lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCCC[C@](O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)OC1
InChIKey: VGCFFRXWSDGNKE-MRXNPFEDSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Modulation of CFTR F508 deletion mutant expressed in HBE cells assessed as change in short circuit current incubated for 18 to 24 hrs in presence of forskolin, amiloride and human serum by voltage-clamp based chamber assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 454.37, ALogP 4.46, HBA 7, HBD 2, PSA 107.29, QED 0.57
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NCC(=O)O)cccn12
InChIKey: USCOGLDCUXHISP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin) in mouse MA-10 cells assessed as increase in steroid steroidogenesis
Measurement: EC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 442.95, ALogP 4.34, HBA 5, HBD 2, PSA 86.94, QED 0.49
Compound (SMILES): CSc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)[nH]1
InChIKey: IATSSYNKRCFJAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.51, ALogP 4.08, HBA 6, HBD 2, PSA 66.07, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)c2ncn(CC(=O)NCCn3ccc4c(N)ncnc43)n2)cc1
InChIKey: SEYHKKPKXUTKDC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.54, ALogP 2.14, HBA 9, HBD 2, PSA 133.61, QED 0.38
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(F)cc(-c3ccsc3)cc2F)[C@H]1NC(C)=O
InChIKey: RYCGZJTVPJNNAA-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 492.59, ALogP 4.64, HBA 5, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): CC(=O)O[C@@H]1C[C@@]2(C)Oc3cc(C)oc(=O)c3C[C@@H]2[C@@]2(C)C=CC(=O)C(C)(C)[C@H]12
InChIKey: BVAZJBOQPDZZAZ-JOSQFXLQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by Ellman's method
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 400.47, ALogP 3.38, HBA 6, HBD 0, PSA 82.81, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: RYFIASSCTBLGCG-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 403.36, ALogP 4.21, HBA 4, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): N#Cc1cccc(Cn2cnc3ccc(-c4nnc(N)s4)cc32)c1
InChIKey: CDRVWVORZRTINM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 332.39, ALogP 3.06, HBA 7, HBD 1, PSA 93.41, QED 0.62
Compound (SMILES): OC1(C(F)(F)F)CN(c2ccc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)c(C(F)(F)F)n2)C1
InChIKey: UKVYEBHRNXGYMZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.52, ALogP 5.57, HBA 9, HBD 2, PSA 97.56, QED 0.35
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)c(Br)c(OC)c1OC
InChIKey: VOWZRRTXLHYEEN-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 467.32, ALogP 4.85, HBA 6, HBD 1, PSA 86.73, QED 0.59
Compound (SMILES): CN1CC[C@H](O)[C@H](c2c(O)cc(O)c3c2OC(c2ccccc2Cl)CC3=O)C1
InChIKey: OOPYJTJOYPOYMG-YPAJAPFXSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.86, ALogP 3.24, HBA 6, HBD 3, PSA 90.23, QED 0.71
Compound (SMILES): CCN(CC)CCCN(C)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCN(C2CC2)C3)c1
InChIKey: IIYCPUHTJALKNS-KPRPFPDJSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 703.28, ALogP 7.12, HBA 7, HBD 2, PSA 80.28, QED 0.14
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCN(C)C)c4)c4ccccc43)cn12
InChIKey: IPENAZDANDKSIQ-PVBFMNCJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 719.93, ALogP 7.7, HBA 10, HBD 2, PSA 114.08, QED 0.15
Compound (SMILES): CCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)O)C4)cc3)nn2)cc1
InChIKey: ZNBKFZAGDAFWGO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 362.43, ALogP 3.01, HBA 5, HBD 1, PSA 71.25, QED 0.73
Compound (SMILES): C[C@]1(CF)C(=N)N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O
InChIKey: GNWNOQLLBKOHTC-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.46, ALogP 1.68, HBA 7, HBD 3, PSA 148.69, QED 0.64
Compound (SMILES): CC(C)C[C@H](N)c1cc(C#N)c2cc(-c3cnco3)ccc2n1
