lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(O)c2c(O)c3ccccc3c(O)c12
InChIKey: BKNBVEKCHVXGPH-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.23, ALogP 2.82, HBA 4, HBD 4, PSA 80.92, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)N2CCc3c(cnn3-c3cccc(F)c3)C2)CC1
InChIKey: XVJZIFSZAQCXKF-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 443.52, ALogP 3.48, HBA 5, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)C2)CC1
InChIKey: HLOASMXRJBZZAG-IYBDPMFKSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 440.94, ALogP 2.91, HBA 7, HBD 2, PSA 100.51, QED 0.65
Compound (SMILES): CC(C)CCc1cc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)ccc1F
InChIKey: CLPRMBORELNQFX-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 385.39, ALogP 4.18, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(C#CCN)ccc2N2CCN(C)CC2)c1Cl
InChIKey: WNDVATIEYUOHIZ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 443.8 nM (pChEMBL 6.349999904632568)
Descriptors: MW 429.93, ALogP 2.68, HBA 5, HBD 3, PSA 87.62, QED 0.52
Compound (SMILES): CSc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PZHHLVFWYKDPSX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.45, ALogP 4.45, HBA 4, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): CN(C(=O)c1ccc(N(CCCN2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XEACBHPVJFFRBP-NDEPHWFRSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured every 3 mins for 1 hr by flourescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 567.68, ALogP 4.27, HBA 5, HBD 1, PSA 98.23, QED 0.35
Compound (SMILES): C#CCNC1CCc2c(SCCc3ccc(Cl)c(Cl)c3)cccc21
InChIKey: UTPWEGFUFOMKAR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 376.35, ALogP 5.54, HBA 2, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2cccc(F)c2)cc1F
InChIKey: STLXKHSOJIDINK-APWZRJJASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 563.5, ALogP 5.24, HBA 5, HBD 1, PSA 71.53, QED 0.31
Compound (SMILES): CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1nc(C(C)(C)C#N)ccc1F
InChIKey: MQKLRBJREIZKEM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.58, ALogP 4.06, HBA 9, HBD 2, PSA 113.45, QED 0.42
Compound (SMILES): CCCC[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC)c1
InChIKey: ADCBLHBEUZSYCC-CYBMUJFWSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 303.36, ALogP 2.81, HBA 5, HBD 2, PSA 90.38, QED 0.82
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3ccc(-c4ccc5ncccc5c4)cn23)cc1
InChIKey: AAYFHKFUAWLHMY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.46, ALogP 4.49, HBA 5, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ALEALKZBRLEOJZ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate incubated for 30 mins in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478, ALogP 5.11, HBA 7, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): CCCCCCCCNNC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: LBFTUCXZOZGCQT-PWRODBHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
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 and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.61, ALogP 3.01, HBA 5, HBD 5, PSA 128.79, QED 0.19
Compound (SMILES): O=C(/C=C/c1cc2ccccc2[nH]1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: WYMLEIQVIDRSKO-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 370.41, ALogP 3.48, HBA 4, HBD 2, PSA 79.78, QED 0.54
Compound (SMILES): Cn1cc(-c2cnccc2Oc2ccc(NC(=O)c3cc4c(n(-c5ccc(F)cc5)c3=O)CCCC4=O)cc2)cn1
InChIKey: VOWHQCVOEPJKKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 549.56, ALogP 5.34, HBA 8, HBD 1, PSA 108.11, QED 0.31
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)N2CCN(C)CC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: NQFNQPADWFQNED-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 561.15, ALogP 6.1, HBA 6, HBD 0, PSA 58.44, QED 0.29
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)CC2
InChIKey: MAKALCNZAUINGU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 498.59, ALogP 2.64, HBA 10, HBD 2, PSA 104.34, QED 0.39
Compound (SMILES): CC(C)OC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC(C)C
InChIKey: BHSQJGIHRTYLNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 105.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 358.42, ALogP 1.02, HBA 7, HBD 2, PSA 124.79, QED 0.55
Compound (SMILES): CCOP(=O)(/C=C/[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: NICUQVPQDBOIPE-SRPFOAAGSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 869.99, ALogP 7.67, HBA 12, HBD 3, PSA 178.21, QED 0.09
