lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CN(Cc2cccs2)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
InChIKey: RQAVTRIDQDLIEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 460.46, ALogP 2, HBA 7, HBD 2, PSA 94.88, QED 0.61
Compound (SMILES): C=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIKey: AYFPMCNZMPZMMD-KKXDTOCCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) at 2 uM using Z-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 532.85, ALogP 3.32, HBA 5, HBD 3, PSA 113.6, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)c1
InChIKey: ZFJUUJMDOPREPW-ALOJWSFFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.6, ALogP 5.22, HBA 5, HBD 3, PSA 110.15, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3cccnc3)cs2)c1
InChIKey: HOUZKTBVFJGLMM-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 373.46, ALogP 3.43, HBA 5, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): O=c1c(NCCc2ccccc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: PQLLWXNRZOLFJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 326.78, ALogP 3.33, HBA 4, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): Cc1cc(=O)n(CC(O)CO)c2nc(Nc3ccc(N4CC5CC(C4)N5C)cc3)ncc12
InChIKey: JCROTJVLSNPZFN-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.52, ALogP 1.09, HBA 9, HBD 3, PSA 106.75, QED 0.53
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3nc(O)cc(=O)[nH]3)ccc2N1
InChIKey: GBIBROGHMVQZCR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.38, ALogP 1.73, HBA 6, HBD 3, PSA 112.15, QED 0.44
Compound (SMILES): Cc1ccccc1COc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: XJPPEKWOOAZPKH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 332.36, ALogP 4.54, HBA 4, HBD 1, PSA 59.67, QED 0.44
Compound (SMILES): C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3c(c2c1)COC3
InChIKey: MLLXTEZWYIBRKR-CQSZACIVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 494.48, ALogP 4.45, HBA 7, HBD 1, PSA 107.12, QED 0.44
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: LVVFHJOMAXCLIU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 481.69, ALogP 5.06, HBA 7, HBD 1, PSA 62.75, QED 0.5
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2ccccc2)c1=O
InChIKey: BNGKGGYBRUBUFE-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.35, ALogP 1.15, HBA 6, HBD 3, PSA 117.86, QED 0.6
Compound (SMILES): N#Cc1c[nH]c2ccc(Nc3cccc(C(=O)Nc4cccc(Cl)c4)c3)cc12
InChIKey: FZSNVSIGPOPDSG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 386.84, ALogP 5.69, HBA 3, HBD 3, PSA 80.71, QED 0.42
Compound (SMILES): Cc1c(COc2cccc(CNC(CO)C(=O)NO)c2)cccc1-c1ccccc1
InChIKey: IWRLUEQYFDFWDV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by PD-1-Eu addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.48, ALogP 3.2, HBA 5, HBD 4, PSA 90.82, QED 0.32
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2ccncc2)c1
InChIKey: BJUFNEWLNVMHBS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 380.46, ALogP 4.13, HBA 6, HBD 1, PSA 102.62, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1F)c1cccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)n1
InChIKey: BUDQUXXWLLTCNK-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 444.49, ALogP 6.26, HBA 4, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1C1=CCC(C(=O)NCCO)CC1
InChIKey: KXPPBRSHNXNPKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.91, ALogP 4.03, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccccc2C)n1
InChIKey: BRJJCKZYEPZRSQ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 323.4, ALogP 2.75, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CC2)C(=O)NC(=O)NC1=O
InChIKey: DACLEVVPQBZZJZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation on [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as [3H]muscimol binding incubated for 30 mins
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 272.3, ALogP 1.36, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(/C=N/OC[C@H]2CCNC2)c1O
InChIKey: NLNXCTLTVBXZPJ-JIURPICXSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of full length C-terminal his-6 tagged human ODC extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by liquid scintillation analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 345.29, ALogP 0.66, HBA 7, HBD 4, PSA 133.5, QED 0.32
Compound (SMILES): Cn1ncc2c(Nc3ccc(C4(C(=O)NO)CCOCC4)cc3)ccnc21
InChIKey: RZSGTOOUMJQFKN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 367.41, ALogP 2.27, HBA 7, HBD 3, PSA 101.3, QED 0.48