InChIKey: IOFDVGHFGKFHPV-HNNXBMFYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 306.37, ALogP 3.81, HBA 5, HBD 1, PSA 88.73, QED 0.79
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)CCOCCOCCOCCOCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)NO
InChIKey: VYDLBMZXZRXKND-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/Flag-tagged human HDAC1 (1 to 482 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 839.9, ALogP 0.9, HBA 14, HBD 7, PSA 269.13, QED 0.03
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)Nc2nc3ccccc3n2-c2ccccc2)[C@H](c2ccc(F)cc2F)C1
InChIKey: XZRAQIJIUMYBCW-FCHUYYIVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 5.76, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): O=C1CC(C23CC4CC(CC(C4)C2)C3)=NN1c1ccccn1
InChIKey: ZVUSXQIKGJNWQN-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 295.39, ALogP 3.39, HBA 3, HBD 0, PSA 45.56, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)cc([C@H]1C[C@H](n3nc(C)cc3CN)CN1C(=O)c1cnc3[nH]c(C)cc3c1)n2Cc1ccc(Cl)cc1
InChIKey: LJMIMBZGIMDSPE-BHDXBOSCSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant INMT (1 to 263 residues) expressed in Escherichia coli BL21 (DE3) cells using S-(5'-Adenosyl)-L-methionine chloride dihydrochloride and 9H-pyrido[3,4-b]indole as substrate incubated for 2.5 hrs by MTase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.15, ALogP 6.63, HBA 6, HBD 2, PSA 97.76, QED 0.23
Compound (SMILES): C[C@@H]1COC(=O)N1c1cn2c(n1)-c1ccc(N3CCC[C@H]3C(N)=O)cc1OCC2
InChIKey: YRUODYWGISXWRR-DOMZBBRYSA-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 PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 397.44, ALogP 1.74, HBA 7, HBD 1, PSA 102.92, QED 0.85
Compound (SMILES): CCCNNC(=O)c1ccc(-c2ccc(CNC(C)=O)cc2)cc1
InChIKey: QASVOZNRTMBUBO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.41, ALogP 2.63, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1ccc([N+](=O)[O-])o1
InChIKey: GIOGLLKLDCBYJX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.13, ALogP 3.25, HBA 7, HBD 1, PSA 124.3, QED 0.54
Compound (SMILES): CCCc1nc(-c2ccc(Cn3ccnc3C(C)C)cc2)c(S(=O)(=O)NC(=O)OC)s1
InChIKey: CWNRWRBMIQGBIN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 462.6, ALogP 4.18, HBA 8, HBD 1, PSA 103.18, QED 0.54
Compound (SMILES): O=C(Cc1ccncc1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: YEMGFVJIIPTKRB-INIZCTEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 324.15
Compound (SMILES): C[C@@H](C(=O)Nc1ccn(-c2ccccc2)n1)c1ccccc1
InChIKey: ULZFXKNWGSBUBO-CQSZACIVSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.35, ALogP 3.61, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: KQOLCZKNOHSFNL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 10710 nM (pChEMBL 4.96999979019165)
Descriptors: MW 532.62, ALogP 5.09, HBA 9, HBD 3, PSA 124.8, QED 0.18
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCC#N)CCC3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: DQYPZAGXVYUXPL-GUDVDZBRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 383.53, ALogP 5.31, HBA 4, HBD 2, PSA 73.48, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3nc[nH]c3n2)c1
InChIKey: HZBQYKHWDIBULA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 478.58, ALogP 2.82, HBA 8, HBD 4, PSA 141.92, QED 0.32
Compound (SMILES): OC[C@@H]1Cc2ccc(Cl)cc2[C@H](c2cc(F)cc(Cl)c2)N1
InChIKey: QBXNCIKGFMMUIC-HOCLYGCPSA-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 assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 326.2, ALogP 3.73, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): COc1ccc([C@]2(CO)NC[C@@H](O)[C@@H]2O)cc1OC
InChIKey: QGSDLTWUJJDJQM-ICCXJUOJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 269.3, ALogP -0.78, HBA 6, HBD 4, PSA 91.18, QED 0.57
Compound (SMILES): O=C(CCCc1nn(S(=O)(=O)c2ccccc2)c2ccccc12)NCCCn1ccnc1
InChIKey: WOORKGCWBUHSES-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 451.55, ALogP 3, HBA 7, HBD 1, PSA 98.88, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1
InChIKey: BRSQMCVHVVJGGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 3617 nM (pChEMBL 5.440000057220459)
Descriptors: MW 475.53, ALogP 3.25, HBA 6, HBD 2, PSA 120.61, QED 0.44
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NCCNc3cccc4ccccc34)c2cc1OC
InChIKey: OATSDCVSNMRNCF-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.61, ALogP 4.69, HBA 8, HBD 3, PSA 83.57, QED 0.26
Compound (SMILES): CC(C)(O)Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: NREDXJZFHGHADH-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 322.41, ALogP 3.01, HBA 4, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): CCc1c(-c2csc(N3CCN(CC4CCN(CC)CC4)CC3)n2)[nH]c(C)c1C(C)=O
InChIKey: USUFEOMHJBVZED-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 443.66, ALogP 4.07, HBA 6, HBD 1, PSA 55.47, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc(Br)cc2)cc1
InChIKey: PWVLHSOPDSTNGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 462.39, ALogP 4.51, HBA 5, HBD 1, PSA 75.76, QED 0.62
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)NO)cc2F)c1
InChIKey: LIGKRRKHAZHXEC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.49, ALogP 3.12, HBA 4, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): Nc1nc(Nc2ccc(COc3cccc(F)c3)cc2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: HLLGUAKOUOZAAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to GST-tagged human recombinant EGFR expressed in baculovirus infected Sf9 insect cells assessed as inhibition constant using poly(Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of [gamma33P]ATP by microplate scintillation counter analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 415.43, ALogP 4.86, HBA 6, HBD 4, PSA 109.08, QED 0.33
Compound (SMILES): CC(=O)Nc1cc(-c2cc(F)c(OC[C@@H](N)CC(C)C)c(F)c2)ccn1
InChIKey: WEWDGPNKOHRMCP-HNNXBMFYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.41, ALogP 3.74, HBA 4, HBD 2, PSA 77.24, QED 0.79
Compound (SMILES): Cc1cccc(-c2cc(C#N)cc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)c2)c1
InChIKey: MCXDFOKNYPFMIS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 481.43, ALogP 3.98, HBA 7, HBD 1, PSA 105.7, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: QFXFIWVYLQMKII-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 553.45, ALogP 6.11, HBA 7, HBD 3, PSA 104.4, QED 0.23
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: ZXJCYAIBXIPIBF-PHGQORFOSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated C57BL/6 mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 3 hrs with LPS and for 30 mins with compound prior to nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.52, ALogP 6.53, HBA 5, HBD 1, PSA 90.7, QED 0.18
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccc(F)cc2)C1
InChIKey: DYIVUJLXROIJGY-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 404.49, ALogP 3.27, HBA 5, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): CNS(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OTEFYBXDEPQQEM-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 509.59, ALogP 1.53, HBA 8, HBD 3, PSA 151.79, QED 0.44
Compound (SMILES): CC(C)(C)NC(CO)c1cc(F)c(N)c(S(C)(=O)=O)c1.Cl
InChIKey: DVLPRKQYZZVSCB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 7239 nM (pChEMBL 5.139999866485596)
Descriptors: MW 304.39, ALogP 1.23, HBA 5, HBD 3, PSA 92.42, QED 0.73
Compound (SMILES): O=C1CC(C23CC4CC(CC(C4)C2)C3)=NN1c1ccc(Cl)cc1Cl
InChIKey: XSJQXGATKBPUBO-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 363.29, ALogP 5.3, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1
InChIKey: ZESJVQYWCZXRPG-LGPLSSKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 538.65, ALogP 5.43, HBA 7, HBD 1, PSA 106.14, QED 0.32
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)c1cccc(F)c1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: RVOFFYWFVMQNDP-MHZLTWQESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 544.63, ALogP 3.53, HBA 4, HBD 2, PSA 98.82, QED 0.3
