lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc3cn(C)nc3c2=O)C2(CCCC2)C1
InChIKey: QFWWITNJFFYAQS-ICCFGIFFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.63, ALogP 3.26, HBA 7, HBD 1, PSA 93.25, QED 0.73
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3ccc(OCC(=O)NCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc(C(F)(F)F)c12
InChIKey: CJKNPIHDXOYEKP-UHFFFAOYSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Inhibition of recombinant FOXM1-DBD (unknown origin) binding to DNA measured after 30 mins by biochemical EMSA assay
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 817.78, ALogP 5.35, HBA 11, HBD 5, PSA 201.92, QED 0.06
Compound (SMILES): Cn1cnc(CNC(=O)C2(F)CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)c1
InChIKey: HKOODYBWLLHJMX-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 456.44, ALogP 4.89, HBA 3, HBD 2, PSA 62.71, QED 0.42
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1ccccc1O
InChIKey: PWBFOZFQIQJACN-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 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 393.53, ALogP 3.49, HBA 4, HBD 1, PSA 47.02, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc(-c3ncco3)cc1)C2
InChIKey: RQAQIDGKOJHFMK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 467.53, ALogP 3.27, HBA 7, HBD 0, PSA 110.44, QED 0.44
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: DQJURJAJADARGT-GSDHBNRESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 686.05, ALogP 5.44, HBA 5, HBD 3, PSA 113.6, QED 0.21
Compound (SMILES): O=C(C(O)CC1CCCCC1)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1
InChIKey: SOOCMJJNMBHZPK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.55, ALogP 2.73, HBA 6, HBD 2, PSA 95.66, QED 0.7
Compound (SMILES): CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2Cl)nc1
InChIKey: DJQPUQJGHPNZMA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.01, ALogP 3.28, HBA 6, HBD 3, PSA 117.26, QED 0.39
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: YUADRWUKNVJLIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 406.43, ALogP 4.74, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): C[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCCCCC4)cc3)cc2)CCCCCC1.[I-].[I-]
InChIKey: UQXCKEMPNQWUPM-UHFFFAOYSA-L
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Binding affinity towards FOXM1 (unknown origin) measured by FRET assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 725.16, ALogP 11.86, HBA 2, HBD 0, PSA 18.46, QED 0.11
Compound (SMILES): O=C1Cc2cc(NC(=O)c3ccc([N+](=O)[O-])o3)ccc2N1
InChIKey: QOCJPDIQGNIEQI-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 287.23, ALogP 1.93, HBA 5, HBD 2, PSA 114.48, QED 0.66
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(CC2CCOCC2)O3)cc1
InChIKey: YZGQXCINGJGXJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 485.65, ALogP 5.25, HBA 5, HBD 0, PSA 72.91, QED 0.51
Compound (SMILES): O=C(c1cnc(NC2(c3cnccn3)CCC2)nc1)N1CC2(CCOCC2)C1
InChIKey: AJJCUPNXKDDEQO-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Enzyme Assay: The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 380.45, ALogP 2.01, HBA 7, HBD 1, PSA 93.13, QED 0.87
Compound (SMILES): CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncn(C)n1
InChIKey: YVURUTRVJUHFJI-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.89, ALogP 3.5, HBA 9, HBD 2, PSA 113.45, QED 0.46
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ccc(C#N)cc3)CC2)cc1
InChIKey: TZHZVOBZZNWAFB-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 348.45, ALogP 4.04, HBA 3, HBD 1, PSA 59.37, QED 0.91
Compound (SMILES): CC(C)O[C@@H](C(=O)Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccccc1
InChIKey: SONBNLRXQLLRTE-LJQANCHMSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 592.51, ALogP 4.51, HBA 8, HBD 6, PSA 191.2, QED 0.14
Compound (SMILES): Cc1cc(NC(=O)c2cc(F)c(NS(=O)(=O)[C@@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: RUNCBYWLWUKCHU-SFHVURJKSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 596.68, ALogP 3.91, HBA 8, HBD 3, PSA 127.76, QED 0.42
Compound (SMILES): CCOc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N
InChIKey: AMBJJKHTDJLTGI-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 301.35, ALogP 4.08, HBA 4, HBD 0, PSA 58.8, QED 0.73
