lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(-c2ccc(Cn3nnc4ccccc43)cn2)cc1
InChIKey: LVEIULPPQZLUAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 320.78, ALogP 4.2, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): O=C(NO)c1cccc(OCc2ccc(-c3noc(-c4ccccc4)n3)cc2)c1
InChIKey: KVSBJPPXYKQBSC-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.4, ALogP 4.1, HBA 6, HBD 2, PSA 97.48, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cn[nH]c3)n[nH]c2c1
InChIKey: RYPDYJRZOCIUNT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 461.45, ALogP 6.2, HBA 3, HBD 3, PSA 86.46, QED 0.3
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCNCCNCCNCC1
InChIKey: GWENPWVERROOLI-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 532.06, ALogP 3.03, HBA 9, HBD 4, PSA 95.6, QED 0.33
Compound (SMILES): CCC(C)c1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: AZUUOJSKCXIOPT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 583.78, ALogP 5.65, HBA 7, HBD 2, PSA 99.15, QED 0.26
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1.Cl
InChIKey: PADDCQHTOGPCRK-NDZTXGRGSA-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 spectrophotometry
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 605.07, ALogP 6.44, HBA 7, HBD 3, PSA 127.24, QED 0.25
Compound (SMILES): Fc1ccc(/C=C/c2nc(N3CCC4(CC3)OCCO4)c3cc(Cl)ccc3n2)cc1F
InChIKey: WRHINGCJVNQNFP-QHHAFSJGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.88, ALogP 5.08, HBA 5, HBD 0, PSA 47.48, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)CCCCNC(=O)c1ccccc1
InChIKey: PSDULCGBSAPYKD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal His/FLAG-tagged HDAC1 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 311.38, ALogP 2.81, HBA 3, HBD 3, PSA 84.22, QED 0.54
Compound (SMILES): Cc1c(C(=O)N2CC[C@@H](C(F)(F)F)C[C@H]2C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: DWMVSSFXSVJUOK-ZYHUDNBSSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.41, ALogP 2.56, HBA 5, HBD 1, PSA 83.88, QED 0.83
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(Cl)c2)Oc2cc(Cl)cc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: VNCQLEJRUOICRD-PVHODMMVSA-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 = 0.917 nM (pChEMBL 9.039999961853027)
Descriptors: MW 766.98, ALogP 6.53, HBA 6, HBD 3, PSA 122.83, QED 0.12
Compound (SMILES): Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc2c(c1)CS(=O)(=O)N2)CC3.O=C(O)C(F)(F)F
InChIKey: RYIGFCHRFNGUEM-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 508.6, ALogP 2.31, HBA 7, HBD 1, PSA 103.17, QED 0.53
Compound (SMILES): COc1cc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cccnc2OC)cn1
InChIKey: LKHDGPNZGMDTQT-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 470.48, ALogP 4.07, HBA 7, HBD 1, PSA 85.81, QED 0.56
Compound (SMILES): CCc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: MQXJQNDJTXQWEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 293.32, ALogP 3.61, HBA 3, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1
InChIKey: HTMZSVARGJGKLE-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 352.44, ALogP 3.33, HBA 5, HBD 2, PSA 101.03, QED 0.8
Compound (SMILES): N#Cc1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@]2(O)CO)cc1
InChIKey: SWZJRWKRFKLVKK-ROUUACIJSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 mins followed by agonist addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.37, ALogP 1.44, HBA 7, HBD 2, PSA 135.77, QED 0.65
Compound (SMILES): O=C(CCNC1CC1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: RTEUIYCGYNDTRM-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 398.56, ALogP 3.75, HBA 6, HBD 3, PSA 66.05, QED 0.59
Compound (SMILES): O=C(CCSc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1)Nc1ccccc1
InChIKey: FNINLKAXXFOPIJ-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 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 456.55, ALogP 4.31, HBA 5, HBD 3, PSA 112.57, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=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](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: STRJSKJUBUMNAE-XVSRQZCTSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2386.83
Compound (SMILES): CC(C)(O)CC(C)(C)Nc1nc(-c2c[nH]nc2C(F)(F)F)nc2cnccc12
InChIKey: XFAFYUWFKMLDGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.4, ALogP 3.79, HBA 6, HBD 3, PSA 99.61, QED 0.61
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCc1ccccc1
InChIKey: VLBMEFQKZXFPCO-FBMGVBCBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 507.63, ALogP 5.94, HBA 5, HBD 2, PSA 72.48, QED 0.21
Compound (SMILES): Cc1cc(C)cc(NC(=O)[C@@H](Cc2ccccc2)NC2=CC(=O)c3ccccc3C2=O)c1
InChIKey: RUDZIUXQVYQGNJ-XMMPIXPASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 4.41, HBA 4, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NC(CCCNC(=N)N)C(=O)CF
InChIKey: DYQKGOBRZWMAHV-YTJMMMLMSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of full-length human GST-tagged MALT1 isoform A (824 residues) expressed in Escherichia coli using Ac-LRSR-MCA as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 676.8, ALogP -0.04, HBA 8, HBD 9, PSA 257.71, QED 0.05
Compound (SMILES): COc1cccc(NC(=O)c2ccc(C)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)c1
InChIKey: XWVMKQGKRFXNRF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 437.5, ALogP 4.03, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): c1csc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccccc23)c1
InChIKey: WZHUSGVNWCEPTJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of rat lung PDE5 using [3H]cGMP as substrate measured after 10 mins by scintillation counting method
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 417.54, ALogP 4.88, HBA 7, HBD 2, PSA 62.31, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIKey: GAFLTUQDNVDCCP-PRDVVYQQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measured after 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1094.14
Compound (SMILES): O=C(O)c1ccc(C2Nc3c(Br)cccc3C3C=CCC32)cc1
InChIKey: AOWWBFQCNXXGFN-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.25, ALogP 4.97, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): C#CCN1CCC(CCc2ccc(F)cc2)CC1
InChIKey: VCVBCFGQRNJDBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 370.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 245.34, ALogP 3.1, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc4[C@@H]3C)c2C)n1
InChIKey: KNGZQZUVWHYXOH-ZDUSSCGKSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.42, ALogP 2.33, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): CNS(=O)(=O)c1ccc(-n2cc(O)c(=O)cc2C)cc1
InChIKey: QRSJLPSZVUJCLZ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 294.33, ALogP 0.76, HBA 5, HBD 2, PSA 88.4, QED 0.87
Compound (SMILES): Cl.Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc3c(cc12)CCCC3
InChIKey: OJRYQHSUMMDJGT-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.6, ALogP 3.14, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)/N=N/c2ccc(F)cc2)CC1
InChIKey: YQKDABBJXATHLA-OCOZRVBESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.47, ALogP 3.84, HBA 5, HBD 1, PSA 69.53, QED 0.57
Compound (SMILES): CN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2OCC(=O)O)C2=C1CCCC2=O
InChIKey: FTNCWZXKFRDDIM-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of Ac-ARTEVHLRKS-(Ahx)-(Ahx)-K(5-FAM)-NH2 from recombinant full-length human N-terminal His6-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 539.22, ALogP 4.72, HBA 5, HBD 1, PSA 83.91, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: BMQJGEGXTWCDLH-NLDMYWBISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2559.99
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc3c(c1)CCC3)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: RJMHDSDUKCLGLF-RRFJBIMHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.56, ALogP 0.92, HBA 11, HBD 3, PSA 168.47, QED 0.46
Compound (SMILES): Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CC(NC(=O)CN4CCOCC4)C3)ncc2n1
InChIKey: SRLSKYFOIDUEKP-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 600.79, ALogP 3.93, HBA 10, HBD 2, PSA 98.75, QED 0.28
Compound (SMILES): CC(Oc1cc(CN)ncn1)c1cccc(C(=O)Nc2ccccc2)c1.Cl
InChIKey: GUOBSMDRITWYFD-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 348.41, ALogP 3.33, HBA 5, HBD 2, PSA 90.13, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: JWQYWGKHLAHFBV-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 492.6, ALogP 6.3, HBA 6, HBD 3, PSA 87.14, QED 0.22
