lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)[nH]c(=O)n1/C(=N\O)c1ccc(F)cc1
InChIKey: FLEHHNDXPAYKGO-PTNGSMBKSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 263.23, ALogP 0.67, HBA 5, HBD 2, PSA 87.45, QED 0.34
Compound (SMILES): CCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: LEVZILJLLOEFMI-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.48, ALogP 4.37, HBA 8, HBD 2, PSA 156.55, QED 0.24
Compound (SMILES): CN(CCc1ccncc1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: NAKYLXHXPSDURM-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.37, ALogP 1.67, HBA 5, HBD 0, PSA 68.73, QED 0.84
Compound (SMILES): O=P(O)(O)C(O)(CNc1ncccn1)P(=O)(O)O
InChIKey: CECBRQDYVGZTPK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant human C-terminal His6-tagged FPPS expressed in Escherichia coli BL21 using DMAPP and IPP as substrates pretreated for 15 mins followed by substrates addition and measured after 1 hr by colorimetric method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 299.12, ALogP -1.11, HBA 6, HBD 6, PSA 173.1, QED 0.37
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(-c3ccnc(Nc4ccc(OCCCCCCC(=O)NO)cc4)n3)cc2)CC1
InChIKey: LOKNLWJSFQXHSQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 561.69, ALogP 3.91, HBA 9, HBD 4, PSA 131.95, QED 0.13
Compound (SMILES): CNS(=O)(=O)c1ccc(CCCNC(=O)c2cc(Cl)ccc2OC)cc1
InChIKey: JNTDSILLIQLAPY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 396.9, ALogP 2.62, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): COc1cc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)cc(OC)c1OC
InChIKey: NEQCAQFRUOSVFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 386.84, ALogP 4.64, HBA 7, HBD 2, PSA 77.53, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc1OC
InChIKey: KRBVAHJAUKYLQU-WUXMJOGZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 507.54, ALogP 4.64, HBA 8, HBD 1, PSA 101.55, QED 0.28
Compound (SMILES): C=CC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: QRHQOHUHKQGJIY-SQWLQELKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2977 nM (pChEMBL 5.53000020980835)
Descriptors: MW 338.4, ALogP 1.15, HBA 4, HBD 3, PSA 104.73, QED 0.58
Compound (SMILES): C[N+](C)(C)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ncc(-c3ccc(Cl)s3)o1)N1CCC[C@@H]21
InChIKey: AYOZEWNCAPQIAE-ZQEOTTOMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) assessed as inhibition constant
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 464.01, ALogP 3.27, HBA 6, HBD 0, PSA 66.65, QED 0.49
Compound (SMILES): Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCCC3)CC1)cn2C
InChIKey: DFERFYXTWAORIX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.62, ALogP 5.29, HBA 5, HBD 1, PSA 91.02, QED 0.55
Compound (SMILES): COCCCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1
InChIKey: YXQDIIPJDPYZJA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 389.81, ALogP 4.14, HBA 5, HBD 1, PSA 77.24, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: AYXSYYIHAWXNMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 896.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.35, ALogP 0.33, HBA 7, HBD 3, PSA 173.86, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: SUBVMBZJBIZGAH-RWXQVLJQSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 907.08, ALogP 5.91, HBA 10, HBD 7, PSA 222.52, QED 0.05
Compound (SMILES): Nc1nc2oc3ccc(-c4ccccc4)cc3c(=O)c2cc1C(=O)O
InChIKey: LWECEBDRLGDNES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 332.31, ALogP 3.29, HBA 5, HBD 2, PSA 106.42, QED 0.55
Compound (SMILES): FC(F)(F)c1cc(Nc2nc(NCC3CC3(F)F)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIKey: JSIARFQDVBMCLB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.35, ALogP 5.18, HBA 7, HBD 2, PSA 88.51, QED 0.46
Compound (SMILES): CNC(=O)NCC1CCc2ccc3ccc(OC)nc3c21
InChIKey: VJTRREVTRHLLRD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 285.35, ALogP 2.2, HBA 3, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): CCOc1cc(/C=C2\NC(=O)NC2=O)c(Cl)cc1OC
InChIKey: LXMIMACTYHKPRZ-WTKPLQERSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.71, ALogP 1.93, HBA 4, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)cc1C