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: GOFJFSFQLFVBIS-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 475.91, ALogP 5.65, HBA 6, HBD 3, PSA 91.55, QED 0.35
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: UIIHHUSVZHYUAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 644.6 nM (pChEMBL 6.190000057220459)
Descriptors: MW 399.42, ALogP 3.08, HBA 6, HBD 1, PSA 86.35, QED 0.69
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2cccc(Cl)c2)nc1Cl
InChIKey: VGIGKJYKSGTABZ-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 19990 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.22, ALogP 4.83, HBA 5, HBD 1, PSA 70.26, QED 0.67
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCNC=O
InChIKey: WVEOYMURLIQKAF-AXWVQUKCSA-P
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent auto-ubiquitination in presence of ATP measured after 13 hrs by fluorescence microplate reader assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 574.94, ALogP 6.71, HBA 2, HBD 2, PSA 58.2, QED 0.04
Compound (SMILES): CONC(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChIKey: HUWGASIROSNQQK-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.78, ALogP 1.94, HBA 4, HBD 3, PSA 99.35, QED 0.74
Compound (SMILES): CCCN1CCO[C@H]2c3cc(O)ccc3OC[C@@H]21.Cl
InChIKey: DCFXOTRONMKUJB-KYSPHBLOSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccncc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: QXZLTXBSPYSBKB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human HDAC8 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 469.42, ALogP 3.15, HBA 5, HBD 2, PSA 99.6, QED 0.18
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1cccc(Cl)c1
InChIKey: NZUQAQCHCOUJTE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 382.85, ALogP 6.08, HBA 4, HBD 1, PSA 61.6, QED 0.46
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CC[C@H]4CC[C@@H]3O4)nc2N2CCC3(CC2)CC3)c1
InChIKey: NHFXVPPNAKUVQZ-BWKNWUBXSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 553.73, ALogP 4.51, HBA 7, HBD 2, PSA 103.87, QED 0.54
Compound (SMILES): CCn1cc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(C)n1
InChIKey: HBTORGJMCCKUAW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.31, ALogP 3.59, HBA 5, HBD 1, PSA 77.13, QED 0.72
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: WOKMVTZOZFROBP-ASVWTAOFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 748.2, ALogP 5.54, HBA 8, HBD 3, PSA 149.13, QED 0.17
Compound (SMILES): O=C(O[C@H]1CN2Cc3cc4c(cc3[C@]13C=C[C@@H](O)C[C@H]23)OCO4)c1ccccc1Cl
InChIKey: UZVFCBOEGRELML-UYILYCRRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 425.87, ALogP 3.05, HBA 6, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC[C@H]2OCCNC(=O)CC[C@H](NC(=O)c3cccc(OCC(C)C)c3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(=O)(O)O)C(=O)N21
InChIKey: BNAIEYIOWDLSDG-PIWOXJGESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1-PBD in HEK293A cells expressing HA-EGFP-Plk1 using 3,3',5,5'-tetramethylbenzidine substrate solution as substrate by ELISA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 856.86, ALogP -0.77, HBA 13, HBD 8, PSA 297.56, QED 0.08
Compound (SMILES): Cc1ccc(-c2cncc(/C=C/c3ccc(C(=O)NO)cc3)c2)c(F)c1
InChIKey: DCKYGRNENJYQPL-ONEGZZNKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 as substrate by amplex red assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 348.38, ALogP 4.49, HBA 3, HBD 2, PSA 62.22, QED 0.54
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CCN(C)CC2)ccc1OCCc1ccnc(N)c1
InChIKey: LUXVBQYXNBNAIG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 521.67, ALogP 3.5, HBA 8, HBD 2, PSA 110.77, QED 0.37
Compound (SMILES): COc1c(F)cccc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIKey: UEFTYCIYIJMOOC-QVWWMRLHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 575.69, ALogP 3.82, HBA 7, HBD 2, PSA 99.93, QED 0.48
Compound (SMILES): O=C(NCC1CCOC1)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: SIYMCKQDPJLUPL-AALJTUROSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.45, ALogP 5.26, HBA 3, HBD 2, PSA 63.35, QED 0.56
Compound (SMILES): CC[C@@H](C(=O)OCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: ILEZCIMECSOYKF-QLMRCLNASA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as displacement of HIF-1alpha by binary binding competitive fluorescence polarization assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1031.7