Compound (SMILES): CC(F)(F)c1cc(Cl)ccc1-c1sc2cc(C(=O)O)ccc2c1Oc1ccc(OC2CN(CCCF)C2)cc1
InChIKey: YOOLLAFYNUEZHH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 576.04, ALogP 8.25, HBA 5, HBD 1, PSA 59, QED 0.21
Compound (SMILES): COc1cc(OCc2ccccc2F)ccc1C(N)=O
InChIKey: FNSSWNYHHMOXCR-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 275.28, ALogP 2.51, HBA 3, HBD 1, PSA 61.55, QED 0.91
Compound (SMILES): Nc1ccc2ncnc(Nc3ccc4c(ccn4Cc4cccc(Cl)c4)c3)c2c1
InChIKey: ZKDXSTPVDAAJGY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 = 8.38 nM (pChEMBL 8.079999923706055)
Descriptors: MW 399.89, ALogP 5.61, HBA 5, HBD 2, PSA 68.76, QED 0.39
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)Cc2ccccc2)B(O)O)cc1
InChIKey: VDMJKJTZNVTNEL-INIZCTEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 297.16
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccc(Cl)cc1)C2)c1ccccc1
InChIKey: ZXOFCYGYTNTVAK-IRGFDVRSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 353.89, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCNC1=O
InChIKey: RXUADJHBRODCJR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 400.89, ALogP 3.38, HBA 5, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2cn3c(nc4ccccc43)c(N)n2)cc1
InChIKey: LOQHXWKDEDJFJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 317.35, ALogP 3.03, HBA 5, HBD 2, PSA 85.31, QED 0.59
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1O
InChIKey: FUMGJTKURMLRNL-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 416.44, ALogP 3.93, HBA 7, HBD 4, PSA 137.62, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2cccc([C@@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@]5(C)c3cccc(NC(=O)c4ccc(OC)cc4)c3)c2)cc1
InChIKey: CEFZLJAZLPOVTE-SIJDRCJTSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)nc1-c1ccc(Cl)s1
InChIKey: JWPXHXHFVGHCCQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 482.05, ALogP 5.61, HBA 6, HBD 1, PSA 61.36, QED 0.51
Compound (SMILES): Nc1nnc(-c2ccc3c(c2)ncn3Cc2ccc(Cl)c(F)c2)s1
InChIKey: HTNQJWFZNICLJL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 359.82, ALogP 3.98, HBA 6, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): O=P([O-])(OC1=Cc2ccccc2Sc2ccccc21)OC1=Cc2ccccc2Sc2ccccc21.[Na+]
InChIKey: YHPSLTOOUSTOBR-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 514.56, ALogP 8.45, HBA 5, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): CC(C)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: JJUWRUAHRUIJEF-SVBPBHIXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 30.27 nM (pChEMBL 7.519999980926514)
Descriptors: MW 628.21, ALogP 3.08, HBA 5, HBD 5, PSA 145.5, QED 0.18
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Oc3cncc4ccccc34)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: QIKYJBLETNZDCF-XCORTZNKSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 30670 nM (pChEMBL 4.510000228881836)
Descriptors: MW 711.67, ALogP 2.61, HBA 16, HBD 0, PSA 198.38, QED 0.19
Compound (SMILES): N#Cc1ccc(Oc2ccc3nc(OCC(=O)N4CCNC(=O)C4)ccc3c2)cc1
InChIKey: WMRIIVBFHZNKQZ-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 402.41, ALogP 2.24, HBA 6, HBD 1, PSA 104.55, QED 0.7
Compound (SMILES): CC(=O)c1ccc(/N=N/Nc2ccc(C(C)=O)cc2)cc1
InChIKey: CWHADDRSYYTDOA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.32, ALogP 4.2, HBA 4, HBD 1, PSA 70.89, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1ccc(CN2CCC(CO)CC2)cc1
InChIKey: GULSLKKCKIXSGB-YDZHTSKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 369.44, ALogP 2.79, HBA 4, HBD 2, PSA 64.93, QED 0.61
Compound (SMILES): C=C(c1c(C)c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)cc2c(-c3ccnc(N(C)C)c3)ccn12)N1CCOCC1
InChIKey: GZNIVRZVCVETGS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 556.67, ALogP 3.61, HBA 8, HBD 2, PSA 104.2, QED 0.34