Compound (SMILES): Cc1c(C(=O)N2CCC3C(CCN3C(=O)OC(C)(C)C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WOWPEGXVQVHGID-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.53, ALogP 1.99, HBA 8, HBD 1, PSA 117.83, QED 0.62
Compound (SMILES): Cc1cccc2c1C(=O)CC(CCCNCCCO)O2
InChIKey: RXFIBMYFRQOFLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human erythrocyte BuChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.36, ALogP 2.08, HBA 4, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1)C(N)=O
InChIKey: ZZQGTXKMJSQYRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 417.47, ALogP 2.32, HBA 6, HBD 3, PSA 133.22, QED 0.58
Compound (SMILES): CN1CCN(c2cccc3c2CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: RKMYLISJWSNMBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 357.48, ALogP 2.19, HBA 4, HBD 0, PSA 43.86, QED 0.84
Compound (SMILES): OC(CC1CCCCC1)CC1c2ccccc2-c2cncn21
InChIKey: VXLCRYSJAYJVGS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 296.41, ALogP 4.17, HBA 3, HBD 1, PSA 38.05, QED 0.92
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)OCCc1ccccc1
InChIKey: RJAPTIYVAZHBLF-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.21, ALogP 4.25, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)C(COCCN(C)C)C4)cc3n2)cc1Cl
InChIKey: OWIZILIYWMKDMJ-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 = 8.63 nM (pChEMBL 8.0600004196167)
Descriptors: MW 578.14, ALogP 3.23, HBA 9, HBD 0, PSA 88.85, QED 0.32
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(O)c(O)c2O)ccc1C(=O)O
InChIKey: XNKZFVNDHMPIMK-LSHDLFTRSA-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 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 409.4, ALogP 2.67, HBA 7, HBD 5, PSA 144.38, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: ASLFEYYVCFLUPC-OXMRCNJYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H] UR-MK300 from human neurotensin receptor 2 in HEK293 cells homogenate incubated in dark after 30 mins by liquid scintillation counter analysis
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 1456.87
Compound (SMILES): CN(c1cc(Cl)nn2c(-c3ccc4[nH]ncc4c3)cnc12)[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: CVMCFGQRXHCVJX-WGSAOQKQSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) -dependent cleavage of FAM-labeled stem-loop RNA containing the XBP1 cleavage site preincubated for 30 mins followed by RNA XBP1 substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 465.99, ALogP 4.01, HBA 7, HBD 1, PSA 74.58, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)nc1
InChIKey: RVXMJMTTXVUYSP-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 414.47, ALogP 3.08, HBA 7, HBD 2, PSA 107.95, QED 0.52
Compound (SMILES): O=C(O)c1cc2cc(/C=C/c3ccc([N+](=O)[O-])cc3)ccc2cc1O
InChIKey: BBEPYRRSSZBCMY-OWOJBTEDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1/GluN2A expressed in Xenopus laevis oocytes assessed as inhibition of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 335.32, ALogP 4.32, HBA 4, HBD 2, PSA 100.67, QED 0.42
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UDIFHXSZLKYQDV-NRCMMDLDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [177Lu] PP-F11N from CCK2R (unknown origin) transfected in A431 cells incubated for 1 hr at 4 degree C followed by compound washout with PBS buffer using Lu3+ labeled compound by Cobra-2 gamma counter method
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1409.52
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc4C3)c2C(C)C)n1
InChIKey: BFOSGOZEKIHQOL-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 377.45, ALogP 2.59, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccnc(F)c5)C4)cc3n2)cc1Cl
InChIKey: OPDZLQUJBVNFGB-KRWDZBQOSA-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 = 6.83 nM (pChEMBL 8.170000076293945)
Descriptors: MW 481.96, ALogP 4.57, HBA 7, HBD 1, PSA 63.92, QED 0.39
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WCKCDTUGAATZDK-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 603.51, ALogP 2.7, HBA 8, HBD 1, PSA 125.67, QED 0.36
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](NCc5ccccc5O)CC4)cc3n2)cc1Cl
InChIKey: YTEWWXMJWXDCLV-MXVIHJGJSA-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 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 507.03, ALogP 5.89, HBA 7, HBD 3, PSA 80.05, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: VOJPMYIUVOCILV-PEOVMFHZSA-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 = 2739 nM (pChEMBL 5.559999942779541)
