lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C(c2ccc(Oc3ccccc3)nc2)N1CC1CC1
InChIKey: MQRQADABULKLHE-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 479.5, ALogP 4.65, HBA 6, HBD 2, PSA 117.11, QED 0.37
Compound (SMILES): CC1(C)CCC(CNCc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)O1
InChIKey: KUAMSNIVQSZFIN-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 460.54, ALogP 2.32, HBA 8, HBD 2, PSA 102.03, QED 0.44
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(S(=O)(=O)c3cccc(-c4ccc(F)c(F)c4)c3)C2)c1)C(=O)O
InChIKey: JWZIKLZGSVYXMV-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.58, ALogP 5.44, HBA 4, HBD 1, PSA 83.91, QED 0.45
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)[nH]2)COc2ccc(C#CC(C)(C)O)cc21
InChIKey: SQBZJKIINNRUFC-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Biochemical Assay : A 500 ml stock volume of 5× Reaction Kinase Buffer was made by mixing 1000 μl of 1M MgCl2, 500 μl of 1M Tris-HCL pH7.4, 0.5 mg/ml (25 mg) of BSA, and 3475 μl of distilled H2O. A 3 ml 2× working stock volume of Reaction Kinase Buffer was made containing a final concentration of 100 μM DTT and 4 mM MnCl2.Components of RIPK1 enzyme (Rigel Pharmaceuticals, South San Francisco, Calif., USA) were thawed on ice. Diluted RIPK1 was prepared in 1× Kinase Reaction Buffer (diluted from 2× buffer) to 31 ng/well. A 166 μM working stock ATP assay solution was prepared in 1× Kinase Reaction Buffer (diluted from 2× buffer).Compounds were serially diluted in DMSO from 250 uM in 4-fold dilutions then diluted 1:5 in 2× Reaction Buffer in a 96 well plate. 1.0 ul of diluted compound was added to a 384 well plate in duplicate. 2 μl of diluted Active RIPK1 was added to 384 well plate (do not add to column 1) add 2× rxn buffer to column 1. A KT (Anaspec, Fremont, Calif., USA) at 150 nM was combined with ATP working stock at equal volume and 2 ul/well were added to the 384 well plate. The final reaction volume was 5.0 μl.
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 459.51, ALogP 1.67, HBA 6, HBD 3, PSA 120.44, QED 0.51
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1
InChIKey: MAAXRHGUHWGJIM-RCCKNPSSSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 104.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 334.42, ALogP 5.75, HBA 2, HBD 0, PSA 28.72, QED 0.44
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1
InChIKey: FWJPUININROYBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 607.78, ALogP 5.09, HBA 9, HBD 2, PSA 103.35, QED 0.29
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2c(F)ncc3[nH]ccc23)nc2c(S(C)(=O)=O)csc12
InChIKey: VNVQAGHKXGAUCE-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 447.52, ALogP 3, HBA 8, HBD 1, PSA 101.07, QED 0.48
Compound (SMILES): COc1ccc(-c2noc(C(=O)NC(C#N)Cc3ccc(C(=O)N4CC(OC)C4)cc3)n2)cc1OC
InChIKey: HSDGASMRFYLBJY-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 491.5, ALogP 2.09, HBA 9, HBD 1, PSA 139.81, QED 0.48
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(F)c(F)cc3[nH]2)n1)S(C)(=O)=O
InChIKey: CBGRYFDROXGQGJ-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.46, ALogP 2.7, HBA 7, HBD 2, PSA 116.76, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: YQHUBFALFNTCIB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 415.37, ALogP 3.82, HBA 4, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): Nc1ccn(-c2cccc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)n1
InChIKey: KMFQUCAEAHCWLX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.5, ALogP 2.77, HBA 7, HBD 3, PSA 104.86, QED 0.46
Compound (SMILES): O=C(NCCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1cc2ccccc2c(=O)o1
InChIKey: YLIXLTMOWMXIPA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of human NSD3 SET domain using histone H3 as substrate assessed as reduction in H3K36 methylation
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 682.83, ALogP 4.97, HBA 10, HBD 3, PSA 154.05, QED 0.18
Compound (SMILES): CN(C)CCn1ccc2cc(Nc3nccc(-n4ccnc4-c4ccc(C(F)(F)F)cc4)n3)ccc21
InChIKey: KIAKYDKQGQRXKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.52, ALogP 5.61, HBA 7, HBD 1, PSA 63.8, QED 0.32
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: DTWPCFBDLCUWSV-OKEDDIKYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 818.27, ALogP 1.51, HBA 9, HBD 6, PSA 247.06, QED 0.13
Compound (SMILES): N/C(=N\c1ccccc1)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: XDVUNRBMIJYISK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 137.1 nM (pChEMBL 6.860000133514404)
Descriptors: MW 442.35, ALogP 3.8, HBA 5, HBD 2, PSA 96.66, QED 0.47
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCS2(=O)=O)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N1
InChIKey: OINUMUZFCZVWJP-CHQNGUEUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 667.83, ALogP 1.73, HBA 8, HBD 3, PSA 146.38, QED 0.42
Compound (SMILES): [2H]C([2H])(O)[C@@H](Nc1nc(Nc2ccc3c(c2)C(C)(C)NC3=O)ncc1-c1nnco1)c1cccc(F)c1
InChIKey: YYUHXMUVVYGEDX-OMVVLXAOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 475.48, ALogP 3.53, HBA 9, HBD 4, PSA 138.09, QED 0.32
Compound (SMILES): COC(=O)[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C(C)C
InChIKey: DCHAEDURAZJASA-ZDWRTJATSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 1.91, HBA 7, HBD 2, PSA 92.68, QED 0.64
Compound (SMILES): Nc1ccc2c(OCCOCCOc3c(F)ccc4nc(N)ccc34)cccc2n1
InChIKey: HPWQHPRCDLPEGT-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.43, ALogP 3.56, HBA 7, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1cccc(Cl)c1)c1ccc(F)cc1Cl
InChIKey: SJRHOPWJTDHZBU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.69, ALogP 6.82, HBA 2, HBD 1, PSA 29.1, QED 0.47
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnn3c2CCCC3)s1
InChIKey: JLMSXEXKVQQSDH-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.44, ALogP 2.7, HBA 8, HBD 1, PSA 94.82, QED 0.76
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)[C@H]3CCNC3)C2)cn(C)c1=O
InChIKey: FALGDHNMDWIYSI-MOPGFXCFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.56, ALogP 2.56, HBA 6, HBD 1, PSA 72.16, QED 0.69
Compound (SMILES): O=C(N1CCN(c2cc(Cl)ccc2O)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: GMFPKSIKGKXJFW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused FXR LBD (unknown origin) transfected in HEK293T cells co-transfected with Peak12-Gal4UAS-luciferase reporter assessed as receptor transactivation incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 374.91, ALogP 3.91, HBA 3, HBD 1, PSA 43.78, QED 0.85
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3(O)CC4(CNC4)C3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: DGPFGSVDZKOIFG-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 503.52, ALogP 6.46, HBA 3, HBD 3, PSA 69.56, QED 0.3
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3ccccn3)c(=O)c2cc1OC
InChIKey: RKTCQIXNFXSKKB-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 3.03, HBA 6, HBD 0, PSA 73.66, QED 0.68
Compound (SMILES): CCn1c(C(Cc2ccc(Cl)cc2)n2ccnn2)c(C)c2cc(Br)ccc21
InChIKey: KMKARTCUVJTAET-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1879.32 nM (pChEMBL 5.730000019073486)
Descriptors: MW 443.78, ALogP 5.81, HBA 4, HBD 0, PSA 35.64, QED 0.39
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(NC(=O)COc4ccccc4)c3)n2)cc1
InChIKey: ASYYNELJFLMGGY-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.42, ALogP 4.43, HBA 6, HBD 1, PSA 86.48, QED 0.49
Compound (SMILES): CN(CCOCCn1c2ccccc2c2ccccc21)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: NFLLISGWDUXVNJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 493.05, ALogP 4.43, HBA 5, HBD 2, PSA 72.52, QED 0.29
Compound (SMILES): O=c1[nH]c(-c2ccccc2Br)nc2cc(O)c(O)c(O)c12
InChIKey: FXQUFPXQPWVYSA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 349.14, ALogP 2.47, HBA 5, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): COc1ccc(Cn2nc3ccccc3c2C(=O)NCc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: OFANROBQNPHFKT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 449.89, ALogP 4.37, HBA 5, HBD 2, PSA 93.45, QED 0.44
