lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](COCc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: DSQFWMPIQBMOJL-WVGJEZMVSA-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 434.57, ALogP 4.34, HBA 6, HBD 2, PSA 75.61, QED 0.52
Compound (SMILES): CN(Cc1cccnc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: CMONSRVTJDHQHD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 346.39, ALogP 2.54, HBA 6, HBD 2, PSA 90.82, QED 0.58
Compound (SMILES): COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1N1CCC[C@H](OC)C1
InChIKey: QUANGCDVTQSWAW-HIFRSBDPSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged SOS1 (unknown origin) /His6-Tev tagged K-Ras G12C mutant (unknown origin) (1 to 169 residues) protein-protein interaction incubated for 30 mins by alphascreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 493.51, ALogP 5.29, HBA 7, HBD 1, PSA 72.4, QED 0.47
Compound (SMILES): CC(=O)c1nc(C(=O)NCc2ccc(N)cc2)cc2c1[nH]c1ccccc12
InChIKey: GHLTUADKENVDGK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293 cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 31860 nM (pChEMBL 4.5)
Descriptors: MW 358.4, ALogP 3.43, HBA 4, HBD 3, PSA 100.87, QED 0.38
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(CC)c3nccc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: ICFUYIJBKHSIQD-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 483.55, ALogP 2.76, HBA 9, HBD 2, PSA 148.95, QED 0.44
Compound (SMILES): C=C1CCC[C@H]2[C@](C)(CC[C@@]3(C)CC[C@H]([C@@H](C)C(=O)OC)OO3)[C@@H](C)CC[C@]12C
InChIKey: XZMSFDWECPXXRJ-PKQUCIBFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 406.61, ALogP 6.24, HBA 4, HBD 0, PSA 44.76, QED 0.31
Compound (SMILES): COc1cc(CNC(=O)CCCc2ccc(-c3ccccc3)s2)ccc1O
InChIKey: NBNNOQFZPSDKNP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.5, ALogP 4.77, HBA 4, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): C#CCN(C)CCCOc1cccc(NC(=O)c2cc(C(C)C)c(O)cc2O)c1Cl
InChIKey: BJTCFEBEKUDUBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of MAO A in mouse GL26 cells preincubated for 20 mins followed by 14C-labeled 5-hydroxytryptamine addition and measured after 20 mins by scintillation counter analysis
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 430.93, ALogP 4.46, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): Nc1nn(-c2nc(Nc3ccccc3F)nc3[nH]ccc23)c2ccccc12
InChIKey: AZCWGVWPUYKTBY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 359.37, ALogP 3.76, HBA 6, HBD 3, PSA 97.44, QED 0.46
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1ccc(F)cc1
InChIKey: QGPNYICYKMMCCY-SNAWJCMRSA-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 assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 611.74, ALogP 6.71, HBA 8, HBD 1, PSA 108.21, QED 0.21
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PYNRDAGAJCQZOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 532.03, ALogP 1.53, HBA 5, HBD 2, PSA 142.05, QED 0.45
Compound (SMILES): CNC(=O)[C@@H]1CC[C@@H](n2c(-c3ccc4cnccc4c3)nc3ccc(C(=O)NCc4ccccc4)cc32)C1
InChIKey: SGAYXUYUFIVYBY-ZEQKJWHPSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 503.61, ALogP 5.27, HBA 5, HBD 2, PSA 88.91, QED 0.33
Compound (SMILES): CC1=NN(c2ccc(C)cc2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JCHMBMKFELRULG-CAPFRKAQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 337.1 nM (pChEMBL 6.46999979019165)
Descriptors: MW 371.42, ALogP 1.83, HBA 6, HBD 2, PSA 117.22, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4ccnc(Cl)c4)cc23)cc1
InChIKey: YLSFXAQJEUJURI-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.92, ALogP 4.55, HBA 7, HBD 1, PSA 84.84, QED 0.49
Compound (SMILES): CCNc1cccc(Nc2c(CC)cccc2CC)n1