Compound (SMILES): COc1cc(N2CCC3(CC2)CNC3)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: LAEFTIDFPBRZML-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK C1156Y mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 527.01, ALogP 5.06, HBA 8, HBD 3, PSA 91.41, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)C(=O)N[C@@H](C)C(=O)NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
InChIKey: HDEJEHSVGIFBNH-ZRABRCQWSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Competitive binding affinity to recombinant Pseudomonas aeruginosa PA14 LecB expressed in Escherichia coli BL21(DE3) incubated for 4 to 8 hrs by fluorescent polarization assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1001.1
Compound (SMILES): C=CC(=O)NCc1ccc(F)c(C(=O)n2nc(Nc3ccc(C(=O)NC)cc3)nc2N)c1F
InChIKey: AYQKSXNHEVANMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 455.43, ALogP 1.73, HBA 8, HBD 4, PSA 144.03, QED 0.4
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2C(=O)OC[C@H]2C(=O)N(c2ccc(F)c(Cl)c2)C(C)C)n1
InChIKey: IPDMCSXBNQZMIK-INIZCTEOSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 459.83, ALogP 4.97, HBA 4, HBD 0, PSA 62.74, QED 0.61
Compound (SMILES): CCc1ccc2c(c1)nc(N1CCC(C)CC1)n2Cc1ccccc1
InChIKey: IWHRIWJVEQXWJX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 4.88, HBA 3, HBD 0, PSA 21.06, QED 0.68
Compound (SMILES): CN1CC(N)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIKey: JDOIBAULGVKXNM-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
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.85, ALogP 1.68, HBA 5, HBD 2, PSA 96.49, QED 0.75
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1-c1cnn(C)c1
InChIKey: RWHIEFHJMQOKMA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.52, ALogP 3.22, HBA 6, HBD 2, PSA 85.84, QED 0.5
Compound (SMILES): Cc1ccccc1CN1CCCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1
InChIKey: NRPMMIDIPAKAHT-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.53, ALogP 3.52, HBA 5, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): C[Si](C)(c1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SCWDCCUXDJMNMM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 378.39
Compound (SMILES): N#Cc1ccc(COc2cccc(C(=O)Nc3ccc4c(c3)B(O)OC4)c2)cc1
InChIKey: LRJPUHDVYUXPIH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 384.2
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(Br)cnc3n(CCCCF)c2=O)CC1
InChIKey: ZXGMGQXEJNAACZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 438.34, ALogP 4.22, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(CCCCCCCCO)cc1O
InChIKey: ICRCEAHDEAHTSC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE in human serum by Ellman's method
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 355.52, ALogP 4.9, HBA 3, HBD 2, PSA 43.7, QED 0.53
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@H](C)O
InChIKey: DLPIYBKBHMZCJI-DOTOQJQBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full-length recombinant CDK2 (1 to 298 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP by enzymatic assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.53, ALogP 3.6, HBA 8, HBD 3, PSA 100.78, QED 0.53
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccnc4)cc3-c3cn(C)nc3C(F)(F)F)C2=O)cc(OC)c1
InChIKey: KDFFNVCQAAKSPX-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 525.53, ALogP 4.57, HBA 7, HBD 0, PSA 74.41, QED 0.35
Compound (SMILES): Cc1ccc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cn1
InChIKey: HOUPVYQTKKURFZ-HXUWFJFHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TRKA cytoplasmic domain (441 to 796 residues) expressed in insect cells using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 391.43, ALogP 4.72, HBA 5, HBD 0, PSA 46.32, QED 0.51
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)NC(C)(C)C(=O)NCCN(C)C)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4ccc(Cl)c(C(F)(F)F)c4)c2)CCC(C)(C)C3)c1