Compound (SMILES): O=C(N1CC(Sc2ccc(Br)cc2)C1)N1N=CC[C@H]1c1cc(F)cc(F)c1
InChIKey: JJSIXWBKNFOAQZ-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant N-terminal GST-tagged human RIPK1 (1 to 327 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 40 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 452.32, ALogP 5.06, HBA 3, HBD 0, PSA 35.91, QED 0.65
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2ccn3nccc3n2)c1
InChIKey: NNOFISWECKKBOJ-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 361.41, ALogP 2.46, HBA 7, HBD 1, PSA 90, QED 0.59
Compound (SMILES): CC(n1cnc(-c2ccccc2)cc1=O)C1(O)CCN(C(=O)C[C@@H](C)c2ccccc2)CC1
InChIKey: QHKZVYQZUCNWAQ-VQCQRNETSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.56, ALogP 4.02, HBA 5, HBD 1, PSA 75.43, QED 0.62
Compound (SMILES): CNc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: OPJQBGQZFPWEGG-SKRQURTPSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 418.5, ALogP 2.52, HBA 8, HBD 4, PSA 122.11, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc3cc(/C=C4/SC(=O)NC4=O)ccc3c2)cc1
InChIKey: SZXUDKIXIBVQCU-RGVLZGJSSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.47, ALogP 4.49, HBA 5, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: XCQSMNZRJWXVNH-RPBOFIJWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 632.68, ALogP 1.6, HBA 12, HBD 3, PSA 171.58, QED 0.32
Compound (SMILES): O=C(O)Cc1csc2cc(O[C@H]3COc4ncccc43)cc(Cl)c12
InChIKey: VFUJXCLNTNRZMS-ZDUSSCGKSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of His-tagged human GOAT expressed in baculovirus expression system using biotinylated ghrelin peptide as substrate incubated 80 mins and measured after 40 mins by TR-FRET assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 361.81, ALogP 4.09, HBA 5, HBD 1, PSA 68.65, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: SVYDXVKQBSNYML-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 514.5, ALogP 4.94, HBA 6, HBD 2, PSA 94.48, QED 0.52
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cc3ccccc3s2)[nH]c2ccccc12
InChIKey: GPFBRTKQYWGAFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins in presence of forskolin by HitHunter chemiluminescence based assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.49, ALogP 6.46, HBA 3, HBD 1, PSA 58.93, QED 0.27
Compound (SMILES): Nc1ncnc2c1c(Cl)cn2-c1cccc(COc2ccc3ccc(NCC4CC4)nc3c2)c1
InChIKey: VSACVVSFQDOBLX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 470.96, ALogP 5.61, HBA 7, HBD 2, PSA 90.88, QED 0.32
Compound (SMILES): CC(C)=CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1C
InChIKey: URLKBSWMVHJNHY-GOSISDBHSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 30.24 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.54, ALogP 2.99, HBA 5, HBD 1, PSA 78.41, QED 0.59
Compound (SMILES): O=C(NCCc1cccc(OC(F)(F)F)c1)Nc1ccc(Cl)cc1
InChIKey: MERGDUFFWFLDNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 358.75, ALogP 4.6, HBA 2, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc6ccccc56)CC4)ccc3C2=O)C(=O)N1
InChIKey: JZKKAUQSCWWMPV-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.57, ALogP 3.98, HBA 4, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): C[C@H]1Cn2ncc(C(=O)N[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1cc(F)nc(F)c1
InChIKey: UTJKKDOFZOYSIG-DTWKUNHWSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.35, ALogP 2.67, HBA 5, HBD 2, PSA 92.15, QED 0.58
Compound (SMILES): Nc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccccc1C2=O
InChIKey: OYWQMDWRCCYZOE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 414.51, ALogP 4.19, HBA 6, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): CC(CO)(CO)NC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: JBMKZLQIPSSCMJ-OKILXGFUSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 432.44, ALogP 3.61, HBA 3, HBD 4, PSA 85.35, QED 0.48
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CCC4)n3)cc2)n1
InChIKey: PAIABAWNRIKOKK-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.59, ALogP 3.54, HBA 8, HBD 2, PSA 136.06, QED 0.46
Compound (SMILES): COC1(CNCc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)CCC1
InChIKey: ODMFPHRHBKVOTL-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 9.32 nM (pChEMBL 8.029999732971191)
Descriptors: MW 445.52, ALogP 2.76, HBA 6, HBD 3, PSA 100.52, QED 0.39