InChIKey: INMRKBDZTKEPHM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 269.39, ALogP 4.38, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): CC(C)c1ccc(-n2nc(N)c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: VBCMLYWXLCNRMV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 469.55, ALogP 3.74, HBA 7, HBD 4, PSA 140.95, QED 0.3
Compound (SMILES): CCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(cnn4CCN4CCOCC4)c3)n2)c2ccccc21
InChIKey: DUNVNTWUHVKIKZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 531.64, ALogP 3.72, HBA 10, HBD 1, PSA 107.17, QED 0.32
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2C[C@@H]3CC[C@H]2O3)s1
InChIKey: GOODKCZAIKJEAK-XZJROXQQSA-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 473.94, ALogP 3.92, HBA 9, HBD 1, PSA 108.35, QED 0.54
Compound (SMILES): CO[C@@H]1CCCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: WFOMWAYINPJPDX-CJKKJBIBSA-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 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): O=C1C(NCCc2c[nH]c3ccccc23)=C(Cl)C(=O)c2ncccc21
InChIKey: RMLBSODULWIGPL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 351.79, ALogP 3.22, HBA 4, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3cc(Cl)c(F)cc3C(=O)[O-])nn2)c1.[Li+]
InChIKey: BFMYUYLNGGJVOE-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 385.74, ALogP 2.88, HBA 6, HBD 2, PSA 120.9, QED 0.71
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc5c(c4)OCCCO5)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: IVOHOWZOJLREFL-CMCWBKRRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 507.51, ALogP 0.83, HBA 12, HBD 4, PSA 171.8, QED 0.31
Compound (SMILES): O=C(c1ccc2cnc(NC3CCOCC3)cc2n1)N1CCCCC1
InChIKey: KTPASJWDQFTPLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 340.43, ALogP 2.85, HBA 5, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCN)n3)ccc2C1
InChIKey: FSQMUFXJBGUUNZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 38.25 nM (pChEMBL 7.420000076293945)
Descriptors: MW 452.48, ALogP 2.66, HBA 7, HBD 4, PSA 116.4, QED 0.51
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(CN5CCCC5)c(C(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: WYQXKLIBCVBVLL-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 584.57, ALogP 7.44, HBA 6, HBD 2, PSA 84.95, QED 0.21
Compound (SMILES): O=C(NCc1ccc2[nH]ccc2c1)N1CC(COc2ccc(C(F)(F)F)c(F)c2)C1
InChIKey: GHWCSAQAPKKBKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.39, ALogP 4.55, HBA 2, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): O=c1[nH]cnc2ccc([N+]3=Cc4ccccc4CC3)cc12
InChIKey: DMKWFTDMKSRUHY-UHFFFAOYSA-O
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 276.32, ALogP 2.24, HBA 2, HBD 1, PSA 48.76, QED 0.69
Compound (SMILES): CNCCN(C)Cc1sc(-c2ccc(N3CCOCC3)cc2)nc1-c1ccc(OC)cc1.Cl
InChIKey: JKAWWQQRGKSPBP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]SAM from PRMT1 (unknown origin) preincubated for 15 mins followed by [3H]SAM addition measured after 60 mins by radiometric/luminescence based assay
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 452.62, ALogP 3.97, HBA 7, HBD 1, PSA 49.86, QED 0.53
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc([C@@H]3CCCO3)cc2)cc1.Cl
InChIKey: JOLYJKOOSYIUJC-BCYKAPFJSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 485.63, ALogP 5.1, HBA 5, HBD 1, PSA 77.68, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: VETSHXIGEOIXLK-XWYJQUFZSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1883.13
Compound (SMILES): O=C1NC(N[C@H]2C3CC4CC2C[C@](O)(C4)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JFDRONLMXPRQPP-MEODAHEFSA-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 394.5, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](NC(C)=O)CSCC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CNC1=O
InChIKey: FGQYYBGQTGCTAW-AYQRCBCBSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP assessed as beta-casein digestion using beta-casein/FITC casein as substrate incubated for 24 hrs
