lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(C)cccc3o1)CCNC2
InChIKey: HOZFNTLRWLDAFO-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 414.53, ALogP 3.08, HBA 7, HBD 3, PSA 88.42, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCNC(=S)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIKey: OZTIWGVXBZIXOP-CPCREDONSA-N
Target: NAD-dependent protein deacetylase sirtuin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRC8
Assay: Inhibition of tRNA-activated deacetylation activity of recombinant human full length N-terminal His6-tagged SIRT7 expressed in Escherichia coli using H2N-GGKAPR-[Nepsilon-acetyl-lysine]-QLATKA-CONH2 as substrate measured after 30 mins by HPLC analysis
Measurement: IC50 = 85300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 881.2, ALogP 0.84, HBA 9, HBD 12, PSA 303.65, QED 0.03
Compound (SMILES): O=C1NCCn2c(-c3ccc(N4CCNCC4)cc3)nc3cncc1c32
InChIKey: OXPYBSCJVUBKOV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin) after 1 hr in presence of NAD+/biotinylated NAD+/slDNA by ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 348.41, ALogP 1.25, HBA 6, HBD 2, PSA 75.08, QED 0.73
Compound (SMILES): CCCN(CCC)C(=O)c1cnn(-c2nc(C)cc(=O)[nH]2)c1C
InChIKey: IJZUOIOCBAWQRZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 317.39, ALogP 1.83, HBA 5, HBD 1, PSA 83.88, QED 0.88
Compound (SMILES): CO[C@H]1[C@H](O[C@H]2/C=C\C=C\c3coc(n3)[C@H](C)[C@H](OC)C[C@@H](O)/C=C/C=C/C=C\[C@H](C)[C@@H]([C@@H](C)[C@@H](O)C[C@@H](C)O)OC(=O)/C=C\C=C\C=C/C(C)=C/[C@H]2C)O[C@H](C)[C@@H](O)[C@@H]1OC
InChIKey: OVMUGRSUGHRYEC-GUZWRBQESA-N
Target: Actin, alpha skeletal muscle (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P68135
Assay: Inhibition of rabbit skeletal muscle alpha-actin polymerization measured after 24 hrs in presence of ATP and fluorescent pyrene-labelled actin by fluorescence based assay
Measurement: IC50 = 15210 nM (pChEMBL 4.820000171661377)
Descriptors: MW 866.1, ALogP 6.88, HBA 13, HBD 4, PSA 179.4, QED 0.19
Compound (SMILES): Nc1ccc2oc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2c1
InChIKey: FOIIPCLEUFNPDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.81, ALogP 3.03, HBA 5, HBD 1, PSA 75.6, QED 0.71
Compound (SMILES): COC1CCN(Cc2cc(-c3ccc(C(C)C)cc3)n(-c3ccc(F)cc3)n2)CC1
InChIKey: GWTVIVJIFGVISN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.53, ALogP 5.41, HBA 4, HBD 0, PSA 30.29, QED 0.55
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccnc4)ccc3s1)CCNC2
InChIKey: CWXKNDPKTWOWFI-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 477.66, ALogP 5.06, HBA 7, HBD 3, PSA 78.94, QED 0.35
Compound (SMILES): Cc1c(-c2nnc(SCC(=O)c3ccc(F)cc3)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZFRREGSGZGAQLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 3016.3 nM (pChEMBL 5.519999980926514)
Descriptors: MW 473.52, ALogP 2.12, HBA 9, HBD 2, PSA 149.51, QED 0.31
Compound (SMILES): COc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)c(OC)cn1
InChIKey: CMBKOLOWRXXJAQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp electrophysiology assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 614.51, ALogP 5.54, HBA 8, HBD 1, PSA 86.17, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(=O)O)CC2)cc1
InChIKey: QNFWYMWAXZJAME-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 553.75, ALogP 5.5, HBA 5, HBD 2, PSA 89.95, QED 0.34
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)C4CCCN(C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: CAUOTRHEKFNUCY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 460.56, ALogP 2.44, HBA 7, HBD 2, PSA 109.86, QED 0.68
Compound (SMILES): Cc1ccc(C(N)=O)cc1CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MAEKUVJWEHWZGU-IKEGABRUSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells using nicotinamide as substrate preincubated for 10 mins in presence of AdoMet followed by substrate addition by fluorescence based SAHH-coupled assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 542.6, ALogP -0.83, HBA 12, HBD 6, PSA 228.96, QED 0.16
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(Cl)c2)Oc2cc(C#N)cc(C#N)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: AUOGGXBXWJKVMJ-ULNSLHSMSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic and PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.088 nM (pChEMBL 8.960000038146973)
Descriptors: MW 748.11, ALogP 4.96, HBA 8, HBD 3, PSA 170.41, QED 0.14