Compound (SMILES): CCN1C[C@H](c2ccc(F)cc2)N(C(=O)C(=O)Nc2cnc(N)c(C)c2)C[C@H]1C
InChIKey: DCQOGCPRPDXFQS-RDTXWAMCSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 399.47, ALogP 2.34, HBA 5, HBD 2, PSA 91.56, QED 0.77
Compound (SMILES): CCCc1cc(OC)c(CCN)nc1OC
InChIKey: LAKMEOXJBHMSBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells incubated for 50 min by FLIPR calcium flux assay
Measurement: EC50 = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 224.3, ALogP 1.55, HBA 4, HBD 1, PSA 57.37, QED 0.8
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(C(F)(F)F)c(F)c3)s2)ccc1OC(C)(C)C(=O)O
InChIKey: AJINMLDWSRSCNC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 486.51, ALogP 6.21, HBA 6, HBD 1, PSA 72.31, QED 0.32
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4ccnc(Cc5ccc(Cl)c6ccoc56)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: JWUUGHDILHQCIN-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 594.09, ALogP 5.41, HBA 10, HBD 1, PSA 115.74, QED 0.24
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCNCC5)o4)cc3OC)nc2N1Cc1cccs1
InChIKey: BNKKNKXGQUMIGX-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 575.7, ALogP 3.51, HBA 12, HBD 2, PSA 124.78, QED 0.3
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2cc(F)c(F)cc12
InChIKey: OGLVRXIGTTZLSX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 355.27, ALogP 5.11, HBA 1, HBD 3, PSA 56.92, QED 0.55
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCN(Cc4ccc(C(=O)NO)cc4)Cc4cccnc4)c3C2=O)C(=O)N1
InChIKey: DOJSVBLREXYPGN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 556.58, ALogP 1.72, HBA 9, HBD 4, PSA 161.04, QED 0.17
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIKey: RFRWQXDALFIREM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 390.45, ALogP 2.49, HBA 7, HBD 2, PSA 100.02, QED 0.56
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@H](Cc3cnn[nH]3)NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: BBWAAJGWGNQGJH-BHVANESWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 835.83, ALogP 5.6, HBA 11, HBD 8, PSA 277.62, QED 0.06
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)OCc6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: AIWBJKAVBHBYCW-DHQVXLGYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 632.76, ALogP 6.33, HBA 7, HBD 1, PSA 86.33, QED 0.22
Compound (SMILES): O[C@H]1CC[C@H](N[C@@H]2CCC[C@@H]2c2ccc(Cl)c(Cl)c2)CC1
InChIKey: HXDMWUWMEMYULD-VMUDFCTBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.28, ALogP 4.52, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): Cc1nnn(C)c1-c1ccc2c3nnc(NCCO)nc3n([C@@H](c3ccccn3)C3CCOCC3)c2c1
InChIKey: AIGAULFIKLAZAY-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 499.58, ALogP 2.9, HBA 11, HBD 2, PSA 128.69, QED 0.35
Compound (SMILES): O=C(c1cnc(N2CCC(F)(F)CC2)s1)N1CCC2(CCOCC2)C1
InChIKey: ZZCVDHRLSYDAHG-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 371.45, ALogP 3.02, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): COc1ccc(-c2ocnc2-c2cc(Br)c(OC)c(OC)c2)cc1OCCCCCC(=O)NO
InChIKey: GIXIECDJYSEBCD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 535.39, ALogP 5.24, HBA 8, HBD 2, PSA 112.28, QED 0.18
Compound (SMILES): COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H]2C[C@@](C)(C(=O)O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: LWZLDUADAWJTTC-XNLAKEOASA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 613.66, ALogP 4.7, HBA 11, HBD 1, PSA 135.02, QED 0.29
Compound (SMILES): COc1cc2ncc(-c3ccc(O)cc3)nc2cc1OC
InChIKey: KWSYZHZODXVVRA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 282.3, ALogP 3.02, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): CCCCN(CCCC)CCOc1cc2c(cc1OC)c(=O)n(CCN(C)C)c1c3cc4c(cc3ccc21)OCO4
InChIKey: LYVMEGIUPFFROK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 561.72, ALogP 5.89, HBA 8, HBD 0, PSA 65.4, QED 0.18
Compound (SMILES): Cl.O=C(Nc1ccccc1)Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1
InChIKey: CQHURAHZSLEEPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 470.54, ALogP 3.89, HBA 7, HBD 4, PSA 117.9, QED 0.34
Compound (SMILES): O=C(c1cnc(N2CCC(c3ccccc3)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: ZUBCGXAXCAJFFQ-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 397.54, ALogP 3.78, HBA 5, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(NC=O)cc13
InChIKey: UMGSBUSUDCALIA-NJAFHUGGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 284.4, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC1(O)CCN(c2ncc(C(=O)N3CCC4(CCOCC4)C3)s2)C1
