lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CNC(=O)C1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: AYTIPFHOSNFHGV-WZUFQYTHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 1.24, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): Cc1sc2ncnc(Nc3ccc(S(C)(=O)=O)cc3)c2c1C
InChIKey: UXMAGXFPGOQWOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.44, ALogP 3.46, HBA 6, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccccc3)c2)cc1
InChIKey: GHLAEROLYBFYMD-VAWYXSNFSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 4.69, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): [2H]C([2H])([2H])n1nc(-c2ccc(N[C@H]3CCN(C(=O)[C@H](C)c4cc(OC)ncc4F)C3)nc2C)nc1C(F)F
InChIKey: ADBIDSWNOQWYKU-SOWWTSDBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 489.5, ALogP 3.48, HBA 8, HBD 1, PSA 98.06, QED 0.54
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccon4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: ZTLWGLNXRFIPNJ-MOROJQBDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 426.39, ALogP -0.34, HBA 12, HBD 4, PSA 179.37, QED 0.34
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccccc1
InChIKey: VWNUHTBUXQXDBB-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 490.67, ALogP 4.27, HBA 6, HBD 2, PSA 70.83, QED 0.37
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: MJANGTUIFKVXII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 304.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 503.01, ALogP 5.13, HBA 4, HBD 3, PSA 93.36, QED 0.35
Compound (SMILES): COc1ccc(-c2cc3c(N(C)Cc4ccccc4)ncnc3[nH]2)cc1
InChIKey: RPSRSUPHEANJKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 344.42, ALogP 4.27, HBA 4, HBD 1, PSA 54.04, QED 0.59
Compound (SMILES): Cc1ccc(C2=C(n3ncnn3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: IERWEYNCQFSZRS-QFIPXVFZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 525.45, ALogP 5.05, HBA 6, HBD 1, PSA 81.93, QED 0.35
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)Nc1cc(Br)ccc1N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: SNJYCIJQXGAORQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 535.42, ALogP 5.39, HBA 5, HBD 2, PSA 72.57, QED 0.36
Compound (SMILES): CCOc1ccc(Cc2nc3cc(OC(=O)N(C)CC)ccc3n2CCC(C)C)cc1
InChIKey: DSUFSIAYUSFOGS-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 423.56, ALogP 5.52, HBA 5, HBD 0, PSA 56.59, QED 0.45
Compound (SMILES): COc1cccc(-c2ccccc2NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: IYJHSZYHBWQPAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474.61, ALogP 4.7, HBA 5, HBD 2, PSA 66.07, QED 0.44
Compound (SMILES): COc1ccc(/N=N/c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2Cl)c(Cl)c1
InChIKey: VKXWSJPRAATCOB-UUQOLVESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in presence of illumination with 380 nm light by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.32, ALogP 6.65, HBA 5, HBD 2, PSA 89.07, QED 0.25
Compound (SMILES): COc1ccc(/C=C/P(=O)([O-])[O-])c(Sc2c[nH]c3c(=O)[nH]cnc23)c1.[Na+].[Na+]
InChIKey: YYHZKUSGGQXFFR-SFKRKKMESA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 379.33, ALogP 2.56, HBA 5, HBD 4, PSA 128.3, QED 0.5
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2cc(Cl)ccc2F)[C@H]1c1ccc(Cl)cc1
InChIKey: RNJLHNATDYXUDR-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 3651 nM (pChEMBL 5.440000057220459)
Descriptors: MW 602.53, ALogP 6.23, HBA 5, HBD 4, PSA 113.68, QED 0.24
Compound (SMILES): Nc1cc(NCCn2cccn2)c2ccccc2n1
InChIKey: UPIKSDHRJMXJHG-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-1beta release incubated for 24 hrs
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.31, ALogP 2.13, HBA 5, HBD 2, PSA 68.76, QED 0.75
Compound (SMILES): Cn1ncc2c(NC3CC(CO)(CCl)C3)nc(NCC(N)c3ccccc3)nc21
InChIKey: IZLVCTDHRJBCFO-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.93, ALogP 2.27, HBA 8, HBD 4, PSA 113.91, QED 0.42
Compound (SMILES): N#Cc1ccc(COc2cccc(N3C=NN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: CAYAVPDRUBTIOC-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 555.57, ALogP 3.77, HBA 10, HBD 1, PSA 129.1, QED 0.33
Compound (SMILES): Cc1c(CN2CCCC(C(=O)N[C@H](Cn3cncn3)C(=O)OC(C)C)C2)cccc1-c1ccccc1