InChIKey: VKAHVKRLLVLHPN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 437.54, ALogP 3.51, HBA 4, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: UPMMAODZPJOUJM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 425.6, ALogP 3.98, HBA 5, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): O=C1CCc2cc(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIKey: UIXQJBAAWGMZKH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 447.55, ALogP 5, HBA 4, HBD 0, PSA 49.58, QED 0.5
Compound (SMILES): COc1cc2c(N3CCN(C(=O)C(C)C)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: ZHGWBGBRXLNGSK-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 484.65, ALogP 2.87, HBA 8, HBD 0, PSA 74.27, QED 0.5
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cncc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: WRRBNOCENGULOH-PHDIDXHHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 449.28, ALogP 4.07, HBA 7, HBD 2, PSA 88.51, QED 0.67
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4C#N)cn23)CC1
InChIKey: YVEOACJHZLNDIS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 500, ALogP 4.48, HBA 6, HBD 0, PSA 73.87, QED 0.39
Compound (SMILES): OCCNc1nc(Nc2cc(O)ccc2Cl)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: BSXZBINSNZUPHA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src using KVEKIGEGTYGVVYK as substrate in presence of [gamma32P]ATP by scintillation counting method
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 459.34, ALogP 4.31, HBA 8, HBD 4, PSA 108.12, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1C(C(=O)OCc2ccccc2)C1C(=O)OCC1CCCCC1
InChIKey: JUBSICROWWQZMQ-ONQSULMASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 627.78, ALogP 4.36, HBA 8, HBD 1, PSA 131.32, QED 0.22
Compound (SMILES): O=C(O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2
InChIKey: ABILEPBVJUKRID-ONEGZZNKSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay
Measurement: Kd = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 369.38, ALogP 2.08, HBA 7, HBD 3, PSA 122.16, QED 0.54
Compound (SMILES): Fc1cc(/C=C/c2ccc(-c3ccncc3)cc2)cc(-c2ccncc2)c1
InChIKey: WZUNUNKEZOGQPB-OWOJBTEDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.41, ALogP 6.12, HBA 2, HBD 0, PSA 25.78, QED 0.41
Compound (SMILES): Cc1cncc(C(=O)NCc2cccc(-c3cn4c(n3)CCC4)c2)c1
InChIKey: VDHLGRKJCUPRLS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 332.41, ALogP 3.13, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: IZEABQVXCWORIV-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.56, ALogP 5.54, HBA 8, HBD 2, PSA 156.55, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NO
InChIKey: RTMAXSBQQUOJCK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human GST-tagged IDO1 (1 to 404 residues) using D-Tryptophan as substrate
Measurement: IC50 = 139.8 nM (pChEMBL 6.849999904632568)
Descriptors: MW 530.36, ALogP 2.59, HBA 9, HBD 6, PSA 174, QED 0.06
Compound (SMILES): C#CCCCCOc1ccc(/C=C/C(=O)c2cc(C)ccc2O)cc1
InChIKey: QQUQWLYZYNPZED-GXDHUFHOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 4.78, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn(CCF)nn5)CC4)cccc3[nH]2)cc1
InChIKey: BGUUVUUXRHUBRU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.59, ALogP 4.41, HBA 6, HBD 1, PSA 65.87, QED 0.46
Compound (SMILES): COc1ccc(-n2c(C(=O)c3sc(Nc4ccccc4)nc3C)cnc2N)cc1
InChIKey: XIJBZUAPZQCRSL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 405.48, ALogP 4.2, HBA 8, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: UWAJRQKCRVYQAX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 611.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 362.81, ALogP 2.77, HBA 4, HBD 3, PSA 89.87, QED 0.76
Compound (SMILES): N#Cc1cccc(CNC2=NN=C(c3ccc4[nH]c(=O)[nH]c4c3)CS2)c1
InChIKey: OFXKBOCPVLEEQO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 362.42, ALogP 2.32, HBA 6, HBD 3, PSA 109.19, QED 0.66
Compound (SMILES): O=c1cc(Cc2ccc(-c3ccc(F)cc3F)cc2)[nH]c(=O)n1O
InChIKey: NVNBHSJLPJJBKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.29, ALogP 2.31, HBA 4, HBD 2, PSA 75.09, QED 0.72
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2cccnc2c1O
InChIKey: LAZSBIFVGZNGPN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Ellman's assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 472.63, ALogP 3.82, HBA 5, HBD 1, PSA 59.91, QED 0.57