Compound (SMILES): CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
InChIKey: RCEKDEUQEASJSC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 458.49, ALogP 4.61, HBA 5, HBD 1, PSA 80.64, QED 0.46
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cccc(F)c4F)C3=O)ccc2N1
InChIKey: AFMSZGSJNRBDMK-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 415.4, ALogP 1.63, HBA 4, HBD 3, PSA 98.74, QED 0.66
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: KGEONJPJJNFHOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins in presence of 0.25 uM RORgamma agonist cholesterol by TR-FRET assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 461.83, ALogP 6.32, HBA 4, HBD 3, PSA 91.15, QED 0.31
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: GTCSYKYLCRHISG-ZKABLMQFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1645.91
Compound (SMILES): Cl.NCc1cc(OCc2cccc(C(=O)NCc3cc4cccnc4[nH]3)c2)ncn1
InChIKey: QIIGQFQEDQBWHD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 388.43, ALogP 2.32, HBA 6, HBD 3, PSA 118.81, QED 0.45
Compound (SMILES): Cc1ccccc1Nc1ncc2c(n1)CCCC2
InChIKey: GXNCJJUXJCUZSD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant full length N-terminal GST tagged human CDK2/CyclinA expressed in baculovirus infected sf9 cells using histone H1 as substrate measured after 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 239.32, ALogP 3.41, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cc1c(C)c2ccc(OCCCN3CCc4ccccc4C3)cc2oc1=O.Cl
InChIKey: NTAVCLYHLPYVCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 363.46, ALogP 4.24, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCN1CCNCCNCCNCC1
InChIKey: PXGDIYNZVLBJPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system after 1 hr in presence of ULight-labeled peptide substrate and ATP by LANCE ultra kinase assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 638.19, ALogP 4.61, HBA 10, HBD 4, PSA 104.83, QED 0.17
Compound (SMILES): CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: BDHGBHSWMXKCJB-DSQLXMNWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 795.2, ALogP 10.96, HBA 5, HBD 3, PSA 121.8, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: NGVJFCSAEWHFBV-BZEYHMPKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 940.12, ALogP -1.52, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)N[C@@H](c2cccc(Cl)c2)C(F)(F)F)CC1
InChIKey: DCAAPPQAAPSMIP-ROUUACIJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 4.009 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.85, ALogP 4.32, HBA 3, HBD 2, PSA 64.92, QED 0.7
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4ccnc(N)n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: UAHRMESTJPCBFW-RBUKOAKNSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 462.55, ALogP 2.87, HBA 8, HBD 1, PSA 106.17, QED 0.68
Compound (SMILES): CCOC(=O)/C=C/c1c(-c2nc3ccccc3nc2Cl)c2cc(OC)ccc2n1C(C)C
InChIKey: DGCXEBQJFQXWOX-OUKQBFOZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant His-tagged human PDE4B expressed in Sf9 cells using cAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated for 1 hr by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 449.94, ALogP 6.07, HBA 6, HBD 0, PSA 66.24, QED 0.26
Compound (SMILES): CC(C)c1cnc(NS(=O)(=O)c2cnc(Cl)c(Br)c2)c(O)c1
InChIKey: YLJSKXNOWIUZRG-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.69, ALogP 3.52, HBA 5, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): Nc1nc2[nH]c(CCNC(=O)c3cccc(C(=O)NCc4ccncc4)c3)cc2c(=O)[nH]1
InChIKey: FPIYCBDTDXOMBG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis
Measurement: IC50 = 65.88 nM (pChEMBL 7.179999828338623)
Descriptors: MW 431.46, ALogP 1.13, HBA 6, HBD 5, PSA 158.65, QED 0.29
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(F)c(F)c(C)cc3n2C)cc1
InChIKey: VZDADGTXKYIEDF-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 494.52, ALogP 2.57, HBA 7, HBD 2, PSA 114.7, QED 0.47
Compound (SMILES): CNC(=O)c1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: SCBRAOBHQGABAZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.52, ALogP 4.93, HBA 5, HBD 2, PSA 92.15, QED 0.38
Compound (SMILES): COc1ccc(-c2cnc3c(C#Cc4cccnc4)snc3c2)cc1OC
InChIKey: XMKRMXXCWCKTSQ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild type DNA-tagged human GAK (G13 to Y338 residues) expressed in bacterial expression system by quantitative PCR based KINOMEscan assay