Compound (SMILES): Cc1cc(F)ccc1-c1cc2c(cn1)ncn2-c1ccc2c(cnn2C)c1
InChIKey: GCFZEXGDZMEPIW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 357.39, ALogP 4.42, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): O=C(N[C@H]1CCOC1=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: KYUNSADSRXNLFT-FQEVSTJZSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 467.45, ALogP 3.83, HBA 5, HBD 1, PSA 71.53, QED 0.46
Compound (SMILES): COc1ccc(Cl)c(S(=O)(=O)Nc2cccc(Nc3nc4ccccc4n4cnnc34)c2)c1
InChIKey: QGTSHUBOQTYNQA-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.94, ALogP 4.48, HBA 8, HBD 2, PSA 110.51, QED 0.37
Compound (SMILES): O=S(=O)(c1cc(F)ccc1F)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: CRUVHVLFKRNNFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.46, ALogP 3.11, HBA 6, HBD 1, PSA 67.23, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)CN([C@H](C)CCc1ccc(Cl)c(Cl)c1)C2
InChIKey: QOXCLDKXSCBOOF-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not induce neuronal or glial toxicity with acute or chronic dosing in vitro. The sigma-2 receptor antagonists eliminate or reduce Abeta oligomer-induced changes in membrane trafficking. No significant effect of compounds on membrane trafficking occurs when dosed without oligomers. There is no toxicity relative to neuron number, glial number, nuclear size, nuclear morphology, neurite length, cytoskeletal morphology when tested up to 10 times the EC50 concentration for three days. See, e.g., WO2013/029060, Table 12, which is incorporated herein by reference.In vitro toxicity for Test Compounds is tested in a number of standard assays. Preferrably, testing in vitro tox studies reveals there is no genotoxicity at 10 μM (AMES, micronucleus, bacterial cytotox); HepG2 toxicity at 100-fold above affinity at sigma-2 receptor, in HepG2 tumor cell line; inhibition of CYP 450 enzymes 2D6, 3A4, and 2C19 at 10 μM; and hERG inhibition.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 380.32, ALogP 5.35, HBA 3, HBD 0, PSA 21.7, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(C)(C)CC4=O)cc2)cc1
InChIKey: KBENNVYLBBNWFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 409.51, ALogP 4.14, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)o2)c(OC)c1
InChIKey: LQMCNVWBTQHREV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 423.47, ALogP 4.18, HBA 6, HBD 0, PSA 70.37, QED 0.59
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccccc1
InChIKey: IEUNLLQUIVRACN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 368.44, ALogP 1.13, HBA 5, HBD 2, PSA 123.4, QED 0.82
Compound (SMILES): CC1(C)CN(c2cc(C(F)(F)F)cc3cncn23)CC[C@]12NC(=O)NC2=O
InChIKey: UBMTZODMRPHSBC-MRXNPFEDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in mouse Panc02 cells assessed as reduction in NFK level incubated for 48 hrs by RFMS analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 381.36, ALogP 2.17, HBA 5, HBD 2, PSA 78.74, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cc3c(cc2O)OCO3)c2ccc(F)cc2Cl)C1
InChIKey: BJRYQAKNTUXDEV-CKAQCJTGSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 464.92, ALogP 4.6, HBA 6, HBD 2, PSA 80.26, QED 0.69
Compound (SMILES): O=C(OC1CC1)N1CCCc2nc(C3(c4nc5ncc(C(F)(F)F)cc5[nH]4)CCC3)ccc21
InChIKey: SDPNLLDCFIMUKA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma induced human HeLa cells measured after 48 hrs by fluorescence assay
Measurement: IC50 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 457.46, ALogP 4.89, HBA 5, HBD 1, PSA 84, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cccc(Cl)c2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: CVTISFUIJNOONP-OAQYLSRUSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.94, ALogP 4.1, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): CN(C)[C@@H]1CCN(CCCOc2ccc(-c3nc4ccc(OCCCN5CC[C@@H](N(C)C)C5)cc4o3)cc2)C1
InChIKey: BCEDOFGUEOFHMO-CLJLJLNGSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 535.73, ALogP 4.3, HBA 8, HBD 0, PSA 57.45, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C(CCCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: IEYQINPEMQKRDC-SNQNYYIKSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1665.93
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc2c(c1)ncn2CCN1CCOCC1
InChIKey: SRFDCZYNUJFSTL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 10 mins followed by tripeptide substrate addition and measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 441.54, ALogP 3.87, HBA 6, HBD 2, PSA 85.41, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: VKFZHZWJYKJRRR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 403.49, ALogP 4.42, HBA 4, HBD 4, PSA 109.14, QED 0.51