InChIKey: FEHXNEUBDUJFMU-JUERFOTFSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of CYP51 in Candida albicans SC5314 using lanosterol as substrate incubated for 60 mins by HPLC analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 489.62, ALogP 3.6, HBA 7, HBD 1, PSA 89.35, QED 0.46
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(n2)CCN(S(=O)(=O)CCC(=O)O)C3)cc1C#N
InChIKey: GLRJJZWFBRENLF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 459.52, ALogP 2.48, HBA 7, HBD 1, PSA 129.82, QED 0.61
Compound (SMILES): Cc1cc(N)nc2cccc(OCCOCCOc3cccc4nc(N)ccc34)c12
InChIKey: VPMNPGBGYNQPDQ-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-tag cleaved human p47phox (151 to 386 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins in presence of 0.005% Tween20 and 2% DMSO by fluorescence polarization assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 404.47, ALogP 3.73, HBA 7, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)cc1
InChIKey: OYRHVLHXZXDTIQ-KEBDBYFISA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 333.42, ALogP 3.91, HBA 5, HBD 2, PSA 58.86, QED 0.44
Compound (SMILES): [3H]C([3H])([3H])C([3H])([3H])C(=O)NC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: MGUWMYZSBBTPMS-CGKQETKWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to SP-FLAG tagged human histamine H3 receptor expressed in HEK293T cells assessed as kinetic dissociation constant incubated for 30 mins by scintillation counting analysis
Measurement: Kd = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 387.57, ALogP 3.43, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): O=C(CCOCCOCCOCCOCCC(=O)NCC(=O)NC(CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)NCC(=O)NC(CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O
InChIKey: KNKIFVFRPHNODC-UHFFFAOYSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to Poly-his tagged SARS-CoV-2 Wuhan Spike protein RBD assessed as dissociation constant incubated for 15 mins by MST analysis
Measurement: Kd = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 2903.12
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOc1ccc(-c2cc(=O)c3c(OCc4ccccc4)cccc3o2)cc1
InChIKey: SDKMJQOXCCAZPB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide as substrate incubated for 20 to 60 mins followed by substrate addition by spectrophotometric Ellman method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 531.61, ALogP 5.96, HBA 7, HBD 1, PSA 96.23, QED 0.24
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)cc1OC
InChIKey: FFVBCPCSHYDMLQ-UFFVCSGVSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.45, ALogP 3.61, HBA 7, HBD 2, PSA 77.32, QED 0.41
Compound (SMILES): N#CC1CCC(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIKey: VASPHUGEFQGYQL-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.57, ALogP 2.96, HBA 5, HBD 1, PSA 93.51, QED 0.72
Compound (SMILES): COc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: DFIXSMFGGXZVOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 544.61, ALogP 2.08, HBA 8, HBD 3, PSA 171.12, QED 0.39
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(OC(=O)CCc2ccccc2)CCC3)CC1
InChIKey: IZCNVFLKUSJDOE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain assessed as inhibition constant by competition binding assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 406.57, ALogP 4.77, HBA 4, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(S(C)(=O)=O)cc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: QNACTZILTTXFFZ-YHXULCDRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of androgen receptor degradation in human LNCaP cells incubated for 24 hrs by ELISA
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 533.74, ALogP 5.81, HBA 5, HBD 1, PSA 81.06, QED 0.5
Compound (SMILES): OC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cncs3)nn2)[C@H]1O
InChIKey: FZJNVIVWLZPBGW-RDZAWVCESA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 493.37, ALogP 2.62, HBA 10, HBD 3, PSA 113.52, QED 0.47
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ncc(C3CC3)s2)=C1c1nnn[nH]1
InChIKey: PIOXSBAKMRVPHB-NRFANRHFSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 576.5, ALogP 5.28, HBA 7, HBD 2, PSA 105.68, QED 0.28