Compound (SMILES): CN1CC(COc2cccc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)n2)C1
InChIKey: VSFDAIZZFZOSRT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 529.66, ALogP 2.39, HBA 8, HBD 3, PSA 124.1, QED 0.43
Compound (SMILES): CCCCCCCCNc1ccc(C(=O)Nc2cc(C)ccc2C(=O)O)cc1
InChIKey: PGHIUKRDLBEISD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 382.5, ALogP 5.72, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): CC1(O)CC(NC(=O)O[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C1
InChIKey: LCBBHOJQQVAHOP-UTGCWYKOSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.45, ALogP 5.14, HBA 3, HBD 3, PSA 74.35, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: KUJHETHEHGPHGG-QTLTXIGXSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 2278.76
Compound (SMILES): Cc1ccc2c(c1)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)O2
InChIKey: HFWZVGXIRYNTPC-XAWUTYGVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for 0.5 to 1 hr by fluorescence based analysis
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 460.53, ALogP 3.27, HBA 5, HBD 3, PSA 96.89, QED 0.5
Compound (SMILES): CCCSc1nc(Sc2nccs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: VAHSQUDVWHPKAL-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 258.34 nM (pChEMBL 6.590000152587891)
Descriptors: MW 460.61, ALogP 5.15, HBA 10, HBD 0, PSA 90.15, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: WENLRNYWZYSOHR-WENIUAECSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to His6-tagged CypA (unknown origin) expressed in Escherichia coli BL21 (DE3) incubation at 1 hr by multimode plate reader
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1543.93
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCC(F)CC2)c1)c1cccnc1N1CCC2(CC1)CC2
InChIKey: BPYXOZBFKSIPFP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 472.59, ALogP 3.84, HBA 5, HBD 1, PSA 82.61, QED 0.72
Compound (SMILES): CCCn1c(=O)n(CC2(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC23CCCC3)c2ccccc21
InChIKey: RBVZSMJEHHCSSE-ZCQJSQKNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.71, ALogP 5.34, HBA 5, HBD 1, PSA 67.47, QED 0.56
Compound (SMILES): Cn1c(CNCC2CCC2)cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc21
InChIKey: JJJMIFFQKKAWES-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.52, ALogP 3.01, HBA 6, HBD 2, PSA 80.43, QED 0.47
Compound (SMILES): Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: ZZSLIQBZMBARSY-LVXARBLLSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 531.61, ALogP 5.09, HBA 6, HBD 2, PSA 122.01, QED 0.28
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-c3cccc(CN)c3)c(-c3ccccc3F)cc2=O)CC1
InChIKey: RCJPZBLCPLNHBU-XMMPIXPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 559.73, ALogP 5.74, HBA 5, HBD 2, PSA 88.56, QED 0.37
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CCCCNC(=O)c2ccccn2)NC(=O)C(F)(F)c2ccc(Cl)c(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: FTKPMIMAVRWHMV-KCHLEUMXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 788.6, ALogP 5.7, HBA 7, HBD 4, PSA 155.59, QED 0.1
Compound (SMILES): C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1N1C(=O)CC(C)C1=O)CN(CC)C2
InChIKey: ZVRSNKJONSXPDR-PXRVZFPISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-elicited current response measured at holding potential of -60 mV by two-electrode voltage-clamp method
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 410.51, ALogP 3.42, HBA 5, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCCC3)cc2)n1
InChIKey: JKLNWJWHGSSYOA-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 508.6, ALogP 3.69, HBA 8, HBD 2, PSA 136.06, QED 0.45
Compound (SMILES): CNc1cc(CCCN2CCOCC2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: BJQVRSYKGPNTKP-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 524.63, ALogP 3.83, HBA 10, HBD 2, PSA 116.24, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: CRQUBXFCBFENCK-ZOBDBRATSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as dissociation of G alphai1 from the G beta gamma subunit by BRET-based G protein dissociation assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 986.14, ALogP -3.86, HBA 14, HBD 15, PSA 415.71, QED 0.02
Compound (SMILES): C=C[C@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: YLQUEZKRWSZMBS-ZZTFNPIZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in HEK cells by radioligand completion assay relative to control