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: DAHFRCCKERJNGP-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 CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.53, ALogP 4.11, HBA 8, HBD 0, PSA 106.13, QED 0.16
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc5c(S(N)(=O)=O)cccc45)cnn3c2)cc1
InChIKey: BKJSJLXWFRXVNO-KDURUIRLSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 512.64, ALogP 4.05, HBA 7, HBD 2, PSA 105.62, QED 0.38
Compound (SMILES): O=S(=O)(C1CC1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: YOVZXVZCWDBNQM-XBTDCMMSSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 607.56, ALogP 4.29, HBA 8, HBD 0, PSA 86.13, QED 0.36
Compound (SMILES): C=C1C[C@H]2c3c(cc(CCCCC)cc3OS(=O)(=O)c3ccc(C)cc3)OC(C)(C)[C@@H]2CC1OO
InChIKey: SSTGRNSQXXIYRX-YOQGVNIDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 500.66, ALogP 6.57, HBA 6, HBD 1, PSA 82.06, QED 0.15
Compound (SMILES): CCOc1ccc(-c2cc(C3CC(C)(C)OC(C)(C)C3)nn2-c2ccccc2OC)cn1
InChIKey: INYZUZHSHNWUOZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by fluorescence based FDSS assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.57, ALogP 5.79, HBA 6, HBD 0, PSA 58.4, QED 0.49
Compound (SMILES): Cc1cn(CCCCCCCCOc2ccc3ccc(=O)oc3c2)cn1
InChIKey: CCMJYSXYMGGMBG-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase II (SINGLE PROTEIN), Streptococcus agalactiae serotype V (strain ATCC BAA-611 / 2603 V/R)
UniProt: Q8E1K8
Assay: Inhibition of Streptococcus agalactiae WB1445 FabK in presence of t-O-NAC and NADH up to 1 min by spectrophotometric analysis
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 354.45, ALogP 4.72, HBA 5, HBD 0, PSA 57.26, QED 0.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccccc2)n1
InChIKey: BSKILDRWLGURMA-VFHOHQAYSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.67, ALogP 2.31, HBA 7, HBD 3, PSA 141.59, QED 0.33
Compound (SMILES): Cc1nc(C)c(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)s1
InChIKey: FECLFIYAAPBRJM-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 434.54, ALogP 1.65, HBA 8, HBD 1, PSA 103.06, QED 0.66
Compound (SMILES): CCCCOc1cc(F)ccc1-c1c(-c2cc(-c3nn[nH]n3)ccn2)ncn1C
InChIKey: HWLLTDBRLRZLGC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.43, ALogP 3.65, HBA 7, HBD 1, PSA 94.4, QED 0.48
Compound (SMILES): CC(C)CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: NRFIUPNLKUVBHD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 487.05, ALogP 6.01, HBA 4, HBD 0, PSA 40.85, QED 0.33
Compound (SMILES): COc1ccc2c3c(ccc2c1)OCN(c1nc(-c2ccc(F)cc2)cs1)C3
InChIKey: WQIGYQSUSNXXAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)16 as template/primer preincubated for 5 to 10 mins followed by template/primer addition and measured after 16 hrs by colorimetric assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 392.45, ALogP 5.47, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc(SC)nc2N2CCOCC2)cc1OC
InChIKey: NULJNWINBNQZPW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.52, ALogP 2.02, HBA 8, HBD 1, PSA 85.81, QED 0.51
Compound (SMILES): C[C@H](CC(=O)O)CC(=O)c1c(CCCCCCc2ccccc2)n(C)c2ccc(Cl)cc12
InChIKey: LSXCAWRVGLPZEY-IBGZPJMESA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 454.01, ALogP 6.86, HBA 3, HBD 1, PSA 59.3, QED 0.24
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12
InChIKey: SWCDVWZUGYTBHV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 156.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 911.02, ALogP 9.6, HBA 13, HBD 0, PSA 140.52, QED 0.06
Compound (SMILES): O=C(CCc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N1CCOCC1
InChIKey: GAYHIFKOBRDOCL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.4, ALogP 3.01, HBA 6, HBD 3, PSA 103.37, QED 0.6
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c1
InChIKey: HOGFFLASPOIURT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 567.09, ALogP 6.05, HBA 6, HBD 0, PSA 59.31, QED 0.23
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(Nc2ccccc2F)C1
InChIKey: BVRGMGRRSKEGIE-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.37, ALogP 2.04, HBA 5, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): O=C(c1ccnnc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: AQJHOFSVSKTUQJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 509.01, ALogP 5.07, HBA 6, HBD 0, PSA 66.63, QED 0.33