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@H]5COCCN5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: OXDQXRVWDYGAHX-XPCYEKABSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells expressed in Drosophila S2 expression system assessed as reduction in IL-6 level measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 532.69, ALogP 2.54, HBA 9, HBD 2, PSA 102.13, QED 0.52
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3cncc(F)c3)c2c1)c1ccc(F)cc1
InChIKey: UWHWTQBHEYLRRJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 2897 nM (pChEMBL 5.539999961853027)
Descriptors: MW 350.33, ALogP 4.16, HBA 3, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCNCC3)n2)c1
InChIKey: IMKKCBWGEOBKMB-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 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 483.42, ALogP 4.81, HBA 7, HBD 3, PSA 78, QED 0.45
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1c1cc(C(F)(F)F)cc(C(F)(F)F)n1)c1ccc(F)cc1
InChIKey: BJOIPSXLPMGHHM-AWEZNQCLSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of POLQ PD (unknown origin) (1819 to 2590 residues) incubated for 15 mins by luminescence based analysis
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 435.34, ALogP 4.89, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3cncc(F)c3)c2c1)c1ccco1
InChIKey: IWQPRLUPWBDRRC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 322.3, ALogP 3.61, HBA 4, HBD 2, PSA 83.81, QED 0.6
Compound (SMILES): Cn1cc(-c2ccnc(Nc3cc(OCCOCCn4ccnc4[N+](=O)[O-])ccc3F)n2)c2ccccc21
InChIKey: TXRXRLXLUBWTKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 7662 nM (pChEMBL 5.119999885559082)
Descriptors: MW 517.52, ALogP 4.72, HBA 10, HBD 1, PSA 122.16, QED 0.15
Compound (SMILES): CCOC(=O)C(Cn1cncn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: XFOBVIZOZZJISS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 384.44, ALogP 2.44, HBA 7, HBD 1, PSA 95.34, QED 0.77
Compound (SMILES): NC(=O)c1cccc(C#CCN(C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)C(=O)CC2CCCCC2)c1
InChIKey: XDWOMSRATGFYHP-KQPVPGJTSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 564.09, ALogP 3.32, HBA 7, HBD 3, PSA 134.57, QED 0.3
Compound (SMILES): CCCN(CCCCOc1ccc2c(c1)NC(=O)CC2)Cc1cc2cccc(OCC)c2o1
InChIKey: PUDXOWVJXPKQPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.58, ALogP 5.79, HBA 5, HBD 1, PSA 63.94, QED 0.35
Compound (SMILES): COc1ccc(OCCc2ccc[n+]([O-])c2)c2ccccc12
InChIKey: XCFGWFOWNCXBRL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 295.34, ALogP 3.1, HBA 3, HBD 0, PSA 45.4, QED 0.54
Compound (SMILES): C=CC(=O)NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1
InChIKey: IHMNHCKSGIIMJX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of human UCHL3 incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 327.35, ALogP 2.26, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1ccccc1Cl
InChIKey: YYFDXNFZFADDJN-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 582.53, ALogP 6.56, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(OC)c(C#N)c1
InChIKey: UBFNQXASZXCUFE-QTQZEZTPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 503.54, ALogP 0.08, HBA 12, HBD 3, PSA 175.72, QED 0.38
Compound (SMILES): N#Cc1ccc(NC(=O)c2cc(C=O)n3c2CCCC3)c2cc(O)ccc12
InChIKey: BXKKQOBMSRNNSV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotin-tagged Histone H3 and 3H-SAM as substrate incubated for 1 hrs by TopCount scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 359.39, ALogP 3.62, HBA 5, HBD 2, PSA 95.12, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(CNCC(O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: GNMVSYOKROHOMO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.59, ALogP 4.38, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: HPTVZCOLBBFDMI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 616.04, ALogP 7.61, HBA 7, HBD 2, PSA 97.84, QED 0.18
Compound (SMILES): Cc1noc(-c2ccc(S(=O)(=O)N3CCN(C[C@H](C)Nc4ncnc5c(C(F)(F)F)cccc45)CC3)s2)c1C
InChIKey: YICUWFHDEOQRIL-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 580.66, ALogP 4.79, HBA 9, HBD 1, PSA 104.46, QED 0.33
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4cccc5c4CCCC5)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: WECBCIAAFCZAPM-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 565.63, ALogP 4.28, HBA 9, HBD 2, PSA 137.49, QED 0.34