Descriptors: MW 3528.15
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(C(C)C)C2
InChIKey: SFNMJDZUKLXODJ-HNNXBMFYSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 457.67, ALogP 4.9, HBA 7, HBD 2, PSA 70.15, QED 0.5
Compound (SMILES): CC[C@@H]1Cc2c(sc(NC(=O)CCNCCOC)c2-c2nc3ccccc3s2)[C@H](CC)N1
InChIKey: YMXGGZUMPVTANX-WBVHZDCISA-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 472.68, ALogP 4.96, HBA 7, HBD 3, PSA 75.28, QED 0.36
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCCCO)cc21
InChIKey: JEUVWFHZZRISJE-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.52, ALogP 3.45, HBA 5, HBD 3, PSA 87.38, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(C)c(COc3ccc(OCC(=O)O)c(F)c3)s2)cc1
InChIKey: BMWMPSYKODTNBP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 387.43, ALogP 4.61, HBA 5, HBD 1, PSA 68.65, QED 0.64
Compound (SMILES): C[C@@H]1CCCN1CC(=O)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: LBOYXLZIWDFAQX-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 371.53, ALogP 3.51, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): c1ccc(C(c2ccccc2)c2nnnn2CCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: PNVGMFBPZLBZGJ-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 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.58, ALogP 4.07, HBA 6, HBD 0, PSA 50.08, QED 0.42
Compound (SMILES): Cc1ccc(CCSc2nc(O)cc(=O)[nH]2)cc1
InChIKey: GRGMQJDZCJASMY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 262.33, ALogP 2.12, HBA 4, HBD 2, PSA 65.98, QED 0.65
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: BSXMHLSQAUUGRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 306.3 nM (pChEMBL 6.510000228881836)
Descriptors: MW 422.51, ALogP 0.49, HBA 5, HBD 3, PSA 138.67, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(Nc2cc(Nc3ccc(F)cn3)ncc2C(=O)NC)c(OC)c1
InChIKey: JIWRQUFLHUPUNO-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 424.44, ALogP 2.83, HBA 7, HBD 4, PSA 117.27, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)COc2ccc3ccccc3c2)c(C)c1
InChIKey: KCRXXSQZEZOCFM-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Binding affinity to GST-tagged recombinant EPAC1 CNBD (169 to 318 residues) (unknown origin) expressed in Escherichia coli BL21 Star (DE3) incubated for 4 hrs by 8-NBD-cAMP competition binding assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 369.44, ALogP 3.34, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@H](C4CC4)[C@@H](F)C(=O)O)c3)CC2)c1
InChIKey: YURMBFWELBCIAZ-BSPFGIBGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 444.52, ALogP 6.1, HBA 3, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCc1ccccc1
InChIKey: LEGWTFBVCYHWOJ-ZLBDCPSSSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.65, ALogP 3.73, HBA 5, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): Cc1cc(OCCO)ccc1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: LBAKRKFCEDSAKC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 425.46, ALogP 4.25, HBA 5, HBD 3, PSA 88.02, QED 0.45
Compound (SMILES): Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1c(F)cccc12
InChIKey: RSNXQLCFTDYTSU-ZDUSSCGKSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 64.46 nM (pChEMBL 7.190000057220459)
Descriptors: MW 376.43, ALogP 4.56, HBA 3, HBD 3, PSA 79.11, QED 0.46
Compound (SMILES): CC[C@@H](C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: KVTPEDLFINNQQC-MOLIHRJNSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.49, ALogP 0.12, HBA 11, HBD 3, PSA 168.47, QED 0.51
Compound (SMILES): Cc1cccc2c1SC(=S)N1CCCN=C21
InChIKey: BCZROZPMQANTPH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1
InChIKey: AGTZTRPBFSCFQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.91, ALogP 4.94, HBA 7, HBD 2, PSA 76.14, QED 0.64
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc(CN2CCOCC2)cc1
InChIKey: DYBGIUXMWIIZOU-IMMGWLPMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 2492 nM (pChEMBL 5.599999904632568)
Descriptors: MW 576.82, ALogP 7.27, HBA 6, HBD 0, PSA 60.36, QED 0.19
Compound (SMILES): Cl.NCc1cc(OCc2cccc(C(=O)NCc3nc4ccccc4o3)c2)ncn1
InChIKey: FXTKPMDSTBEMDQ-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 389.42, ALogP 2.59, HBA 7, HBD 2, PSA 116.16, QED 0.5
