lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2ccnc3cc(-c4ccncc4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: MYYCMIHSIBQNFQ-XLIONFOSSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 521.55, ALogP 4.41, HBA 7, HBD 0, PSA 80.04, QED 0.4
Compound (SMILES): NCCc1nn2cnnc2s1
InChIKey: FITPLVSUWLRUQC-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 169.21, ALogP -0.31, HBA 6, HBD 1, PSA 69.1, QED 0.67
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Sc2cccc(C)c2)c(Cl)c1
InChIKey: QVFAODGDCYHYFO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.98, ALogP 4.56, HBA 6, HBD 1, PSA 85.36, QED 0.58
Compound (SMILES): Cc1ccc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)cc1Nc1cccc(C(F)(F)F)n1
InChIKey: HUOXIXBCBFNFKF-VOIUYBSRSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Human SKY enzyme assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 505.56, ALogP 6.37, HBA 6, HBD 3, PSA 95.34, QED 0.37
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)NC3CCCCC3)n2)cc1
InChIKey: AZXDDHMJCUGKIQ-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 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 403.51, ALogP 2.09, HBA 6, HBD 3, PSA 127.07, QED 0.68
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(N(C)Cc3ccc(F)cc3)cc2)cc1
InChIKey: NOABCFYISQQXOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 465.52, ALogP 7.11, HBA 4, HBD 0, PSA 42.68, QED 0.24
Compound (SMILES): COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl
InChIKey: BBDDUADYJNJMHP-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 = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 536.06, ALogP 2.05, HBA 10, HBD 2, PSA 127.32, QED 0.42
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CC(C)CC(C)C2)cc1
InChIKey: XTWSHHZAQQBXPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta2 scintillation counting analysis
Measurement: Ki = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 317.52, ALogP 5.12, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): Cc1cccc(-c2nnn(CC(=O)Nc3cc(C)nn3C3CCCCC3)n2)c1
InChIKey: JRBXCSMDVFTPJP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.47, ALogP 3.3, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): CCCOc1cc([C@H](c2cc3cc(Br)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cc(OC)nc(OC)c2)cc(OC)n1
InChIKey: HPEZANWJRVQQPY-XLJNKUFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 655.59, ALogP 5.58, HBA 10, HBD 1, PSA 108.29, QED 0.19
Compound (SMILES): COc1cc(OC)cc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)c1
InChIKey: JVKONPCILKIMNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.38, ALogP 2.21, HBA 8, HBD 2, PSA 94.72, QED 0.67
Compound (SMILES): COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(NS(C)(=O)=O)cc4)c3n2)cc1
InChIKey: KWDQLDUYXZJFHG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 438.47, ALogP 2.3, HBA 9, HBD 2, PSA 128.1, QED 0.47
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(O)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: VJJRSIFBYURWHV-HMOBUCLISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at mouse delta opioid receptor-1 expressed in CHO cell membranes assessed as inhibition of DPDPE-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 400.48, ALogP 2.56, HBA 7, HBD 2, PSA 88.1, QED 0.46
Compound (SMILES): NC(=O)c1ccc(-c2cncc(Cl)c2)cc1
InChIKey: ATCYWHKQRVKLQJ-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 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 232.67, ALogP 2.5, HBA 2, HBD 1, PSA 55.98, QED 0.87
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccc(C(F)(F)F)o3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: BVHMNOLEIFFLOA-UHCZITBQSA-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 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 595.56, ALogP 2.06, HBA 11, HBD 4, PSA 182.8, QED 0.21