Compound (SMILES): C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@@H]2[C@]34C1
InChIKey: BCZFSDNVXODRAJ-WZYWGQKZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.38, ALogP 2.87, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(-c2nnc(Cc3ccc(C(F)(F)F)cc3)[nH]2)cc1
InChIKey: ZICNGTHTROYZIB-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 465.48, ALogP 4.34, HBA 6, HBD 2, PSA 100.63, QED 0.44
Compound (SMILES): CC(C)CC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIKey: HLEQYMYKLIYQRC-GFRRLMGDSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of rat liver ACLY
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.61, ALogP 2.95, HBA 9, HBD 3, PSA 157.33, QED 0.18
Compound (SMILES): c1coc(-c2nc3ccc(-c4cc5ccccc5s4)cc3nc2-c2ccco2)c1
InChIKey: DSMFMRCMUOEFDM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.46, ALogP 7.03, HBA 5, HBD 0, PSA 52.06, QED 0.32
Compound (SMILES): Oc1ccc(Oc2cccc(Cl)c2)cc1
InChIKey: HINVSEIUDPOQIP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
Measurement: IC50 = 320000 nM (pChEMBL 3.5)
Descriptors: MW 220.66, ALogP 3.84, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2Br)[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1ccccc1Br
InChIKey: LZAAEAPNMLXUHE-YEGVEROJSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 612.36, ALogP 7.68, HBA 3, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccccn4)cn3c2CN2CCOCC2)cc1
InChIKey: KSWKOYXMJQOHCJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.9, ALogP 4.55, HBA 5, HBD 0, PSA 42.66, QED 0.5
Compound (SMILES): CSc1cccc(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)c1
InChIKey: ATZDENJYNKEIBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 353.43, ALogP 2.41, HBA 5, HBD 4, PSA 121.52, QED 0.5
Compound (SMILES): CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1
InChIKey: IPESYYFOXATSFJ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497.62, ALogP 5.02, HBA 6, HBD 1, PSA 93.59, QED 0.37
Compound (SMILES): CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1=O
InChIKey: BUMNZRXLKXQECY-RUDMXATFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Cy5-labeled double-strand DNA probe binding to STAT3 (unknown origin) expressed in H1299 cell lysates assessed as decrease in DNA binding activity incubated for 10 mins followed by Cy5-labeled double-strand DNA probe addition by microscale thermophoresis assay
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 378.65, ALogP 4.4, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](N)C3)ncnn12
InChIKey: FMYGEDOSAKMUNF-HNNXBMFYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 442.45, ALogP 3.06, HBA 8, HBD 1, PSA 90.16, QED 0.52
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(Nc2ccccc2)C1
InChIKey: ANZIOQIZPFPQNT-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.38, ALogP 1.9, HBA 5, HBD 1, PSA 67.87, QED 0.93
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: QVABANWNMXGOAK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 375.52, ALogP 4.13, HBA 2, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): CCCN(C(=O)Nc1cccc(C(=O)O)c1)C1CCc2nc(NC(=O)Nc3cccc(C(=O)O)c3)sc2C1
InChIKey: PDFDNMUSMQEBNF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human His-tagged GSK3beta expressed in baculovirus expression system using ser/thr-9 peptide as substrate measured after 1 hr by Z'-Lyte assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 537.6, ALogP 4.98, HBA 6, HBD 5, PSA 160.96, QED 0.27
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3cc(Cl)ccc3O2)cc1
InChIKey: VUZHREAUSMLNGS-YJBOKZPZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.83, ALogP 4.14, HBA 4, HBD 1, PSA 64.99, QED 0.76
Compound (SMILES): CN(CC(=O)N(C)C)Cc1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn12
InChIKey: NCUQUIFCORSMEN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.96, ALogP 4.84, HBA 4, HBD 0, PSA 40.85, QED 0.44
Compound (SMILES): CCCCCCCCC(O)CCC(=O)[O-].[Na+]
InChIKey: ULCNFGLCDDEAFO-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human GPR84 expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting method
Measurement: EC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): Cc1nccn1CCCCCCCCCCOc1ccc2ccc(=O)oc2c1