Compound (SMILES): Cn1ncc2cc(-c3cc(C(N)=O)ccc3NCCCN3CCOCC3)ccc21
InChIKey: SSPAZAQWYFMQCO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.49, ALogP 2.47, HBA 6, HBD 2, PSA 85.41, QED 0.6
Compound (SMILES): CCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S
InChIKey: QSVICKPYODNYBN-XFFZJAGNSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 272.33, ALogP 1.64, HBA 3, HBD 2, PSA 61.02, QED 0.64
Compound (SMILES): CC(=O)/C=C/Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: SMNRFPRCWVTZLX-SNAWJCMRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L-DOPA as substrate incubated for 10 to 20 mins by MBTH dye based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 276.32, ALogP 2.74, HBA 6, HBD 3, PSA 82.45, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NIQIGNHEHFIPGG-IIRVCBMXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 353.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 351.4, ALogP -1.77, HBA 8, HBD 5, PSA 150.31, QED 0.43
Compound (SMILES): Cc1c[nH]c2c1c(C(=O)O)nc1cc(Cl)ccc12
InChIKey: CRZBDDRJPBFILI-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KMO
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 260.68, ALogP 3.38, HBA 2, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): Cc1ccc(C#Cc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1
InChIKey: VLMKCNWONIOSJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type N-terminal His-tagged c-Abl (2 to 1130 residues) (unknown origin) expressed in Sf21 insect cells using Tk-substrate preincubated for 5 mins followed by substrate addition and measured after 40 mins in the presence of ATP by HTRF based FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.54, ALogP 7.01, HBA 5, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): N#Cc1ccc(-c2cncc(C3OCCCO3)c2)cc1F
InChIKey: UPPHINBJQBBMJP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 284.29, ALogP 3.19, HBA 4, HBD 0, PSA 55.14, QED 0.85
Compound (SMILES): O=C(O)CCCc1nnn(CC(=O)COc2ccc(Oc3ccccc3)cc2)n1
InChIKey: WFEOUYDEBYHQJN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 396.4, ALogP 2.52, HBA 8, HBD 1, PSA 116.43, QED 0.53
Compound (SMILES): N#C/N=C(\NCCCCCCn1cc(CN(Cc2ccco2)C2CCCC2)nn1)Nc1ccncc1
InChIKey: FFGGFADZFKQZOD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full-length recombinant human NAMPT (2 to 491 residues) expressed in Escherichia coli using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence based assay
Measurement: IC50 = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.63, ALogP 4.31, HBA 8, HBD 2, PSA 120.19, QED 0.16
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(-c3ccc(O)cc3)c(O)cc(O)c12
InChIKey: HCUQJAQKMNKSIH-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.34, ALogP 3.36, HBA 8, HBD 6, PSA 151.59, QED 0.28
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4c(c3)CCC4)cc2)[C@H]1NC(C)=O
InChIKey: CRUIWIIBAPWUMU-ZGIBFIJWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 490.64, ALogP 4.79, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(F)ccn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIKey: HHDNMOUNRJAVND-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 465.42, ALogP 2.86, HBA 10, HBD 3, PSA 139.73, QED 0.37
Compound (SMILES): Nc1nc(NCCn2cccn2)c2ccc(-c3cc[nH]n3)nc2n1
InChIKey: BSNOOYRDTRCXHC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 321.35, ALogP 1.31, HBA 8, HBD 3, PSA 123.22, QED 0.51
Compound (SMILES): COc1cncc(-c2c[nH]c3ncc(NCc4ccc(N5CCOCC5)cc4)cc23)c1
InChIKey: JUMGVWWVYFEXQP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.5, ALogP 4.08, HBA 6, HBD 2, PSA 75.3, QED 0.49
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(NS(C)(=O)=O)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: DBLOYGUFOXFDFO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.47, ALogP 3.15, HBA 6, HBD 2, PSA 105.56, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1cccc(-c2ccnc3nc[nH]c23)c1