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCNc3nnn[nH]3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: IKAGVMRHJVSHRH-HYJXTGCUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 567.82, ALogP 6.17, HBA 7, HBD 3, PSA 113.02, QED 0.22
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZZCUJLFFPCGLAL-MVEQPZJASA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 775.04, ALogP 8.59, HBA 6, HBD 4, PSA 159.1, QED 0.09
Compound (SMILES): CS(=O)(=O)CCSc1ncccc1C(=O)Sc1ccc(Cl)cc1Cl
InChIKey: HQSVVUZNLSRPKQ-UHFFFAOYSA-N
Target: Insulin receptor substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35568
Assay: Binding affinity to recombinant human IRS1 PH domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.38, ALogP 4.46, HBA 6, HBD 0, PSA 64.1, QED 0.64
Compound (SMILES): COc1ccccc1COc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIKey: GUUVWZOCADVBNT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 402.41, ALogP 2.9, HBA 8, HBD 1, PSA 104.05, QED 0.51
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)C(=O)C/C=C/[C@H](C)OC2=O
InChIKey: BYYOHNRGQACTPJ-UQQNWEAYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.41, ALogP 2.54, HBA 7, HBD 3, PSA 113.29, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CC3CCCC(C2)N3CC(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: PTPMYLZIASBTOF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.44, ALogP 1.76, HBA 7, HBD 1, PSA 91.53, QED 0.66
Compound (SMILES): COc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCCCC2)c2cc[nH]c2n1
InChIKey: NHDJXMUCPCWPNY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Kinase Tracer 236 binding to recombinant human full-length GST-tagged TTk expressed in baculovirus expression system measured after 1 hr by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 409.49, ALogP 4.12, HBA 6, HBD 2, PSA 92.37, QED 0.64
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@](O)(CC)CC1
InChIKey: IBUKZWFJDDXRON-HBPSFDQZSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells assessed as inhibition of cell growth incubated for 2 days by alamar blue dye based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 578.81, ALogP 3.9, HBA 9, HBD 4, PSA 122.88, QED 0.35
Compound (SMILES): C/C1=C/C[C@@H]2[C@H](C(C)C)CC(=O)[C@@]2(C)/C=C2/C(C)CCC12
InChIKey: RGKCEUJAXSZNIA-HBGGRVCGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90 alpha by Surface plasmon resonance analysis
Measurement: Kd = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 286.46, ALogP 5.18, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): COC[C@@H]1NC(=O)c2ccc(C)cc2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: LVSUKZIQLGDAEO-CLFOAKAGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 609.72, ALogP 2.28, HBA 8, HBD 3, PSA 144.59, QED 0.39
Compound (SMILES): Cc1nc(N)ncc1C(C)Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: NXKANGCWOZRTAT-WCSRMQSCSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 465.33, ALogP 3.64, HBA 8, HBD 2, PSA 118.64, QED 0.66
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PZRZKAPXEZHQNM-LKDNPKTDSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to biotinylated PDL1 (unknown origin) expressed in Escherichia coli OmpX membrane after 45 mins by SAPE-fluorescence based flow cytometry
Measurement: Kd = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 2488.72
Compound (SMILES): CN1CCN(c2nc(CNc3ncc(Cl)cn3)cc(Oc3ccc(CS(N)(=O)=O)cc3)n2)CC1
InChIKey: LRFRFPXTINGVPP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of recombinant FLAG-tagged human DGAT2 expressed in SF9 cells after 1 hr by TopCount assay
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 505, ALogP 1.86, HBA 10, HBD 2, PSA 139.46, QED 0.47
Compound (SMILES): O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@@H](O)CC1
InChIKey: YGACXVRLDHEXKY-IUPKNAOTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): O=C(NCc1ncc(F)cc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: YICCVQPHFFXLCS-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 444.92, ALogP 3.47, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cc(O)cc(Br)c2)CC1