InChIKey: GLWUUQAZOFJOJF-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 351.47, ALogP 1.75, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)n3cnc(C4CCCCC4)n3)c2)CC1
InChIKey: LISKUMVWKHCABZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.63, ALogP 3.53, HBA 8, HBD 0, PSA 97.63, QED 0.5
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCc4conc4CC3)nc2cc1OCCCN1CCCCC1
InChIKey: NCCDILGWFWSWFT-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 591.8, ALogP 4.8, HBA 10, HBD 0, PSA 83.23, QED 0.31
Compound (SMILES): Clc1ccc(C(c2ccccc2)N2CCN(Cc3nnc(-c4cccc(Cl)c4)o3)CC2)cc1
InChIKey: FWEFLHYONYEVFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 479.41, ALogP 5.95, HBA 5, HBD 0, PSA 45.4, QED 0.34
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccc(Br)cc3)cc2[nH]1
InChIKey: CYRCATLURAVONY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 398.18, ALogP 4.89, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1Cl
InChIKey: HTMOBEXRUQBSSJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.9, ALogP 4.81, HBA 4, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ccn[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: CGAHTFIXTBSVFO-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 507.6, ALogP 2.51, HBA 7, HBD 4, PSA 131.58, QED 0.39
Compound (SMILES): Cc1cc(C)cc(-c2c(C(=O)O)[nH]c3c2CCc2ccccc2-3)c1
InChIKey: BRXOTWIABDRDTF-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 317.39, ALogP 4.76, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C(N)=S)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: CQCYBCXFBCNICZ-OROHLICZSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 556.09, ALogP 4.53, HBA 8, HBD 3, PSA 135.99, QED 0.26
Compound (SMILES): COc1ccc(-c2ccncc2NC(=O)c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIKey: BXNAGVSPIPZRLF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 420.47, ALogP 5.55, HBA 4, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)ccc5c4=O)c3CO)n2)cn1
InChIKey: JEBTUGLREIRZFI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 480.53, ALogP 3.27, HBA 10, HBD 3, PSA 136.77, QED 0.34
Compound (SMILES): C[C@H](C(=O)Nc1ccccc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PWLMCUKZGJZATG-ZTNYGJCJSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 484.64, ALogP 5.89, HBA 4, HBD 1, PSA 87.03, QED 0.58
Compound (SMILES): Cc1ccc(-c2ccncc2NC(=O)c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIKey: JHUVCYXYRATMEX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 404.47, ALogP 5.85, HBA 3, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): NC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: XFRTVOAPSQFJKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 13580 nM (pChEMBL 4.869999885559082)
Descriptors: MW 371.4, ALogP 3.77, HBA 4, HBD 3, PSA 102.04, QED 0.51
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccccc3Cl)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: WJKFPWWJESAXAC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 572.54, ALogP 6.82, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)NC4CCN(Cc5cccc(C(F)(F)F)c5)CC4)C=C[C@@]31CCN(C)C2
InChIKey: NYKKDKAYLYOYOO-QECWJDIYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE measured after 10 mins by Ellman's method
Measurement: IC50 = 601.43 nM (pChEMBL 6.21999979019165)
Descriptors: MW 571.64, ALogP 5.27, HBA 6, HBD 1, PSA 63.27, QED 0.49
Compound (SMILES): CN(C)c1cccc(-c2ccc3nc4c(c(N)c3c2)CCCC4)c1
InChIKey: JOKGWIKGSHAZHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 317.44, ALogP 4.43, HBA 3, HBD 1, PSA 42.15, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cnn(C)c2)nc2[nH]cc(-c3cccnc3)c12
InChIKey: RSMGQLFQHCLQOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.57, ALogP 3.49, HBA 9, HBD 3, PSA 133.72, QED 0.32
Compound (SMILES): CC(C)(CO)CN1CCCCCc2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2
InChIKey: CQCDSWWKEPZPHF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.63, ALogP 5.51, HBA 6, HBD 2, PSA 95.42, QED 0.45
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCOCC3)cc2F)ncc1Cl
InChIKey: XJRQHGIMJUAGHB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 499.93, ALogP 3.98, HBA 7, HBD 4, PSA 120.51, QED 0.4
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OCCCO)nc2N1C(C)C
InChIKey: PALYVAOVJYQACY-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 515.63, ALogP 2.84, HBA 9, HBD 2, PSA 97.3, QED 0.49
