c3)CC2=O)cc1
InChIKey: YKKMVHPHIJVSSV-SANMLTNESA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 NL4-3 capsid protein monomer by SPR analysis
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 579.68, ALogP 1.5, HBA 7, HBD 2, PSA 142.35, QED 0.35
Compound (SMILES): CC[C@H](O)CNc1cc2c3c(cccc3c1)NC2=O
InChIKey: WHZQETUJAWDHKP-NSHDSACASA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using N-(His)6-LC3B(L123C) as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins MS-based analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 256.3, ALogP 2.59, HBA 3, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): Cc1ccc(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)c(C)c1
InChIKey: ULTZLEAEPXMGHB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 4, HBA 3, HBD 1, PSA 58.69, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCCCN2CCCCC2)cc1
InChIKey: LEFLUEYSKFGASD-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 HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 498.66, ALogP 5.08, HBA 7, HBD 1, PSA 77.1, QED 0.32
Compound (SMILES): O=C(NCC1(c2ccc(Cl)nc2)CCCCC1)C1CCCc2[nH]ccc21
InChIKey: DLQPPPSTGOUNJK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced calcium mobilization incubated for 90 mins in presence of ATP by YO-PRO-1 dye based tetra FLIPR assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 371.91, ALogP 4.5, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(S(=O)(=O)NC5CC5)cc4)ccc3s1)CCNC2
InChIKey: VOKSAMWOTDWERZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 611.81, ALogP 4.34, HBA 9, HBD 4, PSA 121.45, QED 0.18
Compound (SMILES): Cc1cc2c(NS(=O)(=O)C(F)(F)F)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: LRZDLFRSMDPHRA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 100.9 nM (pChEMBL 7)
Descriptors: MW 517.53, ALogP 4.68, HBA 7, HBD 2, PSA 98.14, QED 0.39
Compound (SMILES): O=c1cc(C2CCCC(S)C2)oc2c1ccc1ccccc12
InChIKey: BYWNGQBJULHRGW-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 310.42, ALogP 4.9, HBA 3, HBD 1, PSA 30.21, QED 0.51
Compound (SMILES): Cc1cc(N)nc(CCc2cc(C#CCN(C)C)cc(F)c2F)c1
InChIKey: NQAFCKHGFPOXDH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 329.39, ALogP 2.95, HBA 3, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): N#Cc1cccnc1N1CCC(c2n[nH]c3c2C(O)(C(F)(F)F)CC(=O)N3)CC1
InChIKey: JICJSBDAGMIPEX-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 406.37, ALogP 2.15, HBA 6, HBD 3, PSA 117.93, QED 0.7
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CNc3ccccc3)nn2)[C@H]1NC(C)=O
InChIKey: VXMMQKJTIVWKLC-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus chicken/Nakorn-Patom/Thailand/CU-K2-2004 Neuraminidase N1 at pH 7.4 by DIANA assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.53, ALogP 2.92, HBA 7, HBD 3, PSA 118.37, QED 0.52
Compound (SMILES): CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIKey: AMMCOVSWAAICNL-JTQUNNCNSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in Zika virus PRVABC59/Human/2015/Puerto Rico infected in human NSC assessed as antiviral activity measured 72 hrs post infection by CellTiter-Glo assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.44, ALogP 0.29, HBA 11, HBD 4, PSA 178.41, QED 0.25
Compound (SMILES): CN1C(=O)c2cccc3c(NS(=O)(=O)c4ccccc4)ccc1c23
InChIKey: SQCHOBVCTFQOHF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 709.1 nM (pChEMBL 6.150000095367432)
Descriptors: MW 338.39, ALogP 3.23, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): Nc1c(C(=O)N[C@H]2CC[C@@H](c3ccccc3)C2)[nH]c(=O)[nH]c1=O
InChIKey: TXSXSGLGFDRHMM-MNOVXSKESA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 314.35, ALogP 0.71, HBA 4, HBD 4, PSA 120.84, QED 0.67
Compound (SMILES): CCOC(=O)Sc1cnc(NC(C)=O)s1
InChIKey: HKTJWTUXBUULTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 246.31, ALogP 2.35, HBA 6, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): Fc1cccc(-c2cc(CNc3cccnc3)cc3c2OCC3)c1
InChIKey: ATLCNEHPTZEMRX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.37, ALogP 4.43, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N1CCCC[C@@H]1C(=O)N2C
InChIKey: AVGGLPRMVXANOV-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 478.6, ALogP 2.99, HBA 7, HBD 2, PSA 90.04, QED 0.68
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(CO)ccc23)c1
InChIKey: LBFKPEUIZORPLS-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 360.43, ALogP 4.09, HBA 3, HBD 2, PSA 51.18, QED 0.65
Compound (SMILES): N#CN1CCOC(C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)C1
InChIKey: JLUXWPATWDTYDH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.4, ALogP 1.81, HBA 7, HBD 2, PSA 106.93, QED 0.69
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CC(F)(F)CO)cc21
InChIKey: CEHFPAJFQXJKGG-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 422.48, ALogP 4.51, HBA 4, HBD 2, PSA 58.28, QED 0.46
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NC(=O)C5CCNCC5)c4n3)nnc21