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 786.88, ALogP -2.6, HBA 11, HBD 8, PSA 263.86, QED 0.15
Compound (SMILES): CCOc1cccc(Nc2cc(NC)n3ncc(C(=O)N[C@@H]4CCN(C)C4=O)c3n2)n1
InChIKey: XFGPGTRHNMKJSB-CYBMUJFWSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 (unknown origin) by scintillation proximity assay
Measurement: IC50 < 254 nM (pChEMBL 6.59499979019165)
Descriptors: MW 424.47, ALogP 1.27, HBA 9, HBD 3, PSA 125.78, QED 0.52
Compound (SMILES): Cc1ccc([C@H]2C[C@@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O.Cl
InChIKey: CQKFXYUMOBQSLF-DNQUPCEMSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 451.57, ALogP 6.48, HBA 3, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): C/C=C/C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c2c(cnn2CCN(C)C)c1
InChIKey: FXUOCQOBDRFPIH-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.6, ALogP 4.8, HBA 8, HBD 2, PSA 92.9, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3ccc4ccccc4c3)nc2N)cc1
InChIKey: FKIUJBYZKBKRCY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 477.53, ALogP 3.77, HBA 7, HBD 4, PSA 140.95, QED 0.27
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3ccc(OC)cc3)nc2C)ccc1OC
InChIKey: JWZQGUDNARTDLT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.65, ALogP 4.35, HBA 7, HBD 1, PSA 97.83, QED 0.44
Compound (SMILES): O=C(C#Cc1ccccc1)Nc1cc(-c2ncc[nH]2)ccc1OCC1CCCC1
InChIKey: RKBZFSLRVDPBOO-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 7.36 nM (pChEMBL 8.130000114440918)
Descriptors: MW 385.47, ALogP 4.64, HBA 3, HBD 2, PSA 67.01, QED 0.63
Compound (SMILES): CN(CCN)Cc1cncc(-c2ccc(NS(=O)(=O)C3CC3)cc2)c1
InChIKey: WQJSBULUVBOUQS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 1798 nM (pChEMBL 5.75)
Descriptors: MW 360.48, ALogP 2.04, HBA 5, HBD 2, PSA 88.32, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(I)cc5)cc4)ccc3[nH]1)CC2
InChIKey: YGVZQUSSABXDCM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 657.51, ALogP 6.91, HBA 4, HBD 2, PSA 83.66, QED 0.19
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCCN(C)C)CC2)n1
InChIKey: LINNWTQBNLSYFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 592.74, ALogP 3.3, HBA 11, HBD 0, PSA 75.02, QED 0.36
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Br)c1ccccc1O
InChIKey: WLYLQZCAJRJHCZ-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 321.14, ALogP 4.19, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CC#Cc1cc(NC(=O)c2ccc(-n3ccc(C#N)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: YWGYHVCMSWKZIP-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 35030 nM (pChEMBL 4.460000038146973)
Descriptors: MW 389.35, ALogP 2.6, HBA 6, HBD 2, PSA 120.9, QED 0.66
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)n1
InChIKey: RMCIZYZLJFBTLE-TZMCWYRMSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 506.31, ALogP 4.6, HBA 5, HBD 3, PSA 100.55, QED 0.5
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCC23COC3)s1
InChIKey: UNBRJRUIGFWRBT-MRXNPFEDSA-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 473.94, ALogP 3.78, HBA 9, HBD 1, PSA 108.35, QED 0.54
Compound (SMILES): CCN(c1ccc(OC)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1
InChIKey: AWHHRNMFBYJONG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 544.63, ALogP 4.29, HBA 8, HBD 1, PSA 106.78, QED 0.35
Compound (SMILES): Cc1ccc2c(C(=O)C(F)(F)F)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
InChIKey: NETHHHPDOAZVPG-UHFFFAOYSA-M
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as reduction in orexin-A induced calcium level at 10 uM incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.27, ALogP 3.09, HBA 3, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): CN(C)CCCOc1ccc(CNc2ccccc2Oc2ccccc2)cc1