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2ccnc2)cc1=O
InChIKey: HEMONLHVVQNSEO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: To determine the plasma kallikrein inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of a peptidic plasma kallikrein substrate to determine the enzymatic activity of human plasma kallikrein. Here, plasma kallikrein cleaves from the peptic plasma kallikrein substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM Tris/HCl pH 7.4; 100 mM sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 μl of plasma kallikrein from Kordia (0.6 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the substrate H-Pro-Phe-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 547.02, ALogP 4.47, HBA 9, HBD 1, PSA 105.2, QED 0.29
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(C(F)(F)F)cc1
InChIKey: UXINBEIPAXYDLI-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 488.5, ALogP 3.58, HBA 8, HBD 1, PSA 89.98, QED 0.41
Compound (SMILES): O=C1C(COCc2cc(O)cc(Cl)c2O)=C[C@@H](O)[C@@H](O)[C@@H]1Cl
InChIKey: IDKVGDWBXBDEBC-JTNHKYCSSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as inhibition constant using beta-PNPG as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 349.17, ALogP 1.11, HBA 6, HBD 4, PSA 107.22, QED 0.48
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(S(N)(=O)=O)cc4)cc23)c1
InChIKey: HNJOCLQAHHIZPS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra TR-FRET assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 407.5, ALogP 3.22, HBA 5, HBD 2, PSA 104.97, QED 0.53
Compound (SMILES): CCC(=O)c1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: APKFBEHFIOOIKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of N-terminal GST tagged BLK (1 to 505 end residues) (unknown origin) expressed in Sf21insect cells by time resolved fluorescence based assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 547.54, ALogP 6.64, HBA 6, HBD 3, PSA 113.08, QED 0.21
Compound (SMILES): CC(C)(C)OC[C@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: UKWWUFBDIVBOBD-LOHYDARVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.54, ALogP 4.27, HBA 6, HBD 2, PSA 75.61, QED 0.6
Compound (SMILES): Cc1cc(/C=N/O)c(O)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: ALUSQOVFJVQNKF-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with paraoxon for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.41, ALogP 2.74, HBA 7, HBD 2, PSA 102.44, QED 0.36
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCCN)cc1
InChIKey: HHCSUZSKZYYKIW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.58, ALogP 3.67, HBA 7, HBD 3, PSA 94.78, QED 0.37
Compound (SMILES): COCCN(c1ccc(F)cc1)[C@@H]1CCCC[C@]1(O)C(F)(F)F
InChIKey: QMNDHOHVKPZQCS-HUUCEWRRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 335.34, ALogP 3.51, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)NO)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: GIQWZLDVTXOONF-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 549.59, ALogP 3.26, HBA 10, HBD 4, PSA 161.63, QED 0.13
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(c1)CCN2Cc1ccc(C(=O)O)cc1
InChIKey: GQDXUUPPUVENDK-XMURTRJZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.59, ALogP 5.29, HBA 3, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCN(C(C)C)CC5)C4)cc3OC)c12
InChIKey: XPVSJDHDRXMYNB-QFIPXVFZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 534.71, ALogP 4.1, HBA 10, HBD 3, PSA 127.24, QED 0.33
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])O[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2.[Na+]
InChIKey: LDMRGIYMIDBUNG-OZWXPUTRSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Non-competitive antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response by measuring 6-OAU EC50 at 30 nM incubated for 10 mins by calcium mobilization based schild analysis (Rvb = 0.217 microM)
Measurement: EC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 472.54, ALogP 7.01, HBA 5, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): COc1cc(Cl)ccc1C(=O)Nc1cnc2[nH]cc(-c3cccnc3)c2c1
InChIKey: DVPXOOJKYAVKSZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 2036 nM (pChEMBL 5.690000057220459)
Descriptors: MW 378.82, ALogP 4.54, HBA 4, HBD 2, PSA 79.9, QED 0.55
Compound (SMILES): Cc1nc[nH]c1/C=C1\C(=O)Nc2ccc(NCc3cc(F)cc(F)c3)cc21
InChIKey: CQUKHMMQCXGMHL-IUXPMGMMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.37, ALogP 4.1, HBA 3, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): Cc1csc2c(N[C@@H](C)CNC3CCC(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: VEIQWIBKRLUCJY-FHERZECASA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 528.53, ALogP 4.99, HBA 7, HBD 3, PSA 96.01, QED 0.38
Compound (SMILES): CS(=O)(=O)N1Cc2ccc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)cc2C1
InChIKey: GJNVRRLYQDPTMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 35.19 nM (pChEMBL 7.449999809265137)
Descriptors: MW 430.46, ALogP 2.27, HBA 7, HBD 3, PSA 113.24, QED 0.58
Compound (SMILES): COC1=C(C)C(=O)c2c(cn(C)c(=O)c2NCCS(=O)(=O)Oc2c(C)c(OC)c(O)c3c[n+](C)ccc23)C1=O
InChIKey: SYOBWZRHAYMCEN-UHFFFAOYSA-O
Target: PAX3/FOXO1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of PAX3-FOXO1 (unknown origin) fusion protein expressed human Rh4 cells cotransfected with CMV-Luc incubated for 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 558.59, ALogP 1.51, HBA 11, HBD 2, PSA 154.11, QED 0.31
Compound (SMILES): Cc1cc(C)n2c(=O)n(CC(=O)N[C@@H](C)c3ccc(F)cc3)ncc12
InChIKey: KFVCDLMILPDWOY-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 342.37, ALogP 2.13, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(F)cc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: AJMLNNUPHKCZGE-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in wild type HDF cells by LC-MS assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 421.47, ALogP 4.36, HBA 5, HBD 1, PSA 79.46, QED 0.66
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2nncc2-c2cccc(N)c2)[C@H]1NC(C)=O
InChIKey: HWPXVGUVMWUOHA-CEWLAPEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus H3N2 (A/Moscow/10/99) harboring E119V mutant neuraminidase using MUNANA as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.51, ALogP 2.56, HBA 7, HBD 3, PSA 132.36, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(-c3ccc(F)cc3)nc12
InChIKey: OJEVXJSJYBCDSR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.28, ALogP 2.58, HBA 3, HBD 2, PSA 74.43, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)c1
InChIKey: HNXQPQLHQMZIIO-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): OCCSc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: HTBWDSVPTPULQG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 355.4, ALogP 2.4, HBA 7, HBD 2, PSA 87.58, QED 0.4
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)ncc1C(F)(F)F
InChIKey: NUXMHOXYCNMXPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 166.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 506.55, ALogP 4.14, HBA 7, HBD 3, PSA 113.24, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(Oc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc2)cc1
InChIKey: HDBSKWPPIUCEFW-VWLOTQADSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 557.54, ALogP 4.87, HBA 8, HBD 3, PSA 154.61, QED 0.13
Compound (SMILES): Cc1nn2cc1CN(C)CCOCCNC(=O)c1nn(CC(C)(C)O)c3ccc(cc13)Nc1nccc-2n1
InChIKey: UHQRSCYXQFMZIP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.61, ALogP 2.03, HBA 11, HBD 3, PSA 135.25, QED 0.36
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC#N)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: BEBSSTCQZAFVJZ-PFHKOEEOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 398.38, ALogP -1.33, HBA 11, HBD 4, PSA 177.13, QED 0.39
Compound (SMILES): COc1cc(O)c2c(c1)C[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: SFOMHAXOBRLRFH-CYBMUJFWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BTCI as substrate preincubated for 15 min followed by substrate addition measured after 40 min by Ellman's method
Measurement: IC50 = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 325.36, ALogP 2.88, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): CC(C)OC(=O)[C@@H](Cn1ccnc1)NC(=O)C1CCCN(C(=O)c2cccc(-c3ccccc3)c2)C1