InChIKey: SFZCXRWZTSZMOO-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase II (SINGLE PROTEIN), Streptococcus agalactiae serotype V (strain ATCC BAA-611 / 2603 V/R)
UniProt: Q8E1K8
Assay: Inhibition of Streptococcus agalactiae WB1445 FabK in presence of t-O-NAC and NADH up to 1 min by spectrophotometric analysis
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 382.5, ALogP 5.5, HBA 5, HBD 0, PSA 57.26, QED 0.31
Compound (SMILES): CC(C)(C(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)N1CCCS1(=O)=O
InChIKey: YETCOILBWDXGLZ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 408.47, ALogP 3.25, HBA 4, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): Cc1cccc(-c2ncnc3c2cnn3CCN2CCCCC2)c1
InChIKey: NBKOYEABDKMIEX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 321.43, ALogP 3.29, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): COCCCOc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C
InChIKey: NJQKSGBLQCLGIU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 551.55, ALogP 4.88, HBA 8, HBD 2, PSA 116.08, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC#N)Cc2ccco2)cc1
InChIKey: RVEAACFRGASVDN-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 21230 nM (pChEMBL 4.670000076293945)
Descriptors: MW 320.37, ALogP 2.39, HBA 5, HBD 0, PSA 83.54, QED 0.78
Compound (SMILES): CC[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1C)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: HPNRWJWDBGDIDJ-HSZRJFAPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 652.68, ALogP 7.07, HBA 4, HBD 1, PSA 94.99, QED 0.14
Compound (SMILES): O=c1ccc2c(C(CO)NCCc3ccc(O)cc3)ccc(O)c2[nH]1
InChIKey: NDRIGQZTNSODTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 340.38, ALogP 1.8, HBA 5, HBD 5, PSA 105.58, QED 0.47
Compound (SMILES): CCCCCCc1ccc(-c2nc3cc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]4Cc5cn(nn5)CCO[C@@H]5C[C@@H]6OB(O[C@@H]6C5)[C@H](C)NC4=O)[C@@H](C)O)ccc3[nH]2)cc1
InChIKey: KRRIUKUPFQEYPY-FVAICPFDSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate addition measured after 2 hrs by FRET based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 925.9
Compound (SMILES): CCn1c(=O)c(C)nc2cc(C(=O)NC(c3ccc(OC)cc3)c3nccn3C)ccc21
InChIKey: YZECMQLFXUINGQ-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 2.99, HBA 7, HBD 1, PSA 91.04, QED 0.51
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(OC(F)(F)F)c2)n1)C1CC1
InChIKey: RTLORKKPLAXBLK-VXGBXAGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 407.44, ALogP 4.86, HBA 6, HBD 2, PSA 71.96, QED 0.65
Compound (SMILES): CCCCC(=N)NCCc1ccc2c(c1)C1C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C1N2
InChIKey: NAEJQOQXZGLLLS-UZUVYGGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 542.72, ALogP 4.44, HBA 6, HBD 5, PSA 100.84, QED 0.25
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1
InChIKey: PRXXYMVLYKJITB-IZZDOVSWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 447.52, ALogP 3.36, HBA 7, HBD 2, PSA 112.01, QED 0.35
Compound (SMILES): Cc1ccc(/C(=N\O)n2cc(I)c(=O)[nH]c2=O)cc1
InChIKey: VPJLRDDJBSPHIX-XNTDXEJSSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.13, ALogP 1.13, HBA 5, HBD 2, PSA 87.45, QED 0.26
Compound (SMILES): CCNC1=NC(C(F)(F)F)C(S(=O)(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)S1
InChIKey: DBUACKSDVHYFNR-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 450.43, ALogP 3.2, HBA 6, HBD 2, PSA 78.76, QED 0.69
Compound (SMILES): O=C(NC1CCCCC1)c1cc(Oc2ccc(/C=C/c3ccncc3)cc2)ccn1
InChIKey: CVUIPXRERPEUAQ-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (789 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu,Tyr) as substrate measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 399.49, ALogP 5.5, HBA 4, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: HQFDVEZTZCFDQL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.58, ALogP 3.86, HBA 6, HBD 1, PSA 75.94, QED 0.79
Compound (SMILES): COc1cccc(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)c1F
InChIKey: TXLXRFMNSKJPLV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 350.36, ALogP 2.93, HBA 6, HBD 1, PSA 81.51, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2ccc3c(c2)OCO3)c(O)c([N+](=O)[O-])c1
InChIKey: ORVNHJJKEJHGBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.34, ALogP 1.32, HBA 8, HBD 4, PSA 183.12, QED 0.34