InChIKey: GYIVMMFIJVQALA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 290.33, ALogP 3.9, HBA 4, HBD 1, PSA 67.6, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: JRNLVIFRGFRMNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 470.38, ALogP 2.81, HBA 4, HBD 2, PSA 109.57, QED 0.7
Compound (SMILES): O=C(NC1CCCC1)c1cn(-c2cccc(O)c2)cn1
InChIKey: AQKIQKNFSLFVDF-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of MLLT1 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 271.32, ALogP 2.25, HBA 4, HBD 2, PSA 67.15, QED 0.9
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LAVRUVDPCZSCMP-CHMFDZHESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of his-tagged [125I]-ghrelin from eYFP-labelled GHSR1a (unknown origin) transfected in HEK293 cells incubated for 20 mins by radioligand binding assay
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 2505.87
Compound (SMILES): CCC(C)(C)c1ccc(OCC(O)CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(C(C)(C)CC)c1
InChIKey: ITCUJNFERKWPKY-BVQDOMOSSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.69, ALogP 5.08, HBA 5, HBD 1, PSA 54.7, QED 0.54
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(C#N)cc4Cl)o3)[C@H]2SC1
InChIKey: JMMPMMNVEQLPTH-DYESRHJHSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 485.91, ALogP 2.92, HBA 7, HBD 2, PSA 132.87, QED 0.57
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: YVUGRSDTNXBWNT-FQEVSTJZSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 582.13, ALogP 4.24, HBA 7, HBD 5, PSA 131.51, QED 0.16
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(Cl)cc1
InChIKey: KVCGNMHODMTNTP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 567.05, ALogP 3.21, HBA 9, HBD 4, PSA 158.19, QED 0.19
Compound (SMILES): O=C(NCc1cn2cc(CNCc3cccnc3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: CNUIESPUBRVMIL-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 439.48, ALogP 1.96, HBA 8, HBD 2, PSA 105.69, QED 0.4
Compound (SMILES): CCCCN(C)c1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: LYVNQENYMIHICX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.59, ALogP 2.97, HBA 9, HBD 2, PSA 103.35, QED 0.48
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: WNVIHMCTUXYTDH-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 586.47, ALogP 6.4, HBA 6, HBD 2, PSA 113.45, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: AYZVUGQJVYMELX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 590.09, ALogP 3.72, HBA 10, HBD 4, PSA 142.15, QED 0.2
Compound (SMILES): COc1ccc2c(c1)C1(NNC(Nc3ccc(C)c(C)c3)=C1[N+](=O)[O-])C(=O)N2
InChIKey: PUBOPKMWVVAIGJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by Ellman's method
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 381.39, ALogP 2.13, HBA 7, HBD 4, PSA 117.56, QED 0.47
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cccc3ccccc23)cc1.[I-]
InChIKey: FAEVBGYUIAIMGN-KLSJZZFUSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.55, ALogP 6.27, HBA 1, HBD 0, PSA 9.23, QED 0.32
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC(=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)Oc4ccccc4)CC[C@H]3[C@H]12
InChIKey: OGDGVYSPVBWVCU-WXFJGXDSSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 496.69, ALogP 5.83, HBA 5, HBD 1, PSA 72.83, QED 0.4
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3cccnc3)[nH]2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: GPYGXEPAXUILMZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.91, ALogP 3.72, HBA 8, HBD 1, PSA 93.76, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)SCCOP1(=O)OC[C@@H]2C[C@@H](OP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]3C[C@@H](O1)[C@H](n1cnc4ncnc(N)c41)O3)[C@H](n1cnc3ncnc(N)c31)O2
InChIKey: FWMHECVBNXHNKA-RHRSSBKZSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP-1 reporter cells incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 505.8 nM (pChEMBL 6.300000190734863)
Descriptors: MW 914.9, ALogP 5.08, HBA 24, HBD 2, PSA 281.36, QED 0.15
Compound (SMILES): Cc1c(C#N)cccc1-c1nc(N)nc(-c2ccn(Cc3cccc(C(C)(C)O)c3)c(=O)c2)c1-c1ccncc1