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 373.44, ALogP 4.17, HBA 6, HBD 0, PSA 57.13, QED 0.5
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccc(C)c(Cl)c2)s1
InChIKey: IROJKPZFQDWVFJ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 324.83, ALogP 4.21, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): CCn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1
InChIKey: PZUXVMXBCUMLGE-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 327.36, ALogP 1.99, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): CCCCOc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: QGOBJVCKVWHRRO-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.41, ALogP 2.63, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: IIKPYJZUOZRTIB-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged AAK1 kinase domain (31 to 396 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.54, ALogP 3.65, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): Cc1c(C(=O)N2CC3C(C2)C3(C)C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: LVGGWBQHBZKHRA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 353.43, ALogP 1.48, HBA 5, HBD 1, PSA 83.88, QED 0.89
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COCC(CO)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: NOOZNKYFVALDFB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 532.64, ALogP 3.9, HBA 7, HBD 2, PSA 101.35, QED 0.34
Compound (SMILES): O=C(N[C@H]1CNc2cccc(F)c2NC1=O)c1nnc(Cc2ccccc2F)[nH]1
InChIKey: HIJGYIHXPJOSCT-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.37, ALogP 1.84, HBA 5, HBD 4, PSA 111.8, QED 0.54
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C#N)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)c1
InChIKey: GBIXFQIQEIDDLN-AJQTZOPKSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 584.76, ALogP 5.06, HBA 6, HBD 3, PSA 114.69, QED 0.23
Compound (SMILES): O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccco1
InChIKey: VDGBZGAYCKKENE-CMDGGOBGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 343.39, ALogP 4.15, HBA 3, HBD 2, PSA 70.92, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1)C(N)=O
InChIKey: UCQJBXOWNKJRTN-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 448.53, ALogP 2.16, HBA 6, HBD 4, PSA 145.13, QED 0.38
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2cccnc2)C(C)C)cc1
InChIKey: VUDDJZWHHMZPNI-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1682 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.46, ALogP 3.29, HBA 4, HBD 1, PSA 71.53, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: GYPFKQQJLPOFKF-GWMMUDDPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 803.71, ALogP -0.73, HBA 7, HBD 10, PSA 274.5, QED 0.04
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)C(F)(F)F)c2cn[nH]c2c1
InChIKey: ONGWIICYVJHKJL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.36, ALogP 3.9, HBA 4, HBD 3, PSA 95.08, QED 0.58
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)Cc2cnc[nH]2)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BALBLIBCFVSQKM-UXALKTFASA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Antagonist activity against human EphA4 receptor assessed as inhibition of binding of alkaline phosphatase-fused ephrin-A5 to immobilized EphA4 Fc by ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1371.57
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)n2cncc2c1=O
InChIKey: XPPFSBGSNKYNIQ-NSCUHMNNSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) using H4 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Alphascreen assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 412.88, ALogP 2.86, HBA 6, HBD 0, PSA 68.84, QED 0.62
Compound (SMILES): CC(C)(C#N)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2)CC1
InChIKey: CBZOSTCHPNRNCJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.42, ALogP 1.61, HBA 7, HBD 1, PSA 112.08, QED 0.74
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCNC3CCCC3)c2-c2nc3ccccc3s2)C1
InChIKey: RIZADXQQZKVDQB-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 468.69, ALogP 5.65, HBA 6, HBD 2, PSA 57.26, QED 0.47
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4ccc(OCCO)cn4)C3)cc2OC)cc1
InChIKey: XYOJZGGXDBUXIY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.55, ALogP 3.84, HBA 6, HBD 1, PSA 81.12, QED 0.49
Compound (SMILES): Nc1nc(N)c2nc(Nc3ccc(F)c(F)c3)ccc2n1