InChIKey: XRHJCISXRYCAPM-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 376.5, ALogP 5.42, HBA 4, HBD 1, PSA 33.73, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(-n2nc3ccccc3c2Cc2coc(C)n2)cn1
InChIKey: MHJFUORASOIQMT-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.45, ALogP 4.15, HBA 6, HBD 0, PSA 59.98, QED 0.52
Compound (SMILES): COc1cc(-n2ncc3cc(NC(=O)c4ccccc4)ccc32)cc(OC)c1OC
InChIKey: RCOHPINGAIXPEL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 403.44, ALogP 4.3, HBA 6, HBD 1, PSA 74.61, QED 0.52
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3C)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: PDSNMDBJQRQXMX-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 = 990 nM (pChEMBL 6)
Descriptors: MW 449.55, ALogP 4.09, HBA 6, HBD 0, PSA 64.01, QED 0.59
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)Nc2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)C(C)(C)C)cc1
InChIKey: WRRLGMJRGJIFKI-IQCJMTHFSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 947.13, ALogP 8.14, HBA 11, HBD 7, PSA 223.43, QED 0.05
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1cccc(NC(=N)N)c1)N(C)S(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](C(N)=O)c1ccccc1
InChIKey: YPDZIFVANFHCDE-KKUQBAQOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 18870 nM (pChEMBL 4.71999979019165)
Descriptors: MW 607.74, ALogP 1.77, HBA 6, HBD 6, PSA 200.57, QED 0.13
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CCXORUZPBYUVHN-LWRPMJQVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1709.17
Compound (SMILES): Cc1ccc(NC(=O)NCc2ccccc2C(=O)NC2CCC(=O)NC2=O)cc1Cl
InChIKey: JTJHLVXCCRSPRO-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.88, ALogP 2.51, HBA 4, HBD 4, PSA 116.4, QED 0.55
Compound (SMILES): COc1ccccc1CCNCc1cccc(OC)c1OCc1ccccc1
InChIKey: WUZWEFHPBMKKNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.48, ALogP 4.62, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc5c(c4)C(C)(C)OC5)nc3c2)cnc2c1NCCO2
InChIKey: UUVGYKHBHXIMIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 439.52, ALogP 5.31, HBA 7, HBD 2, PSA 81.19, QED 0.45
Compound (SMILES): CNc1ccc2ccc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: KBGVQKBVRSHTTD-AIFLQVKLSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 517.53, ALogP 2.24, HBA 11, HBD 4, PSA 158.03, QED 0.27
Compound (SMILES): OCC(CO)Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: OBJJYODUILMCGP-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.39, ALogP 4.16, HBA 8, HBD 5, PSA 115.22, QED 0.3
Compound (SMILES): CN(C)C[C@H](O)Cn1c2ccccc2c2ccccc21
InChIKey: PRJKISUGFXPPMT-ZDUSSCGKSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 268.36, ALogP 2.72, HBA 3, HBD 1, PSA 28.4, QED 0.79
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3n2)n1-c1ccnc(NC2CCCCC2)n1
InChIKey: YAYHNPYFBMMMLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.5, ALogP 4.69, HBA 7, HBD 1, PSA 92.31, QED 0.51
Compound (SMILES): COC(=O)c1ccc(/C=C2/C(=O)N(c3nc(-c4ccc(C)cc4)cs3)N=C2C)cc1
InChIKey: AIUKFRIZQJGGMF-XDHOZWIPSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 417.49, ALogP 4.71, HBA 6, HBD 0, PSA 71.86, QED 0.46
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CCC1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
InChIKey: UTWSLWJUALGONQ-SKKKGAJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 681.88, ALogP 1.26, HBA 8, HBD 7, PSA 222.97, QED 0.11
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(cnn4CCNC(=O)Nc4cccc(F)c4)c3)ccc2[nH]1
InChIKey: GXCHSQNEJRWCLM-IBGZPJMESA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 554.63, ALogP 5.11, HBA 6, HBD 4, PSA 119.97, QED 0.21
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cn1
InChIKey: RCEHKCAQWBIRAX-VQIMIIECSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 466.52, ALogP 3.14, HBA 6, HBD 2, PSA 113.1, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc[nH]4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: RCFXDPWJSHXBSM-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 500.52, ALogP 2.73, HBA 9, HBD 3, PSA 153.28, QED 0.35