InChIKey: FUKZQVWFJLPSJC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.62, ALogP 5.07, HBA 8, HBD 2, PSA 130.71, QED 0.31
Compound (SMILES): O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIKey: IIJQJWNGBILZCU-UHFFFAOYSA-N
Target: Tricarboxylate transport protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P53007
Assay: Binding affinity to human SLC25A1 assessed as dissociation constant
Measurement: Kd = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 356.74, ALogP 2.75, HBA 5, HBD 2, PSA 126.61, QED 0.63
Compound (SMILES): CC(C)(O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: QOHMJUIJGNZKHC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 486.42, ALogP 5.58, HBA 7, HBD 4, PSA 94.99, QED 0.32
Compound (SMILES): COC(=O)CCCCc1ccc(-c2cc3c(N(C)Cc4cccc(C)c4)ncnc3[nH]2)cc1
InChIKey: YQWOFWZSIWGGHQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 442.56, ALogP 5.46, HBA 5, HBD 1, PSA 71.11, QED 0.28
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCCC6)c5)cc24)CCCCC3)C1
InChIKey: YFRZXOHLZPTPDL-FTBISJDPSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 17.64 nM (pChEMBL 7.75)
Descriptors: MW 469.63, ALogP 5.23, HBA 5, HBD 2, PSA 84.14, QED 0.51
Compound (SMILES): C1=CC(c2nc(-c3cccnc3)no2)CC1
InChIKey: WFXUBESVLSWJQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human RPTEC assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 213.24, ALogP 2.57, HBA 4, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC3(N)CCCC3)nc21
InChIKey: OTMOCSYKUNYQGO-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 406.42, ALogP 3.2, HBA 8, HBD 3, PSA 106.57, QED 0.6
Compound (SMILES): O=c1c2nccnc2nc(SCc2nc3ccccc3[nH]2)n1CCc1ccccc1
InChIKey: DOGNERVBJHVVGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 414.49, ALogP 3.6, HBA 7, HBD 1, PSA 89.35, QED 0.34
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc(N(C)C(=O)NC4CC4)nc3c2)cn1
InChIKey: SJLBJWKUUHBIOS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.52, ALogP 3.33, HBA 6, HBD 1, PSA 83.48, QED 0.56
Compound (SMILES): COC(=O)NCC[C@@H]1Cc2cccc(c2)[C@@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)cn3)cc2=O)CCC[C@@H](C)C(=O)N1
InChIKey: QFDLZRZHPVGTMG-VGTADKHUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to FXIa (unknown origin) assessed as inhibition constant
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 671.12, ALogP 5.95, HBA 8, HBD 2, PSA 120.14, QED 0.26
Compound (SMILES): Cc1cc(=O)n2nc(N)c(/N=N/c3ccc(O)cc3)c2[nH]1
InChIKey: WCDCKBIYZYXJGY-WUKNDPDISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) incubated for 5 to 10 mins by fluorometric analysis
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 284.28, ALogP 2.03, HBA 7, HBD 3, PSA 121.13, QED 0.62
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cncc(C(N)=O)c2)s1
InChIKey: CVSYFIZEUDPTPD-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.39, ALogP 1.66, HBA 8, HBD 2, PSA 132.98, QED 0.7
Compound (SMILES): COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOCC(F)F)cc4)oc3n(Cc3c(F)cccc3F)c2=O)cc1
InChIKey: BBLASKBGGDQHQF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 88.51 nM (pChEMBL 7.050000190734863)
Descriptors: MW 655.61, ALogP 5.13, HBA 9, HBD 2, PSA 119.97, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4ccc(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)n4c3c2)cn1
InChIKey: RWVZOVTVZOCLKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to RIOK2 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 519.53, ALogP 4.95, HBA 6, HBD 2, PSA 74.66, QED 0.35
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccncn5)CC4)ccc3C2=O)C(=O)N1
InChIKey: CIBYAIJUOIICFR-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 419.49, ALogP 1.62, HBA 6, HBD 1, PSA 95.5, QED 0.76
Compound (SMILES): C[C@@H](Nc1ccc(-c2cncc(S(C)(=O)=O)c2)cn1)c1ccc(F)cc1
InChIKey: NNFHYFLLFJURIW-CYBMUJFWSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 371.44, ALogP 3.86, HBA 5, HBD 1, PSA 71.95, QED 0.74