InChIKey: ZXYNOWGZGQBJTP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 422.71, ALogP 4.54, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1[N+](=O)[O-]
InChIKey: XTJYQGUVQMWMBO-VWGUVZQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse MOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 492.53, ALogP 2.06, HBA 8, HBD 3, PSA 138.06, QED 0.43
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(C)(F)F)cc21
InChIKey: TYYCXAKCMWZLKN-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 449.5, ALogP 4.73, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): Cn1nccc1-c1csc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)c1
InChIKey: SGZPWEJRZLFGLZ-DLBZAZTESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 187.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 400.94, ALogP 3.68, HBA 5, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CC(O)C1
InChIKey: IGGVCECLLVIJIG-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 459.9, ALogP 2.17, HBA 5, HBD 2, PSA 89.95, QED 0.73
Compound (SMILES): CCCCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCC1
InChIKey: UWKZCWZZZAHBSF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 355.48, ALogP 4.86, HBA 3, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc4cc[nH]c4cc23)c1
InChIKey: YXIKZYCNYQLDLK-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 369.44, ALogP 5.08, HBA 2, HBD 2, PSA 46.74, QED 0.48
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5ccncc5)cc4)CC3)cc2)O1
InChIKey: RXGZJXFXMGQUDJ-CPBHLAHYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.55, ALogP 6.63, HBA 7, HBD 1, PSA 76.16, QED 0.24
Compound (SMILES): COc1cc(/C=c2\sc3nc(C)cn3c2=O)c(Br)cc1O
InChIKey: DVIXJQODYJQPJF-QCDXTXTGSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 367.22, ALogP 2.09, HBA 6, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): CC(=O)Nc1ccccc1C(F)(F)C(=O)NCc1ccccc1
InChIKey: AFUJSNIMOHUEMN-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Competitive inhibition of recombinant Leishmania amazonensis arginase expressed in Escherichia coli assessed as reduction in urea production by measuring dissociation constant for enzyme-inhibitor complex using L-arginine as substrate by Berthelot colorimetric method based Dixon/Cornish-Bowden plot analysis relative to control
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 318.32, ALogP 3.05, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: ZCLVXCKBENBHGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 408.03
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1nc-2c[nH]1
InChIKey: TZSUTELPOBTVSM-VFNWGFHPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 594.05, ALogP 5.77, HBA 7, HBD 4, PSA 143.03, QED 0.24
Compound (SMILES): Cc1noc(C)c1Cn1cc(N2CCN(Cc3ccccc3)C2=O)cn1
InChIKey: MDRVGLOFKDNZHI-UHFFFAOYSA-N
Target: Taste receptor type 2 member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW2
Assay: Antagonist activity at recombinant human TAS2R8 stably expressed in cells co-expressing Galpha16gust44 assessed as inhibition of andrographolide-induced intracellular calcium level measured for 100 secs by fluo-4 dye based FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.98, HBA 5, HBD 0, PSA 67.4, QED 0.71
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C(F)(F)F)C4)c3c2)cc1[N+](=O)[O-]
InChIKey: MHTJATLSIWJSPC-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 476.42, ALogP 3.57, HBA 8, HBD 1, PSA 123.38, QED 0.44
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(C)c2F)cc(OC)n1
InChIKey: FROBLYAPPGEAGY-POURPWNDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.51, ALogP 5.84, HBA 7, HBD 1, PSA 76.94, QED 0.25
Compound (SMILES): C=CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIKey: PQYTXSGETAGLQO-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 260.32, ALogP 2.94, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): c1ccc2nc(Cc3nc4c(N5CCOCC5)ccnn4c3-c3ccc(N4CCNCC4)nc3)ccc2c1