InChIKey: XUBFCYANDUSCNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 444.5, ALogP 2.11, HBA 9, HBD 2, PSA 109.57, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RPQTZMUTFWXPIR-YGWUALCTSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 3824.26
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccn(C)n3)cnc2c1
InChIKey: PRTHBRMJMCSGSW-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 282.3, ALogP 2.23, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(NCCO)nc3)c(O)c(F)c2Br)C1=O
InChIKey: CTENAOIBPBRRMN-XGICHPGQSA-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 499.32, ALogP 2.73, HBA 9, HBD 3, PSA 124.88, QED 0.49
Compound (SMILES): N#Cc1cccc(CC(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)ccc2F)c1
InChIKey: DWKAWEVEZABLJA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 486.53, ALogP 5.63, HBA 6, HBD 2, PSA 104.11, QED 0.35
Compound (SMILES): Cc1ccc(-c2cccc(S(=O)(=O)c3cnc(CN)s3)c2)cc1.Cl
InChIKey: NQDDCXVLKJMNKC-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.46, ALogP 3.41, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): Nc1nc(N2CCC(N3CCCCC3)CC2)c2ccn(CCN3CCOCC3)c2n1
InChIKey: JNZALBHJESJKAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK-293 cells incubated for 90 mins by radioligand displacement assay based Cheng-Prusoff equation analysis
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 413.57, ALogP 1.8, HBA 8, HBD 1, PSA 75.68, QED 0.8
Compound (SMILES): CC1(c2cccc(Cl)c2)CCN(CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
InChIKey: BPCMQRINPLMHHT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.96, ALogP 3.75, HBA 6, HBD 1, PSA 79.7, QED 0.5
Compound (SMILES): N#CN1CCCC(C(=O)Nc2ccc(-c3ccccc3)cn2)C1
InChIKey: NCJZSHMEHQBYCP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 306.37, ALogP 2.88, HBA 4, HBD 1, PSA 69.02, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1
InChIKey: NOEOUVNROHOIIO-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 483.98, ALogP 4.38, HBA 7, HBD 2, PSA 118.37, QED 0.42
Compound (SMILES): COCc1cn(-c2ccc(C(=O)OC)cc2)nn1
InChIKey: LXRFCBIWZCZAIS-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS2 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 237000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 247.25, ALogP 1.2, HBA 6, HBD 0, PSA 66.24, QED 0.76
Compound (SMILES): Cn1cnc2ccc(-c3ccc4[nH]c(CN)cc4c3)cc21
InChIKey: LXMKFCXDZBBBAJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 276.34, ALogP 3.18, HBA 3, HBD 2, PSA 59.63, QED 0.59
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)n1cncn1
InChIKey: ZHWYUAPXDNOXHD-UNXLUWIOSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 301.22, ALogP 0.84, HBA 9, HBD 2, PSA 155.17, QED 0.28
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: RRASMEQGOOPKTF-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Fluorescence Polarization Assay: Expression and purification of the BRD4(I) recognition domain: colonies of newly transformed plasmid DNA from E. coli BL21(DE3)-condon plus-RIL cells were cultivated in 50 mL of Terrific Broth medium containing 50 μg/mL kanamycin and 34 μg/mL chloramphenicol at 37° C. overnight (starting culture). The starting culture was then diluted 100-fold in 1 L of fresh TB medium and the cells were grown at 37° C. to an optical density of about 0.8 at  and then the temperature was lowered to 16° C. When the system was equilibrated at 16° C., the optical density at  was approximately 1.2, and protein expression was induced with 0.2 mmol of isopropyl-β-D-thiogalactopyranoside (IPTG) overnight at 16° C. Bacteria were harvested by centrifugation (4000×g, 20 minutes, 4° C.) and stored as a pellet at −80° C. The cells expressing His 6-tagged protein was resuspend in lysis buffer [50 mmol 4-hydroxyethylpiperazineethanesulfonic acid (HEPES), 25° C., pH 7.5, 500 mmol NaCl, 10 mmol imidazole, 5% glycerol and freshly added 0.5 mmol of tris(2-carboxyethyl)phosphine hydrochloride (TCEP) and 1 mmol of phenylmethanesulfonyl fluoride (PMSF)] and lysed at 4° C. using JN 3000PLUS high pressure homogenizer (JNBIO-Guangzhou, China). The lysate was clarified by centrifugation (12,000×g for 1 hour at 4° C.) and applied to a nickel-nitriloacetate agarose column. The column was washed once with 50 mL of wash buffer containing 30 mmol of imidazole. The protein was eluted using imidazole in an elution buffer in a stepwise elution (100-250 mmol imidazole in 50 mmol HEPES, 25° C., pH 7.5, 500 mmol NaCl, 5% glycerol). All fractions were collected and monitored by SDS-polyacrylamide gel electrophoresis (Bio-Rad Criterion TM Precast Gels, 4-12% Bis-Tris, 1.0 mm, from Bio-Rad, CA). After 1 mmol of dithiothreitol (DTT) was added, the eluted proteins were treated with tobacco plaque virus (TEV) protease overnight at 4° C. to remove the His6 tag. The protein was concentrated and further purified by size exclusion chromatography on a Superdex 75 16/60 HiLoad gel filtration column. The samples were monitored by SDS-polyacrylamide gel electrophoresis and concentrated to 8-10 mg/mL with gel filtration buffer, 10 mmol Hepes pH 7.5, 500 mM NaCl, 1 mmol DTT, and used for protein binding assays and crystallization.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 527.67, ALogP 3.74, HBA 7, HBD 0, PSA 77.81, QED 0.51