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(SCCSc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: PYIQOHVNRMUZJL-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 809.93, ALogP 12.39, HBA 4, HBD 0, PSA 14.24, QED 0.07
Compound (SMILES): C[C@](O)(Cn1nnc2cc(-c3ccc(F)cc3)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: ABPDMQZBKSNUIP-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.43, ALogP 4.52, HBA 6, HBD 2, PSA 103.83, QED 0.41
Compound (SMILES): CC1(C(=O)n2nc(-c3ccccn3)cc2NCc2ccc(Cl)s2)CCOCC1
InChIKey: BQWCAFQHPZYVRU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.93, ALogP 4.73, HBA 7, HBD 1, PSA 69.04, QED 0.65
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(CN4CCCCC4)c4ccccc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: TVRAAYOKHQQPMQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 573.5, ALogP 6.8, HBA 6, HBD 3, PSA 107.55, QED 0.21
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)c(Cl)c1
InChIKey: PHJCNRVKEGNLFA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 489.19, ALogP 6.92, HBA 5, HBD 0, PSA 48.01, QED 0.28
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)N(Cc1cccc(OC)c1)/C(=C/C(C)=O)S2
InChIKey: BUGGRHRBCOOWND-MYYYXRDXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 2195 nM (pChEMBL 5.659999847412109)
Descriptors: MW 468.62, ALogP 6.3, HBA 6, HBD 1, PSA 67.87, QED 0.31
Compound (SMILES): CCOCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1ccc(Cl)cc1F
InChIKey: NLKWPAPHRJUWLZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 16.64 nM (pChEMBL 7.78000020980835)
Descriptors: MW 427.86, ALogP 4.27, HBA 4, HBD 2, PSA 76.24, QED 0.44
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc(-c2ccc(C(F)(F)F)cc2)c(C(=O)N[C@H](C(=O)N(C)C)c2cccc(C(F)(F)F)c2)c1
InChIKey: JLSVIQMHDYJDNJ-SANMLTNESA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 588.55, ALogP 6.96, HBA 3, HBD 2, PSA 78.09, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(C#N)cc2)c1
InChIKey: BMDNEOBUTJCILK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.57, ALogP 5.55, HBA 3, HBD 2, PSA 85.91, QED 0.43
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc5ccccc5n4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: JVVPGWZCJBHOAK-CMCWBKRRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 486.49, ALogP 1.22, HBA 11, HBD 4, PSA 166.23, QED 0.29
Compound (SMILES): O=C1CCCN1Cc1ccc(Nc2ncnc3sccc23)cc1
InChIKey: YJTSXDVYERZAJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.41, ALogP 3.56, HBA 5, HBD 1, PSA 58.12, QED 0.8
Compound (SMILES): O=C(NCc1cn2cc(CNCc3ccccc3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: UZWLUCFKASKUJT-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.49, ALogP 2.56, HBA 7, HBD 2, PSA 92.8, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
InChIKey: ACCOQUITGBZNIB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 618.74, ALogP 6.08, HBA 10, HBD 2, PSA 125.47, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2CN(C(=O)c3cccnc3)CCN2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: BMEMCXAAHJTJOT-QFIPXVFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.37, ALogP 4.37, HBA 5, HBD 1, PSA 74.77, QED 0.58
Compound (SMILES): CCNc1nc(Nc2c(CC)cccc2CC)ccc1C
InChIKey: JEKRDQZUMZBMFX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 283.42, ALogP 4.69, HBA 3, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cccc(F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIKey: LDMCPVYUMQBPDJ-SQQLFYIASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 491.39, ALogP 3.78, HBA 6, HBD 2, PSA 68.18, QED 0.59
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: PBVAHEBIEXXNNA-CRMJKIRDSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.4, ALogP 1.89, HBA 6, HBD 2, PSA 81.18, QED 0.77