InChIKey: BAGYXTZKUJKQAR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 506.61, ALogP 3.18, HBA 9, HBD 1, PSA 83.71, QED 0.39
Compound (SMILES): Cc1ccccc1CN1CCC(CNc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)s2)CC1
InChIKey: KDHWXYCRFWFNAS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 522.55, ALogP 8.42, HBA 4, HBD 1, PSA 28.16, QED 0.26
Compound (SMILES): O=C(NOCCCO)c1ccc(F)c(F)c1Nc1ccc(Br)cc1F
InChIKey: PHDRHLYQOXYTSF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 419.2, ALogP 3.65, HBA 4, HBD 3, PSA 70.59, QED 0.47
Compound (SMILES): C[C@](O)(CN1CCc2cc(Cl)c(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: GJDWVAGOOHNQHQ-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 441.81, ALogP 4.12, HBA 4, HBD 2, PSA 76.36, QED 0.7
Compound (SMILES): CN1CCC(Nc2cc(Cl)nn3c(-c4ccc5[nH]ncc5c4)cnc23)CC1
InChIKey: XJJBWKSFMIHVEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) -dependent cleavage of FAM-labeled stem-loop RNA containing the XBP1 cleavage site preincubated for 30 mins followed by RNA XBP1 substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 381.87, ALogP 3.43, HBA 6, HBD 2, PSA 74.14, QED 0.57
Compound (SMILES): C#Cc1ccc(NC(=O)c2cc(OC)ccc2NC(=O)c2nc3c(s2)CN(C)CC3)cc1
InChIKey: QRJZLTBESFOGQC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.53, ALogP 3.63, HBA 6, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): Cn1cc2c(nc(NNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: VSSDKMCJGARBHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 370.37, ALogP 2.12, HBA 10, HBD 2, PSA 124.4, QED 0.53
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc4C3)c2C(F)F)n1
InChIKey: PIVYPGULKIJMMR-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 = 10 nM (pChEMBL 8)
Descriptors: MW 385.37, ALogP 2.4, HBA 5, HBD 1, PSA 83.88, QED 0.75
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: YRMVKBDHZZQQAJ-BRVDMHQTSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Antagonist activity against human EphA4 receptor assessed as inhibition of binding of alkaline phosphatase-fused ephrin-A5 to immobilized EphA4 Fc by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1486.7
Compound (SMILES): COc1ccc(-c2c(Nc3ccccc3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: RAZWXZQNYBFREV-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 484.56, ALogP 6.78, HBA 5, HBD 2, PSA 71.42, QED 0.27
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC2C3CC4C5CC6CC4C2C(C6)C5C3)CC1
InChIKey: WIKPLERXRBKKHT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human liver soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence based assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 371.53, ALogP 2.61, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(CC(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: RMJOILWDSIVRRK-UYAOXDASSA-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 505.54, ALogP 3.34, HBA 6, HBD 4, PSA 149.18, QED 0.1
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3cccc(CN4CCOCC4)c3)c3ncn(CCCO)c3n2)CC1
InChIKey: HCXADEBHXCHQLU-MXVIHJGJSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 480.62, ALogP 2.47, HBA 10, HBD 4, PSA 126.38, QED 0.37
Compound (SMILES): Cc1nnc2n1-c1ccc(NC(=O)C3CCN(C)CC3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: XESALRIQHGZGJX-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 = 1487 nM (pChEMBL 5.829999923706055)
Descriptors: MW 465, ALogP 4.61, HBA 6, HBD 2, PSA 75.08, QED 0.59
Compound (SMILES): Cc1c(C(=O)N2CCC(c3cccnc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IRUHFBWQXSBADD-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 437.89, ALogP 2.58, HBA 7, HBD 1, PSA 101.18, QED 0.5
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc(-c4cn[nH]c4)c3)ncn2)C1