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: OAYDRDKEWGPURF-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 591, ALogP 4.63, HBA 7, HBD 6, PSA 175.36, QED 0.11
Compound (SMILES): CNC1CN(c2ccn3c(-c4cc(NCc5ccc(-c6cnn(C)c6)cc5)ncn4)cnc3c2)C1
InChIKey: JARCJAZGKKSDOF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST-tagged human recombinant C-KIT V654A mutant (544 to end residues) using GGMEDIYEFMGGKKK as substrate measured after 40 mins in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.57, ALogP 3.21, HBA 9, HBD 2, PSA 88.2, QED 0.38
Compound (SMILES): CCc1cccc(Nc2nc(Nc3ccccc3)ncc2Cl)c1
InChIKey: NCFCOASMBVDFOB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 324.82, ALogP 5.18, HBA 4, HBD 2, PSA 49.84, QED 0.68
Compound (SMILES): Cn1cc2cc(-c3ccc(N[C@H]4C[C@@H]5CN(CC6CCOCC6)C[C@@H]5C4)nn3)ccc2n1
InChIKey: YGZMGSNKRRWPDT-XVAYZXCPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic receptor M4 expressed in CHO cell membranes incubated for 3 hrs by radiometric scintillation counting analysis
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 432.57, ALogP 3.58, HBA 7, HBD 1, PSA 68.1, QED 0.66
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: VSGLZVWDSYUIQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.46, ALogP 2.67, HBA 5, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): COC(=O)Cc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1
InChIKey: HYHDOPHMVNVCJY-XNTDXEJSSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 367.43, ALogP 4.03, HBA 5, HBD 1, PSA 76.49, QED 0.67
Compound (SMILES): CNc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4cc(Br)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIKey: HUYMCCJYCOLZGR-MBHBNJSUSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 525.41, ALogP 3.01, HBA 9, HBD 4, PSA 131.34, QED 0.32
Compound (SMILES): Cn1cc(-c2cc(C(=O)NC3CC3)cc(Cc3ccccc3)n2)nn1
InChIKey: NUQGANYMFKALLD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.4, ALogP 2.36, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): Cc1cc(C)cc(COC(=O)N2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)c1
InChIKey: IYECASUEGHSUDT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 530.58, ALogP 4.65, HBA 8, HBD 3, PSA 123.68, QED 0.34
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(-c4cnc5ccc(-c6cc(F)ccc6F)cn45)ccnc3c2)cn1
InChIKey: MPNFOPVBSVHOOE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 12.74 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.55, ALogP 5.92, HBA 6, HBD 0, PSA 51.25, QED 0.29
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2cccc(F)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XGJLMWLTGNYFPU-BWBFMJMBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 525.32, ALogP -0.7, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): O=C(O)c1ccc(-c2ncnc3sccc23)cc1C1CCCC1
InChIKey: BPARVJYVENJOLF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 324.4, ALogP 4.71, HBA 4, HBD 1, PSA 63.08, QED 0.76
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4cc(F)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: RQSZWXLQUXSPHI-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 419.48, ALogP 4.81, HBA 4, HBD 2, PSA 70.83, QED 0.5
Compound (SMILES): Cn1ncc2ccc(-c3cnccc3/C=C/C(=O)N3CCOCC3)cc21
InChIKey: MMLXCPDWXAUAJI-SNAWJCMRSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 853.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 348.41, ALogP 2.51, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
InChIKey: CSMXHUSKKQPEIK-SSEXGKCCSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 540.67, ALogP 3.51, HBA 10, HBD 2, PSA 104.34, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(CN2CC3(CCN(C(=O)OC(C)(C)C)C3)CC2=O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: TVDBJXQTBITDMH-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in HBV infected in human HepDES19 cells assessed as inhibition of viral replication incubated for 3 days by strand preferential qPCR analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 662.58, ALogP 4.81, HBA 9, HBD 1, PSA 113.43, QED 0.44
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N)nccn23)n1
InChIKey: PXRMQQANTCUKMP-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1 epsilon expressed in baculovirus infected Sf9 cells using RRKHAAIGSpAYSITA as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.32, ALogP 2.16, HBA 7, HBD 2, PSA 108.01, QED 0.59
Compound (SMILES): O=S1(=O)N=C(Nc2cc(Br)cc(Br)c2)c2ccccc21