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)c2ccc(C(=O)N3CCC(CCCCNC(=O)/C=C/c4cccnc4)CC3)cc2)C(C)(C)C)cc1
InChIKey: GKTBNRIAPSRNLT-INIVRFOBSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1017.35
Compound (SMILES): COc1ccc2nccc(C(O)C[C@H]3CC[C@H](NCc4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: RCLQISQKEHCDJQ-CCCGKPSOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 506.39, ALogP 5.45, HBA 5, HBD 2, PSA 67.27, QED 0.42
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2CC(c3ccccc3)=CC2=O)C2(CCCC2)C1
InChIKey: DKVVFMSQILENFN-WVXBCFDCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 478.68, ALogP 5.04, HBA 3, HBD 1, PSA 60.85, QED 0.62
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIKey: YBULXGWCOWTMLE-PHJSPYNASA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 in human HEK-Blue hTLR4 cells assessed as NF-kappaB activation incubated for 48 hrs by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 172.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1444.06
Compound (SMILES): COc1cccc(-c2nc(Cc3ccc(CCCO)cc3)ccc2OC(F)F)c1
InChIKey: STSPKSWUZSKPCG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 4.87, HBA 4, HBD 1, PSA 51.58, QED 0.56
Compound (SMILES): C[C@H](O)C(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: SQOLAIUZCKYPCQ-RRQGHBQHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 478.52, ALogP 3.19, HBA 7, HBD 4, PSA 116.4, QED 0.52
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)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: CMRQPVJKSBGWDK-XUSCSWOFSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 885.28, ALogP 3.13, HBA 8, HBD 6, PSA 234.17, QED 0.13
Compound (SMILES): CC(C)(C)C(=O)n1nc(C2CCOCC2)c(F)c1NCc1ccc(Cl)s1
InChIKey: LFTQATCWOMTQEU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.92, ALogP 4.93, HBA 6, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(C#N)cc4)o3)[C@H]2SC1
InChIKey: SQUYPECYPKOYGV-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.46, ALogP 2.27, HBA 7, HBD 2, PSA 132.87, QED 0.61
Compound (SMILES): O=C(O)c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: HAJZIYOAOZVAIJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)nn23)cc1OC.Cl
InChIKey: UFLIZALWCDRJMZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 500.56, ALogP 3.05, HBA 8, HBD 1, PSA 101.3, QED 0.43
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccc(Br)cc2)cc1.[I-]
InChIKey: YDLMLSPYIWRZJE-USRGLUTNSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 403.38, ALogP 5.87, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIKey: HUXWVMXMMHUYLB-FQEVSTJZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 465.89, ALogP 4.34, HBA 6, HBD 2, PSA 121.42, QED 0.54
Compound (SMILES): C=CC(=O)NC1CC2(CC(NCc3cccc(C(F)(F)F)c3)C2)C1
InChIKey: VGHCVKJKKGVVNW-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 mediated gene transcription in human MCF7 cells incubated overnight by luciferase reporter assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 338.37, ALogP 3.41, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): C[C@H](NC1(C)CCC1)c1cc(Cl)c2c(c1)C(=O)N(c1cccc([C@]3(c4nncn4C)C[C@H](F)C3)c1)C2
InChIKey: OHIWAMBAFXDJCL-HPORLSDASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotin-tagged Cbl-b (unknown origin) assessed as reduction in LCK ubiquitination using His-LCK as substrate preincubated for 60 mins followed by substrate addition in presence of ATP, MgCl2 and measured after 90 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.04, ALogP 5.64, HBA 5, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): Cn1cc(-c2cc(C(N)=O)nc3cc(CN4CCOC(C(F)(F)F)C4)ccc23)cn1
InChIKey: PUIAIYDBFPDZPF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.41, ALogP 2.5, HBA 6, HBD 1, PSA 86.27, QED 0.7