InChIKey: JEXORXLEQCUQPN-QGZVFWFLSA-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 375.39, ALogP 1.65, HBA 7, HBD 2, PSA 119.82, QED 0.67
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)O)ccc1C(=O)NS(C)(=O)=O
InChIKey: GYMKRRPZHDOIEE-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 336.37, ALogP 1.48, HBA 5, HBD 2, PSA 105.47, QED 0.88
Compound (SMILES): CN(C)[C@H](CNC(=O)NCCc1ccsc1)Cc1cccc2ccccc12
InChIKey: ARCRHACBMGTYEC-FQEVSTJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated beta arrestin 2 recruitment preincubated for 30 mins followed by forskolin-stimulation and measured after 60 mins
Measurement: EC50 = 203.4 nM (pChEMBL 6.690000057220459)
Descriptors: MW 381.55, ALogP 3.92, HBA 3, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(N6CCNCC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: QFPCEQCOHXGVAG-DPODCYPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 541.74, ALogP 4.5, HBA 6, HBD 1, PSA 46.2, QED 0.58
Compound (SMILES): CC(C)COc1ncc(-c2ncc(C(=O)NS(C)(=O)=O)cc2F)cc1Cl
InChIKey: OOANZJSDWAJJHR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 401.85, ALogP 2.66, HBA 6, HBD 1, PSA 98.25, QED 0.8
Compound (SMILES): CN(C)c1ncc(S(=O)(=O)Nc2ncc(Cl)cc2O)cc1S(C)(=O)=O
InChIKey: XSNAKFOHMGIBOT-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.87, ALogP 1.11, HBA 8, HBD 2, PSA 129.56, QED 0.75
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)C(C2CCCC2)C2=C(CCCC2=O)N1
InChIKey: VYVLVKWKYPVYCT-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 419.35, ALogP 5.62, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1ccc(Nc2nc(NCCCO)ncc2F)cc1Cl
InChIKey: SQJBEAHRTHLBGO-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 326.76, ALogP 2.82, HBA 6, HBD 3, PSA 79.3, QED 0.68
Compound (SMILES): CC(CN(C)c1nc(-c2cccnc2)nc2ccccc12)Oc1ccccc1
InChIKey: QMFLTXUCJGWEFN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.46, ALogP 4.6, HBA 5, HBD 0, PSA 51.14, QED 0.5
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QGAJDSWCAJPCOD-USWKJHDZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 584.56, ALogP -0.49, HBA 15, HBD 1, PSA 214.53, QED 0.28
Compound (SMILES): COc1c(C)cc(Cl)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: BHWJDMMQTKBOGM-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 511.96, ALogP 6.11, HBA 5, HBD 1, PSA 74.59, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccccc2F)n(C)c1=O
InChIKey: UNBOKCUCNILRSY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.39, ALogP 1.37, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: SIECGSXTZSUFDP-KCHLEUMXSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 800.13, ALogP 4.92, HBA 7, HBD 4, PSA 166.49, QED 0.12
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)[C@@H](N)Cc5ccccc5)cc4)c12)CCC3
InChIKey: LDPAXOZEQWYPCJ-IBGZPJMESA-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 412.5, ALogP 3, HBA 6, HBD 3, PSA 111.85, QED 0.47
Compound (SMILES): COC1(c2cccnc2-c2cnn(C)c2)C=C(C#N)C(=O)C(C)(C)C1
InChIKey: PHNDKUXYYXVXMQ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured after 18 hrs by steady-Glo luciferase assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 336.4, ALogP 2.77, HBA 6, HBD 0, PSA 80.8, QED 0.86
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(NCCCN(C)C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XCBYRMBIVBLEKI-YSZDWGKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 557.78, ALogP 5.45, HBA 6, HBD 1, PSA 46.2, QED 0.39
Compound (SMILES): C[C@]1(O)C[C@H](C2=C/C=C\C=C/C=C\2)[C@]2(COc3ccccc3C2=O)n2c(=O)n(-c3ccccc3)c(=O)n21
InChIKey: ORFFDQFWLRDVQN-XTARYGMQSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of VKOR (unknown origin) in HEK293 expressing FIXgla-PC incubated for 48 hrs by ELISA
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 495.54, ALogP 3.06, HBA 8, HBD 1, PSA 95.46, QED 0.59
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)n(CCCCN4CCCC(c5c[nH]c6ccccc56)C4)c2=O)CCCC3)cc1
InChIKey: ICIDNTUZRYHLIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 510.68, ALogP 5.46, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): N#Cc1c(-c2cccc(-c3cccc(C(=O)O)c3)c2)[nH]c(=S)[nH]c1=O
InChIKey: WACOUHFOTBOFER-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.37, ALogP 3.34, HBA 4, HBD 3, PSA 109.74, QED 0.63
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N)nc3n2)cc1Br.Cl
InChIKey: DJTTYSJNWTWAMM-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 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 349.19, ALogP 2.76, HBA 6, HBD 1, PSA 74.67, QED 0.79
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)Nc3cccc4cccnc34)ccc2N1
InChIKey: HBSFAUGHJLYFDU-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 339.38, ALogP 2.53, HBA 4, HBD 2, PSA 88.16, QED 0.77
Compound (SMILES): CC(=O)N1CCC(CCc2ccccc2)(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)CC1.O=C(O)C(F)(F)F
InChIKey: CCWTWFKASSNOGR-DHBRAOIWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 677.87, ALogP 4.38, HBA 8, HBD 5, PSA 179.6, QED 0.07
Compound (SMILES): Nc1nc(-c2cccc(CO)c2)nc2sc(-c3ccco3)nc12
InChIKey: PXBABKDQVWUESV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 324.37, ALogP 3.09, HBA 7, HBD 2, PSA 98.06, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O
InChIKey: MHJMWGHHTJSALQ-HKCFROBDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 expressed in Escherichia coli expression system by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: Kd = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1760.97
Compound (SMILES): O=C1c2cc(Oc3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIKey: YJABCMLNSSTCHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: HTRF-Based EGFR Biochemical Assay: IC50 values were determined at both 1 μM and 1 mM ATP to identify both ATP competitive and non-competitive compounds. Hits were also counter-screened against wild type EGFR to evaluate the mutant selectivity. The HTRF-based screen was carried out using 1 μM ATP, and active compounds were counter-screened at 1 mM ATP and against wild type EGFR to identify those that were potentially non-ATP-competitive and mutant selective. This strategy identified several compounds of distinct chemical classes that were both selective for the L858R/T790M mutant over WT EGFR and relatively insensitive to ATP concentrations, suggesting an allosteric mechanism of action. HTRF-Based EGFR Biochemical Assays. EGFR biochemical assays were carried out using a homogeneous time-resolved fluorescence (HTRF) assay as described previously. The reaction mixtures contained 1 μM biotin-Lck-peptide substrate, wild type or mutant EGFR enzyme in reaction buffer (50 mM HEPES pH 7.1, 10 mM MgCl2, 0.01% BSA. 1 mM TCEP and 0.1 mM Na3VO4 at a final volume of 10 μL. Enzyme concentrations were adjusted to accommodate varying kinase activity and ATP concentrations (0.2-0.4 nM L858R/T790M; or 2-4 nM L858R, or 2-4 nM T790M, or 40 nM WT). All reactions were carried out at room temperature in white ProxiPlate 384-well Plus plates (PerkinElmer) and were quenched with 5 μL of 0.2 M EDTA at 60 min. Five μL per well of the detection reagent containing 2.5 ng PT66K (Cis-bio) and 0.05 μg SAXL (Prozyme) were added, and the plates were then incubated at room temperature for 1 hour and read with an EnVision plate reader.
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 494.57, ALogP 5.93, HBA 5, HBD 2, PSA 56.84, QED 0.36
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc2occc2c1
InChIKey: CMOFMNKXKFSTEB-WDVKVVRTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 10276 nM (pChEMBL 4.989999771118164)
Descriptors: MW 517.71, ALogP 8.18, HBA 5, HBD 0, PSA 61.03, QED 0.22
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(C(=O)O)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: FLXAKMSHXBTMLT-GQUPQBGVSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 417.41, ALogP 0.37, HBA 7, HBD 5, PSA 145.55, QED 0.45