Measurement: Ki = 335.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 382.46, ALogP 3.3, HBA 5, HBD 2, PSA 74.79, QED 0.37
Compound (SMILES): CN(c1ncnc2[nH]c3cc(Br)ccc3c12)[C@H]1CCCN(CCC#N)C1
InChIKey: YVFZYZOTSJFTLS-AWEZNQCLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 413.32, ALogP 3.69, HBA 5, HBD 1, PSA 71.84, QED 0.71
Compound (SMILES): CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c2cc1F
InChIKey: UPPFVXUAUOJMMB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.94, ALogP 6.12, HBA 5, HBD 3, PSA 88.17, QED 0.28
Compound (SMILES): COc1cc(-c2nc(SCc3cccc(C(F)(F)F)c3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
InChIKey: IMUPANJBQWOYAW-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 12.16 nM (pChEMBL 7.920000076293945)
Descriptors: MW 632.69, ALogP 5.05, HBA 13, HBD 0, PSA 124.1, QED 0.12
Compound (SMILES): COc1ccc(OCCCN2[C@H](C)CCC[C@@H]2C)cc1.Cl
InChIKey: AIBPKOZMQCEZOA-KBGJBQQCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 277.41, ALogP 3.73, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)C(F)(F)F)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: PGEBQFPUGXKIDH-QGZVFWFLSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 553.61, ALogP 4.2, HBA 7, HBD 2, PSA 103.87, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(-c5cccc(C(N)=O)c5)nc43)CC2)c1
InChIKey: HSCVAFOCWCEHKC-GLRZTSSQSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 485.55, ALogP 3.55, HBA 8, HBD 3, PSA 151.04, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc3c2CCC(C)(C)O3)c(F)c1
InChIKey: BGZMSLRKXOWQCL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation activity at human recombinant mGlur2 expressed in CHO cells in presence of cAMP by chemiluminescence based assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 330.36, ALogP 3.1, HBA 4, HBD 1, PSA 74.44, QED 0.94
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2ccc(CN)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: XLQYQCAGFWHRIA-GGJONWOFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 536.55, ALogP 2.4, HBA 6, HBD 4, PSA 139.62, QED 0.35
Compound (SMILES): O=C(NCc1cc2[nH]c(CNCC34CC(C3)C4)cc2cn1)c1cc(=O)n2ccccc2n1
InChIKey: AHTWDPOVSTXXRH-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 428.5, ALogP 2.39, HBA 6, HBD 3, PSA 104.18, QED 0.42
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4cc([C@@H]5CCOC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: NVECJDIQTYYRJO-UICVDILASA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.57, ALogP 2.56, HBA 9, HBD 4, PSA 145.33, QED 0.35
Compound (SMILES): COC(=O)c1ccc(CNC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)cc1
InChIKey: LUZFBPPKIPLCCH-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 529.98, ALogP 4.97, HBA 8, HBD 3, PSA 117.85, QED 0.3
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccc(F)cc6)CC5)cc4)CC3)c2c1
InChIKey: HQEXEVZXOIIKPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 605.8, ALogP 7.2, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): C#CCn1nc(/C=C/c2cccc(OC)c2)oc1=O
InChIKey: FYWNGHRZTSVOJY-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 256.26, ALogP 1.65, HBA 5, HBD 0, PSA 57.26, QED 0.78
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(NC3CCC3)ncnc12
InChIKey: YCKOKZALVXMYPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 284.39, ALogP 3.82, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): COc1cc(-c2cc3[nH]nc(NC4CCN(C)CC4)c3cc2OC)ccn1
InChIKey: TUAKDCFSTZULRD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.45, ALogP 3.15, HBA 6, HBD 2, PSA 75.3, QED 0.72
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(Cl)c(F)c1)C2
InChIKey: NUNIPVIHYXZNFE-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 481.92, ALogP 4.04, HBA 8, HBD 2, PSA 101.1, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc(N3CCOCC3)c3cccn3n2)cc1
InChIKey: GOTVHOSEVBCCCT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (RHKK(Ac-AMC) as fluorogenic substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 460.56, ALogP 3.69, HBA 8, HBD 2, PSA 97.78, QED 0.33
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2CCN(S(C)(=O)=O)CC2=O)C2(CCCC2)C1
InChIKey: GJLKAAJOLACHGP-VGOKPJQXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.7, ALogP 2.22, HBA 5, HBD 1, PSA 98.23, QED 0.61