InChIKey: CZXKISLXVHXQQN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using 9 uM DHFA as substrate
Measurement: IC50 = 2253 nM (pChEMBL 5.650000095367432)
Descriptors: MW 288.26, ALogP 2.21, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(NC(=O)Cc6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: FLSSYBVMHIZHOY-ZGELKJLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 25.96 nM (pChEMBL 7.590000152587891)
Descriptors: MW 590.76, ALogP 6.27, HBA 5, HBD 1, PSA 60.03, QED 0.34
Compound (SMILES): CCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)C13
InChIKey: RAUCDOKTMDOIPF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) assessed as reduction in beta arrestin recruitment
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 296.41, ALogP 3.63, HBA 2, HBD 2, PSA 39.26, QED 0.84
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCCNC(=O)OC(C)(C)C)cc3)n(C)c2c1
InChIKey: IKXNDRCLLKMBIS-GOSISDBHSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 592.11, ALogP 4.47, HBA 8, HBD 2, PSA 132.8, QED 0.28
Compound (SMILES): CC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3cccc(F)c3)c12
InChIKey: RYEBSTXQSOCRQB-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 491.91, ALogP 4.09, HBA 8, HBD 1, PSA 101.18, QED 0.38
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2ccccc2OC)C(C)C)cc1
InChIKey: JOGJPQYTOJAPTG-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 3.9, HBA 4, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCCC45CCCNC5)cc3)sc2n1
InChIKey: FGHFEFCYVUDVPH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 449.62, ALogP 3.88, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): Clc1ccccc1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: SLJJFXWUMLNELD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 473.02, ALogP 4.72, HBA 6, HBD 0, PSA 50.08, QED 0.37
Compound (SMILES): CC1CCc2cc(F)cc3c(O)c(C(=O)NCc4cncc(F)c4)c(=O)n1c23
InChIKey: AQJSVLJXJCBKAH-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK cells assessed as induction of MCP1 by ELISA
Measurement: EC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 385.37, ALogP 2.82, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(C(F)(F)F)cc1
InChIKey: YLWPBSHHIXLJFZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.43, ALogP 5.97, HBA 1, HBD 1, PSA 36.1, QED 0.43
Compound (SMILES): Cc1cc(=O)[nH]c(-c2ccc(NC(=O)c3cc(C4CC4)[nH]n3)cc2)n1
InChIKey: SBMRRWBLTRZUAY-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 335.37, ALogP 2.6, HBA 4, HBD 3, PSA 103.53, QED 0.68
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(CN)cc3)ccc12.Cl.Cl
InChIKey: DNMFGAGUZLYUHT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 263.34, ALogP 3.25, HBA 3, HBD 2, PSA 64.93, QED 0.75
Compound (SMILES): N#C/C(C(=O)c1cscn1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: NZRFNTZIUQKIED-XFFZJAGNSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.28, ALogP 2.14, HBA 9, HBD 3, PSA 157.58, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: VUOUHUYCCUVYMD-OIKNWBADSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1586.73
Compound (SMILES): COc1ccc(-c2cnc3sc(NCCc4ccncc4)nn23)cc1OC
InChIKey: VLOIRURHFBUCFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3139 nM (pChEMBL 5.5)
Descriptors: MW 381.46, ALogP 3.52, HBA 8, HBD 1, PSA 73.57, QED 0.53
Compound (SMILES): O=CN(O)C[C@@H](CCc1ccccc1)C(=O)NCNC(=O)c1cccc(-c2ccccc2)n1
InChIKey: NNZSAFXEOILKQR-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 446.51, ALogP 2.65, HBA 5, HBD 3, PSA 111.63, QED 0.18
Compound (SMILES): CCc1cc(O)cc2c(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c[nH]c12
InChIKey: NQWXHRRWWPCDAJ-BRJLIKDPSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation preincubated for 30 mins followed by forskolin-stimulation and measured after 30 mins by HTRF assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 383.88, ALogP 3.78, HBA 3, HBD 5, PSA 96.29, QED 0.25
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC3COC3)cc21
InChIKey: NGQNLJZEZBDAFE-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 441.53, ALogP 3.72, HBA 5, HBD 2, PSA 76.38, QED 0.46
Compound (SMILES): COc1ccc(C2c3ccsc3CCN2C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: MLLGHRGDFKXYKT-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 424.52, ALogP 4.95, HBA 5, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(OCC(O)C[Te]c2ccc3ccccc3c2)cc1