Compound (SMILES): CCOC(=O)c1nc2c(-c3ccc(O)c(O)c3)c(O)c(O)c(-c3ccc(O)cc3)c2s1
InChIKey: URPGJATWQFIISI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate pre-incubated with compound followed by substrate addition measured after 20 mins
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 439.45, ALogP 4.34, HBA 9, HBD 5, PSA 140.34, QED 0.23
Compound (SMILES): COc1cc(F)ccc1Oc1ccncc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: BAENJWQMBZPTDR-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.43, ALogP 3.68, HBA 6, HBD 1, PSA 94.59, QED 0.66
Compound (SMILES): O=C(NCc1noc(C2CC2)n1)c1cc(-c2ccco2)ccc1Cl
InChIKey: BYAKORRFSUDFCH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.77, ALogP 3.79, HBA 5, HBD 1, PSA 81.16, QED 0.76
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(COc5ccc(Cl)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: MKTRCPUTRQGCJI-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 569.08, ALogP 5.26, HBA 9, HBD 1, PSA 98.94, QED 0.28
Compound (SMILES): Nc1ncc(-c2cccnc2F)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(-c2ccc3c(c2)CCC[C@@H]3N2CCN(C[C@H](O)CO)CC2)cc1
InChIKey: LYOFWWMIRHDSLV-AKQLPAHTSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Myc-tagged/TEL dimerization domain-fused human MerTk kinase domain expressed in mouse BaF3 cells assessed as inhibition of MerTk phosphorylation measured after 2 hrs by AlphaLISA assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 694.85, ALogP 4.75, HBA 9, HBD 4, PSA 137.07, QED 0.16
Compound (SMILES): COC(=O)c1cc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cnc1OC
InChIKey: UYDDCRJULBNBNU-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 492.54, ALogP 2.32, HBA 10, HBD 1, PSA 128.66, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)SOS(N)(=O)=O
InChIKey: OXRIPJGEDPJWOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to human CA VB-catalysed CO2 hydration activity assessed as inhibition constant pre-incubated for 15 mins by stopped-flow instrument method
Measurement: Ki = 345.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 278.31, ALogP 1.1, HBA 6, HBD 2, PSA 107.72, QED 0.8
Compound (SMILES): C=CCOc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: DPVQJWXNSHUSNA-WEVVVXLNSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 324.33, ALogP 3.55, HBA 4, HBD 2, PSA 83.83, QED 0.46
Compound (SMILES): Cn1nc(C2CCC(=O)NC2=O)c2ccc(NCc3ccccc3)cc21
InChIKey: YVNFXVARTBAQGB-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 2.71, HBA 5, HBD 2, PSA 76.02, QED 0.71
Compound (SMILES): N#Cc1nccc(C(=O)Nc2cc[nH]n2)n1
InChIKey: HFNBELQSEQBLAA-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 214.19, ALogP 0.32, HBA 5, HBD 2, PSA 107.35, QED 0.75
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)CCC(C)(C)C4)C2)C1
InChIKey: VEBWLJQNRYXRTK-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 480.62, ALogP 4.54, HBA 5, HBD 1, PSA 88.91, QED 0.56
Compound (SMILES): S=C(N/N=C/c1ccco1)Nc1c2ccccc2nc2ccccc12
InChIKey: MGBFYEULXVEWLT-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 28030 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.42, ALogP 4.3, HBA 4, HBD 2, PSA 62.45, QED 0.25
Compound (SMILES): Cc1c(N)cccc1-c1cc2cc(C#N)ccc2n1CCCCCCN
InChIKey: OFEPOMYKMCMAHH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 346.48, ALogP 4.59, HBA 4, HBD 2, PSA 80.76, QED 0.48
Compound (SMILES): CN(C)c1ncc(C(=O)N2CCC3(CCOCC3)C2)s1
InChIKey: GRVVPTYKVPMDMQ-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.41, ALogP 1.85, HBA 5, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): O=C(NCC(=O)N1CCOCC1)Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1
InChIKey: DAHYTNOWCCWIEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 499.4, ALogP 3.63, HBA 5, HBD 3, PSA 108.58, QED 0.46
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-n3cccn3)nc2n1-c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C=O)c(O)c(F)c1F
InChIKey: MRCCGVBCHRJTMA-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Nano Luc-fused wild type AKT1 (unknown origin) expressed in HEK293 cells using luciferase substrate preincubated for 2 hrs followed by substrate added by NanoBRET Live cell target engagement assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 592.57, ALogP 4.46, HBA 10, HBD 3, PSA 153.84, QED 0.24
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NC(=O)c3cc[nH]c3)c2)c1)Nc1cccc2ccccc12
InChIKey: PXBGCNFJCDEKNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 436.48, ALogP 5.25, HBA 4, HBD 4, PSA 103.84, QED 0.3