Compound (SMILES): O=C(c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1)N1CCN(c2ccccc2)CC1
InChIKey: OWBAGCMYXKHRPJ-JYFHCDHNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 447.53, ALogP 4.57, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): COc1ccc(OC)c(NC2=C([N+](=O)[O-])C3(NN2)C(=O)Nc2ccc([N+](=O)[O-])cc23)c1
InChIKey: LKUBOYJFUVOZCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 42550 nM (pChEMBL 4.369999885559082)
Descriptors: MW 428.36, ALogP 1.43, HBA 10, HBD 4, PSA 169.93, QED 0.39
Compound (SMILES): CCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIKey: BAVHHHNVGFUUEW-IYSADAOCSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 799.87, ALogP 3.99, HBA 15, HBD 4, PSA 258.21, QED 0.08
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
InChIKey: XHXFZZNHDVTMLI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1 kinase domain
Measurement: Kd = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)c1cccc2c1CCC2
InChIKey: XMVULBOQAFDMOV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 281.35, ALogP 3.51, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): C=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2ncn(C)c2c1C#CCO
InChIKey: AFCYMBUDPUSDIK-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD1 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.4, ALogP 3.28, HBA 5, HBD 2, PSA 76.38, QED 0.48
Compound (SMILES): CNc1ncc2cc(-c3cc(Cl)ccc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: LWHNEYJBIRCBSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of full length NanoLuc fused SIK1 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 392.29, ALogP 3.55, HBA 6, HBD 2, PSA 85.83, QED 0.63
Compound (SMILES): O=C(O)c1cc2cc(NC(=O)[C@H](Cc3ccc(N4CCN(C5CCC(O)CC5)CC4=O)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2[nH]1
InChIKey: SJZJWAKZYDZIRR-RXTXSJHVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa by absorbance based analysis
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 795.26, ALogP 2.87, HBA 11, HBD 4, PSA 210.19, QED 0.15
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N(C)c3ccccc3)cc1)n2CCC(C)C
InChIKey: JIVUGVGICZGKIU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 526.68, ALogP 6.79, HBA 5, HBD 0, PSA 67.67, QED 0.23
Compound (SMILES): Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(Nc2cccnc2)nn1
InChIKey: XVSWTKVMBWTRFL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production preincubated for 1 hrs followed by nigericin addition measured after 3 hrs by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 346.31, ALogP 4.32, HBA 5, HBD 2, PSA 70.93, QED 0.74
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: FEQCTNZHNLEUIO-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 469.59, ALogP 2.31, HBA 10, HBD 4, PSA 132.37, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCCNC[C@H](O)COc2ccc3c(c2)OC(C)(C)CC3=O)cc1
InChIKey: KFSIEBDSBBTMDU-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 506.62, ALogP 2.53, HBA 8, HBD 3, PSA 123.19, QED 0.35
Compound (SMILES): Cc1ccccc1-n1cc(C(C)C)c2cc(-c3cn(C)c(C(C)(C)O)n3)c(F)cc2c1=O
InChIKey: GWMXFXJODPDSNG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate and CoQ6 as substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 433.53, ALogP 5.19, HBA 5, HBD 1, PSA 60.05, QED 0.48
Compound (SMILES): Nc1ccc2ccc(OCCOCCOCCOCCOc3ccc4ccc(N)nc4c3)cc2n1
InChIKey: NKXBCALRLNDYJV-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 478.55, ALogP 3.46, HBA 9, HBD 2, PSA 123.97, QED 0.26
Compound (SMILES): COc1ccc(-c2n[nH]c(C(=O)NCCc3ccc(C(=O)N4CCC4)cc3)n2)cc1OC
InChIKey: VLWCRDPWAOGYCX-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 2.31, HBA 6, HBD 2, PSA 109.44, QED 0.56
Compound (SMILES): CN(C)CCOc1ccc(Cl)cc1NC(=O)c1cc2c(ccn2C)cc1Cl
InChIKey: YLMVVXSCNHLBJI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to Nurr1 LBD (unknown origin) assessed as dissociation constant by Isothermal titration calorimetry
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 406.31, ALogP 4.68, HBA 4, HBD 1, PSA 46.5, QED 0.65