InChIKey: FPNUABZHEVYZEW-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 969.62, ALogP 8.41, HBA 10, HBD 3, PSA 148.98, QED 0.07
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(/C=C/c3ccc4ncc(-c5cnn(C)c5)cc4c3)n2)cc1C(F)(F)F
InChIKey: VYVGRHNDEIFUSS-MDZDMXLPSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 530.51, ALogP 4.87, HBA 7, HBD 1, PSA 94.7, QED 0.35
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4cc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)ccn4)ncc3F)cc2n1C(C)C
InChIKey: CLVKLHYQSCMHQX-QPHCHLROSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 658.78, ALogP 6.07, HBA 12, HBD 2, PSA 132.79, QED 0.21
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)c3cccs3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: YQHNRNICVKHWAA-CQYWEGEGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated C57BL/6 mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 3 hrs with LPS and for 30 mins with compound prior to nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 436.49, ALogP 5.44, HBA 6, HBD 1, PSA 90.7, QED 0.29
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2C2CC2)cc1
InChIKey: YWYMVVYXLDZWNY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 516.69, ALogP 5.35, HBA 8, HBD 1, PSA 103.18, QED 0.34
Compound (SMILES): CCn1c(=O)n(CC2CCOCC2)c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CC3CCOCC3)c(=O)n4CC)nc21
InChIKey: GEYPZCRKECPUOD-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 618.74, ALogP 1.78, HBA 14, HBD 2, PSA 163.82, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCOCC3)c3ccccc32)cc1)c1ccccc1
InChIKey: DOSANIPLACRYCO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 498.63, ALogP 4.52, HBA 5, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(Cl)ccc5c4OCO5)c(Cl)cc32)C1
InChIKey: XGOCTGCGXRJDQF-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate preincubated for 2 hrs and measured after 2 hrs in presence of SOS1-GppNHp mixture by BODIPY fluorescence based PHERAstar plate reader analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 626.47, ALogP 4.81, HBA 9, HBD 0, PSA 108.55, QED 0.22
Compound (SMILES): C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: USZIYHBAIMRHPX-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.54, ALogP 4.93, HBA 4, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)c3ccc4c(c3)[nH]c3c(NC(=O)C5CC5)nccc34)CC2)cc1
InChIKey: UVTDQJDUEXMZIB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 481.6, ALogP 4.77, HBA 4, HBD 3, PSA 90.12, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIKey: JEFUTBWRCLLDDI-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.51, ALogP 4.13, HBA 5, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): CN(CC(F)(F)F)C(=O)C1CCCN(N(C)c2ncnc3[nH]ccc23)C1
InChIKey: AXYBMFSIFBATAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 370.38, ALogP 2.04, HBA 5, HBD 1, PSA 68.36, QED 0.89
Compound (SMILES): Cc1ccc(COc2cc3c(c4c2[C@H](C(C)C)C2=C(O4)C(C)(C)C(=O)C(C)(C)C2=O)[C@@H](C(C)C)C2=C(O3)C(C)(C)C(=O)C(C)(C)C2=O)cc1
InChIKey: CBUQFPPVYYOSAE-RRPNLBNLSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 666.86, ALogP 8.75, HBA 7, HBD 0, PSA 95.97, QED 0.29
Compound (SMILES): CN1CCN(C(=O)CO/N=C2C(=C3/C(=O)Nc4ccc(Cl)cc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: AZBYYJBVFCNCFE-XUAPAYBYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 451.91, ALogP 2.62, HBA 6, HBD 2, PSA 86.27, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(CO)c3)c2)CC1
InChIKey: CUXBFNJFQTVSRP-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 634.8, ALogP 3.11, HBA 6, HBD 6, PSA 177.71, QED 0.15
Compound (SMILES): O=c1ccc2ccc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(cn2)OCCC3)CO1
InChIKey: IKVHDDZQOIVFJG-LRQVYLBJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG cardiac ion channel
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 451.5, ALogP 2.88, HBA 7, HBD 1, PSA 74.61, QED 0.64