Compound (SMILES): Cc1cccnc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1.Cl.Cl.Cl
InChIKey: CSNNZPQJMKBCMD-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 = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 406.52, ALogP 2.99, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(OCC(=O)O)c(F)c1
InChIKey: FFGIHZIQHNGBLS-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 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 441.4, ALogP 5.32, HBA 5, HBD 1, PSA 68.65, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CC#N)ccc1Cl
InChIKey: LEXCPKGTZXTSMM-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.75, ALogP 1.44, HBA 4, HBD 1, PSA 90.27, QED 0.91
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(Oc2ccc(C(=N)N)cc2)c1
InChIKey: LTZNBAGSMKVQGA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgprX1 expressed in HEK293 cells incubated for 2 mins by Fluo4AM dye based FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.45, ALogP 4.01, HBA 4, HBD 3, PSA 105.27, QED 0.43
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCN[C@@H]2C
InChIKey: BMCPKFRPPANPHZ-DLBZAZTESA-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 505.71, ALogP 6.01, HBA 7, HBD 3, PSA 78.94, QED 0.27
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WDAXTXDFHKXSBY-UYRIQRRSSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1820.95
Compound (SMILES): CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1Cl
InChIKey: LKEZZRPKKPSYBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 471.97, ALogP 2.97, HBA 6, HBD 2, PSA 118.28, QED 0.59
Compound (SMILES): O=C(c1cn(-c2nn3cccc3c(=O)[nH]2)nn1)N1CCC(C(F)(F)F)CC1
InChIKey: MAZMZIVHZCCOJU-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 381.32, ALogP 1.02, HBA 7, HBD 1, PSA 101.18, QED 0.71
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)NC5CCOCC5)cc4)c12)CCC3
InChIKey: OXKZPIWHTVLFTK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 391.48, ALogP 2.33, HBA 6, HBD 2, PSA 95.06, QED 0.71
Compound (SMILES): CCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)C1CC=C(C)CC1
InChIKey: KQBBBCILIBVGEC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 439.9, ALogP 6.91, HBA 4, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): OC1CN(CCC(F)Cc2ccccc2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: JWHMTILOEMGBNO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 419.54, ALogP 5.13, HBA 3, HBD 1, PSA 32.7, QED 0.55
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C3(O)CCCC3)cc21
InChIKey: DFOVAJCLKBBSHZ-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 412.53, ALogP 5.1, HBA 4, HBD 2, PSA 58.28, QED 0.48
Compound (SMILES): COc1ccc(-c2ccco2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIKey: SEYFLTKCDPXVFU-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 JRFL gp120 assessed as reduction in CD4/gp 120 complex formation incubated for 1 hr by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.49, ALogP 3.6, HBA 5, HBD 1, PSA 95.85, QED 0.36
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nn2)cc1
InChIKey: RXSURCRDZPWEKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 449.54, ALogP 2.46, HBA 6, HBD 2, PSA 118.28, QED 0.62
Compound (SMILES): N#Cc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)cc1
InChIKey: HREHZCZXJKQSKD-AWEZNQCLSA-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 294.36, ALogP 1.68, HBA 4, HBD 0, PSA 71.13, QED 0.8
Compound (SMILES): CC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: UVNKMORLXPTMQX-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 cells preincubated for 30 mins followed by HSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH addition and measured after 30 mins by Alphascreen assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.92, ALogP 4.78, HBA 6, HBD 0, PSA 60.14, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccc(O)c(OC)c1
InChIKey: GZGWUDYFYWHNCJ-PNVJSVLSSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 783.74, ALogP 1.52, HBA 20, HBD 1, PSA 245.02, QED 0.2
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: MXKZBMGRCYCKSV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.85, ALogP 3.66, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(-c4cncnc4)c3)CC2)c(N)n1
InChIKey: JYHQPYJPVMGKIX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 348.41, ALogP 1.42, HBA 8, HBD 2, PSA 110.08, QED 0.73
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N1CCc2sccc2C1c1ccncc1
InChIKey: RFTDOKATMJAJBE-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 404.32, ALogP 5.63, HBA 3, HBD 1, PSA 45.23, QED 0.6