InChIKey: NYIUNIQAWCQVNX-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha (unknown origin) expressed in 786-O cells measured after 24 hrs by HRE based luciferase reporter gene assay
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 416.09, ALogP 3.77, HBA 3, HBD 1, PSA 58.53, QED 0.77
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(C)C)NC1=O
InChIKey: QBQOXDVKXCHQJE-WIJQONFCSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1550.89
Compound (SMILES): Nc1nccc2c(Br)cc3cc(C(=O)[O-])ccc3c12.[Na+]
InChIKey: QHEXEOIKPFUFSE-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 317.14, ALogP 3.43, HBA 3, HBD 2, PSA 76.21, QED 0.67
Compound (SMILES): CC(C)C(C(=O)Nc1nccs1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: KACPXLOEGJNMLQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 421.5, ALogP 5.17, HBA 4, HBD 2, PSA 74.85, QED 0.47
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2c1
InChIKey: UHAMREUUTPXOJY-WIRXAFICSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 471.49, ALogP 1.98, HBA 9, HBD 2, PSA 104.19, QED 0.54
Compound (SMILES): CC(=O)NCCNCc1cnc(C(=O)N2CCc3c(-c4ccc5ocnc5c4)cccc32)s1
InChIKey: FFNUWSKEDYZMMO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 461.55, ALogP 3.38, HBA 7, HBD 2, PSA 100.36, QED 0.41
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4cccc(OC)c4Cl)c(C)nc32)cs1
InChIKey: QFMZNDDXNKIBNE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.92, ALogP 4.56, HBA 7, HBD 2, PSA 81.07, QED 0.49
Compound (SMILES): Fc1cccc(Nc2nc(Nc3ccccc3)ncc2Cl)c1
InChIKey: ACEFVIQXQQCZCR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 314.75, ALogP 4.76, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): CCCC(=O)/C=C/c1cccc(O)c1O
InChIKey: JHOZWDWPIUCUSN-BQYQJAHWSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 206.24, ALogP 2.48, HBA 3, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): COc1cc(C#N)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: HSUZXMWZIRSORF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 424.53, ALogP 3.89, HBA 7, HBD 0, PSA 97.87, QED 0.63
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)n1ccc2c(Cl)ccnc21
InChIKey: RHFMBXSVQZLTHQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 335.77, ALogP 2.64, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): Cc1cc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(CN)cc2)ccc1-c1ccoc1
InChIKey: ZHCXRHXJCSROME-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 454.57, ALogP 5.22, HBA 6, HBD 2, PSA 86.2, QED 0.4
Compound (SMILES): O=C(O)[C@H]1NCCO[C@H]1CCCB(O)O
InChIKey: QNTPNOYKUYLUHM-BQBZGAKWSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 217.03
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(C)cc3)cccc21
InChIKey: BLYUUGHPSHYQAW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 307.46, ALogP 4.5, HBA 2, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(OC)cc32)cs1
InChIKey: TYFREKXWJOQZSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.9, ALogP 4.85, HBA 6, HBD 2, PSA 68.18, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: HKRKJLFTSWKQMN-FKRLEHQTSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1128.31
Compound (SMILES): CN(c1cnn(C)c1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: JCTREINTRHPOKL-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.41, ALogP 2.31, HBA 9, HBD 1, PSA 85.4, QED 0.56
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)[C@H]1CCC[C@H](N)C1)C(=O)NCC(=O)Nc1ccc(CN2CCOCC2)cc1
InChIKey: RYUYXTFNRDGZEJ-YCRUBAMESA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 970.19, ALogP 3.54, HBA 10, HBD 11, PSA 281.91, QED 0.03
Compound (SMILES): CCCC(c1nc2ccccc2c(=O)n1C)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: XRSOKSUFAHQOBB-VMZNBEPHSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 328.46, ALogP 2.46, HBA 5, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): Cc1nc2c(C(C)c3ccc(C(F)(F)F)cc3)n[nH]c2c(=O)[nH]1
InChIKey: VGEZNJXGAIKFKY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 322.29, ALogP 3.13, HBA 3, HBD 2, PSA 74.43, QED 0.76
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2cccc(Cl)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: DWXJSMNTIXJBTG-BWBFMJMBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 541.77, ALogP -0.18, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): CC(=O)N1CCN(c2cc(N3CCC(C)CC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: ONEUSTMWWNNONL-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.42, ALogP 2.64, HBA 5, HBD 0, PSA 69.93, QED 0.61
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4Cl)CC3)noc2c1
InChIKey: LJDQVOLRQLNUCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 488, ALogP 5.1, HBA 6, HBD 0, PSA 50.97, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3ccc(F)cc3)CCS2(=O)=O)cc1
InChIKey: WZOFVGBBJCYAIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 427.52, ALogP 1.12, HBA 5, HBD 1, PSA 100.78, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)cc1
InChIKey: AOOJOWOVFBKLBK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 548.75, ALogP 5.14, HBA 5, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): O=C(NCCF)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: PZXILGLMBKRQBP-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 429.42, ALogP 4.48, HBA 3, HBD 1, PSA 45.23, QED 0.46
Compound (SMILES): CC1(C)[C@@H](C(N)=O)C[C@H]1Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N
InChIKey: NLJJDZMBYLCWHR-GDBMZVCRSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 418.42, ALogP 3.29, HBA 6, HBD 3, PSA 116.72, QED 0.66
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3occc3c2)cnc1Cl)c1ccccc1
InChIKey: LUQSMIAOAMKENL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.51
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3ccccc3C2)cc1
InChIKey: NKUHCSUQMCHVMU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.37, ALogP 2.75, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)cs2)C[C@@H]1O
InChIKey: PKHLGIWBWMPLAR-SUMDDJOVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 523.04, ALogP 2.78, HBA 9, HBD 3, PSA 144.5, QED 0.36
Compound (SMILES): COc1ccc2cc(/C=N/n3c(=S)[nH]nc(Cc4ccccc4)c3=O)c(O)nc2c1
InChIKey: NVJQOGNFLNQVIF-WSDLNYQXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 419.47, ALogP 3.04, HBA 8, HBD 2, PSA 105.39, QED 0.38
Compound (SMILES): COc1cc(C(=O)O)ccc1OC[C@H](C)COc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: YZGJUTIJDQPRPK-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 444.52, ALogP 5.12, HBA 6, HBD 2, PSA 102.29, QED 0.49
Compound (SMILES): COC(=O)c1cn(C)c2ccc(-c3ccoc3)cc12
InChIKey: CBDQVJYGAFPKHZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.27, ALogP 3.22, HBA 4, HBD 0, PSA 44.37, QED 0.66
Compound (SMILES): CC(CCc1ccc(Cl)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: RWJJNMSFRCNLFI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 386.88, ALogP 3.53, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC#N)c2)o1
InChIKey: FWKNAFWXOMRAMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.42, ALogP 4.58, HBA 6, HBD 1, PSA 88.36, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3[nH]c(C(=O)NCC4CCNCC4)cc3c2)cc1
InChIKey: WWJASKFHFIAYKO-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 389.54, ALogP 4.86, HBA 2, HBD 3, PSA 56.92, QED 0.6
Compound (SMILES): CC(C)(C)NC(=S)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIKey: LMAUICIGWPTPHO-IWPPFLRJSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.56, ALogP 2.94, HBA 6, HBD 3, PSA 78.88, QED 0.64
Compound (SMILES): COc1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)cc1
InChIKey: ZKCNVLMPNWKJDG-RBUKOAKNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 320.4, ALogP 2.92, HBA 5, HBD 1, PSA 51.97, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(CN2CC(=O)N(Cc3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: QPNDQYONEHSWAJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 395.46, ALogP 3.07, HBA 4, HBD 2, PSA 89.95, QED 0.46
Compound (SMILES): C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)CCCC(C)C(=O)O
InChIKey: VVABIMZPPYOGNI-SWHATTSASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.61, ALogP 7.13, HBA 3, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): Cc1ccc(-n2ncc3c2C=C2CCC[C@H](C(C)(C)O)[C@@]2(C)C3)cc1
InChIKey: WMLSVZWELNQIFO-IRLDBZIGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 336.48, ALogP 4.7, HBA 3, HBD 1, PSA 38.05, QED 0.86
Compound (SMILES): Cn1ccnc1CNc1ccc(Cl)cc1OCCC(F)(F)F
InChIKey: ACWJOIPBDCZNCU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.74, ALogP 4.02, HBA 4, HBD 1, PSA 39.08, QED 0.87
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC(F)F)C1
InChIKey: TWRKYDNIAJQCRU-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 432.48, ALogP 2.71, HBA 8, HBD 1, PSA 93.76, QED 0.62
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(Cl)c(Cl)c1
InChIKey: GHPBECDJKSNKHX-NBVRZTHBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 319.23, ALogP 3.49, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: SQQSGKXSYPFMGQ-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 553.64, ALogP 5.99, HBA 6, HBD 2, PSA 103.87, QED 0.29