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3cc(C4CC4)ccn23)n1
InChIKey: OTAZAWFIQUEVLG-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.4, ALogP 3, HBA 5, HBD 2, PSA 54.25, QED 0.77
Compound (SMILES): O=C(CCn1[se]c2ccccc2c1=O)ON1C(=O)CCC1=O
InChIKey: WITRGKZBNLQXCP-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate by colorimetric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 367.22
Compound (SMILES): COc1ccnc(S(=N)(=O)/C=C/c2ncccc2F)c1
InChIKey: MARAVSQFLIDQFX-VMPITWQZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 293.32, ALogP 2.7, HBA 5, HBD 1, PSA 75.93, QED 0.94
Compound (SMILES): CCN1CCC[C@@H](Nc2nnc(-c3c(C)cc4c(c3O)CCC4)n(C)c2=O)C1.O=CO
InChIKey: NEJUAGGDBCRCMV-XFULWGLBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of nigericin-induced pyroptosis preincubated for 3 hrs followed by nigericin addition and measured after 1 hrs by resazurin based plate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.5, ALogP 2.24, HBA 7, HBD 2, PSA 83.28, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CCC(=O)NCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BTXTWUYAGMNDHC-VPTIOJHLSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 989.11, ALogP -3.31, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): C=CC(=O)Nc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)nc2c1
InChIKey: QCEUYNTUJWTUKZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 347.42, ALogP 4.01, HBA 3, HBD 2, PSA 74.85, QED 0.7
Compound (SMILES): Cc1n[nH]c2cccc(-c3c(N)c(=O)[nH]c4cc(Cl)cnc34)c12
InChIKey: KZRBRQNGRKCUON-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 325.76, ALogP 3.01, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CCOC(C(F)(F)F)C3)nc2OCC(F)(F)F)c1
InChIKey: PDHXBDOHXTWFFT-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 507.43, ALogP 4.04, HBA 6, HBD 1, PSA 72.92, QED 0.57
Compound (SMILES): N=S(=O)(/C=C/c1cccnc1Cl)c1ccccc1
InChIKey: PHEPOKPSPOMDCK-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 278.76, ALogP 3.81, HBA 3, HBD 1, PSA 53.81, QED 0.87
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc12
InChIKey: OLMJUJPYMDBZAR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 462.87, ALogP 3.2, HBA 8, HBD 1, PSA 128.74, QED 0.27
Compound (SMILES): CC(n1cc(-c2cccn3cncc23)nn1)n1ccc(N2CCC[C@@H](NCC3CCC3)C2)cc1=O
InChIKey: ZJAHPIIJVHRSJC-VGAJERRHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.6, ALogP 3.18, HBA 9, HBD 1, PSA 85.28, QED 0.44
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(Oc4ccccc4)c3)n(-c3ccncc3)c2C1
InChIKey: QLENRCRZGOEIEX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 408.46, ALogP 4.75, HBA 5, HBD 0, PSA 60.25, QED 0.45
Compound (SMILES): CCC1CCc2cc(C(C)(C)C)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: JFWSGPCFBOXOGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 501.69, ALogP 5.2, HBA 5, HBD 1, PSA 76.07, QED 0.56
Compound (SMILES): S=C1Cc2cc(NCc3ccccc3)ccc2N1
InChIKey: OOYHQGYIXFZCPL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 254.36, ALogP 3.59, HBA 2, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(OC(=O)CO[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c(OC)c1)C(C)C)C(=O)OCC
InChIKey: VTKBHOJKZLPTHO-MHJDLOJHSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 12224 nM (pChEMBL 4.909999847412109)
Descriptors: MW 962.28, ALogP 8.69, HBA 11, HBD 3, PSA 184.66, QED 0.04
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)N[C@H]1CC[C@H](Oc4ccc(O)cc4)CC1)(C3)C2
InChIKey: POKLKKPMXLZOHJ-QHDWIPNASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 412.57, ALogP 5.13, HBA 3, HBD 3, PSA 70.59, QED 0.64
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cccc(-c4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)c3)cc2C(F)(F)F)CC1
InChIKey: DPSSFCNNMVSZPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 599.64, ALogP 3.6, HBA 8, HBD 2, PSA 126.45, QED 0.33
Compound (SMILES): CC(C)COc1ccccc1C(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: DFWGKQXTMLWNBZ-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 418.51, ALogP 6.25, HBA 5, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccccc1
InChIKey: IKONUSTXITZHRM-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 554.61, ALogP 3.75, HBA 10, HBD 1, PSA 128.66, QED 0.27
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CNC2CCOCC2)cc1Cl
InChIKey: GPQVNUAKDRRPNA-SAIUNTKASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 563.14, ALogP 8.31, HBA 4, HBD 1, PSA 54.28, QED 0.22