InChIKey: MACPENRSDALHET-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8798.6 nM (pChEMBL 5.059999942779541)
Descriptors: MW 485.03
Compound (SMILES): COc1cc(F)c(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c(F)c1
InChIKey: LBQVEWWZBVOANY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 449.46, ALogP 3.96, HBA 6, HBD 2, PSA 95.06, QED 0.48
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N6CCCC(O)C6)n5)CC4)cc3n2)cc1Cl
InChIKey: IQSURQOZJAJRMN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 550.06, ALogP 3.75, HBA 10, HBD 1, PSA 91.49, QED 0.39
Compound (SMILES): CCCOc1ccc(N)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: VPTKMCYVAHHGRE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 301.39, ALogP 2.93, HBA 4, HBD 2, PSA 81, QED 0.8
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@H]3[C@@H](CC[C@@H]1N(C)C(=O)/C=C/c1ccoc1)[C@H](N(CC1CC1)S(=O)(=O)c1ccccc1)C2
InChIKey: VTGLFMAGTSQXRC-XAZSDYPTSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay based by Cheng-Prusoff equation analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 588.73, ALogP 5.11, HBA 6, HBD 0, PSA 89.29, QED 0.32
Compound (SMILES): Cc1cnc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc2c1
InChIKey: BESBQOIHSSWQPR-IBYVOGSZSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.49, ALogP 4.32, HBA 6, HBD 3, PSA 116.68, QED 0.43
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(N)=O
InChIKey: MRVIESYAQYXYHF-NMERTPGHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1632.87
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIKey: LNICGPIFGSWGNV-BJMVGYQFSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 3.68, HBA 7, HBD 2, PSA 120.28, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)Cc1ccccc1)C(C)C)C(C)C
InChIKey: OKZFMNSOTNWPHT-DXXGFYLYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 2461.9
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3cnc4cnccn34)cc2F)C1
InChIKey: HCOIOBMSMDOIFA-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 350.36, ALogP 1.82, HBA 6, HBD 1, PSA 86.32, QED 0.73
Compound (SMILES): Cc1c(C(C)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIKey: HCXHOHXXESMNJW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 460.54, ALogP 2.13, HBA 8, HBD 0, PSA 93.45, QED 0.52
Compound (SMILES): Nc1nonc1/C(=N/O)N[C@@H]1Cc2ccccc21
InChIKey: OFIMOHDSAAYGBN-MRVPVSSYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 245.24, ALogP 0.67, HBA 6, HBD 3, PSA 109.56, QED 0.31
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)C1CC(=O)N(c3cccc(Cl)c3)C1)c1cc-2ccn1
InChIKey: GNMIMWHTQBWNQT-UWPXCJAKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate by incubated at 25 degreeC spectrophotometry
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 590.08, ALogP 5.55, HBA 6, HBD 3, PSA 129.73, QED 0.37
Compound (SMILES): O=C1NC(c2ccsc2)(c2ccccc2F)CC(O)=C1Sc1ccccc1Cl
InChIKey: UEXAXHIJOQDVCV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 431.94, ALogP 5.87, HBA 4, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CC(=O)O)C(=O)O)c3ccccc23)cc1
InChIKey: NNLIAJAUBRESAW-IBGZPJMESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 502.5, ALogP 2.47, HBA 7, HBD 4, PSA 170.54, QED 0.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](CCCCN)NC(=O)CCCCn1cc(CN(Cc2cn(CCCCC(=O)N[C@H](CCCCN)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O)C(C)C)C(C)C)nn2)Cc2cn(CCCCC(=O)N[C@H](CCCCN)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O)C(C)C)C(C)C)nn2)nn1)C(C)C)C(C)C)C(=O)N[C@H](CN[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O)Cc1c[nH]c2ccccc12
InChIKey: BFKUAGFDBTUEHS-MCZOLVINSA-N
Target: Leukocyte surface antigen CD47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08722
Assay: Binding affinity to CD47 in biotinylated human MEC1 cell membranes by biolayer interferometry
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 4634.83
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: CPSHZASFPDSDJS-SVGXOCTHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1657.85
Compound (SMILES): Cn1cc(CC(=O)Nc2nnc(CCSCCc3nnc(N)s3)s2)c2ccccc21
InChIKey: RKFRQPULDUOPLL-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.63, ALogP 3.16, HBA 10, HBD 2, PSA 111.61, QED 0.37
Compound (SMILES): CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(-c2ccccc2)o1
InChIKey: QFXDBYVYTITKDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 358.49, ALogP 5.88, HBA 2, HBD 1, PSA 32.17, QED 0.43