InChIKey: MAZKIXGTELHBSN-WUBHUQEYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of CYP51 in Candida albicans SC5314 using lanosterol as substrate incubated for 60 mins by HPLC analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 488.59, ALogP 3.54, HBA 6, HBD 1, PSA 93.53, QED 0.49
Compound (SMILES): O=C(O)c1ccc(COc2cccc3c2CCC3)cc1
InChIKey: FZQBXIOLUHUCIQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta 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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccccc1)n2CCC(C)C
InChIKey: LZKBTCQYBSXKFD-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.53, ALogP 5.16, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): O=c1c2ccccc2[se]n1Cc1ccncc1
InChIKey: YPBYUORMVUNGBN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K measured after 30 mins by fluorescence based microplate reader analysis relative to control
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.2
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4c(c3)OCCO4)c2)cc1
InChIKey: WNWYUJGUYDBDSB-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.47, ALogP 4.46, HBA 4, HBD 2, PSA 84.86, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: HKIYWRXVYTYEKH-JTNSDRKUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 = 4331 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1443.79
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOCC3)C[C@H]2C)cc1
InChIKey: YYHAWCXISXOLGW-QGZVFWFLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.51, ALogP 4.84, HBA 4, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccccn4)n3)cc2)o1
InChIKey: VIMJAZMQMKQRKG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated alpha-tubulin level incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 355.31, ALogP 2.77, HBA 8, HBD 0, PSA 95.41, QED 0.54
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1ncccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: QIBVQQCVCSBHLA-IBGZPJMESA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 495.42, ALogP 5.35, HBA 3, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3c2)cnc2c1NCCO2
InChIKey: YUBBHXJAFNAZNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 466.59, ALogP 5.36, HBA 7, HBD 2, PSA 75.2, QED 0.42
Compound (SMILES): O=S(=O)(Oc1cccc2ccccc12)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: OKDPQSIONYDPGB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 536.61, ALogP 5.59, HBA 7, HBD 1, PSA 90.65, QED 0.28
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MYODGSDMTZTLQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 557.46, ALogP 3.99, HBA 4, HBD 2, PSA 129.58, QED 0.37
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NCc2nccs2)cc1NC(=O)c1csc2ccccc12
InChIKey: DXZOQSJZEIAGHE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) expressed in MCF-10A cells incubated for 2 hrs by HTRF method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.62, ALogP 5.99, HBA 7, HBD 3, PSA 96.01, QED 0.26
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1N1CC2(CCOCC2)C1
InChIKey: TYMSKSNLGFNJEX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 374.49, ALogP 4.37, HBA 4, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): O=C(NCc1cccc2ccccc12)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1
InChIKey: DIFFARQELRVVEE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 425.51, ALogP 5.86, HBA 2, HBD 2, PSA 44.37, QED 0.42
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)c(NC4CCOCC4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: DFZUUTZHVCYKTM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 269.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 521.6, ALogP 4.3, HBA 10, HBD 4, PSA 126.83, QED 0.27
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCC(NC(=O)c3nc(-n4ccnc4)c4ccccc4n3)CC2)cc1
InChIKey: QUXRRYSRXWYLPU-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of Candida albicans ATCC SC5314 CYP51 using lanosterol as substrate incubated for 30 mins by HPLC assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 468.56, ALogP 3.97, HBA 6, HBD 1, PSA 93.01, QED 0.48
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1CCCC1
InChIKey: OGFJVOABIJWRAH-UHFFFAOYSA-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 = 21527.82 nM (pChEMBL 4.670000076293945)
Descriptors: MW 506.03, ALogP 2.85, HBA 7, HBD 5, PSA 131.51, QED 0.23