Compound (SMILES): O=C(N1CCC(c2ccccc2)CC1)N(c1nccc2ccccc12)[C@@H]1CCCNC1
InChIKey: FHNAVVLSBMZVLV-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 414.55, ALogP 4.79, HBA 3, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)c(F)c2)c2ccc(C(=O)NO)cc2)cc1
InChIKey: WIKFAWMVEPRPOC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 689.7, ALogP 6.82, HBA 5, HBD 2, PSA 107.02, QED 0.11
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CCO)cc23)CC1
InChIKey: AULHLHISOZNPLP-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 432.57, ALogP 4.33, HBA 6, HBD 1, PSA 61.72, QED 0.6
Compound (SMILES): CC(C)c1ccc(C(=O)C2CCN(C(=O)c3ccc(F)c(O)c3)CC2)cc1
InChIKey: BFSWPHDXOKWWQJ-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cell homogenates pre-incubated for 30 mins in presence of [1,2,3-3H]2-OG by liquid scintillation spectroscopy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.44, ALogP 4.39, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCCN1CCOCC1)c1cc(F)cc(F)c1
InChIKey: IEKNFWYKDKTNTH-UHFFFAOYSA-N
Target: B-cell lymphoma 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20749
Assay: Inhibition of Bcl-3 in human MDA-MB-231 cells assessed as reduction in NF-kappaB signalling incubated for 24 hrs by NF-kappaB promoter dependent luciferase reporter gene assay
Measurement: IC50 = 237.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.4, ALogP 2.28, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)Cc2cccc3ccccc23)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XHAYUYYNXCLCFY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 626.22, ALogP 7.85, HBA 5, HBD 3, PSA 84.22, QED 0.12
Compound (SMILES): CN=[S@@]1(=O)C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)N1C
InChIKey: TYBVENNBOHKGFL-YRVHBCJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 catalytic domain preincubated for 30 mins followed by QSY7-EISEVNLDAEFC-Europium-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.92, ALogP 2.61, HBA 6, HBD 2, PSA 113.04, QED 0.77
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(-c3cccc(C(=O)NC4(c5ccccc5)CC4)c3)cc12
InChIKey: TVJAATHIDLAWME-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 641.72, ALogP 5.44, HBA 6, HBD 3, PSA 128.95, QED 0.19
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: QXKXMUDVPGSQNQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.48, ALogP 3.32, HBA 6, HBD 1, PSA 98.56, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c(=O)c1
InChIKey: OCKGYHNAFJXNHK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) using 1 mM glutamine as substrate preincubated for 10 mins by resorufin dye based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 501.61, ALogP 4.09, HBA 7, HBD 2, PSA 105.98, QED 0.3
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(F)cc1C(C)C
InChIKey: WFQSETLKDVIFCQ-JJZPZGAKSA-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 (121 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 826.83, ALogP 4.34, HBA 11, HBD 6, PSA 268.18, QED 0.03
Compound (SMILES): CCOc1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1
InChIKey: UOAZQZODWUCVKU-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.47, ALogP 4.74, HBA 4, HBD 1, PSA 47.28, QED 0.53
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccccc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: KLUZCXSKHCEPRH-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 492.03, ALogP 7.15, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SC(CO)C(C)C)nc12
InChIKey: SBRHSLPVLQSCLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 462.62, ALogP 5.26, HBA 7, HBD 3, PSA 99.61, QED 0.23
Compound (SMILES): O=C1CC(Sc2nnc[nH]2)C(=O)N1c1ccc(I)cc1
InChIKey: KWCMEZRYDCUVGA-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-FR-AMC fluorogenic peptide substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.2, ALogP 1.83, HBA 5, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)c(Cl)c3)sc2n1.Cl
InChIKey: WFFBLSDBBSSQSB-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 447.97, ALogP 3.36, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CCC(O)(Cc3ccc(F)cc3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FSKXZSOPFHLISV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.45, ALogP 1.48, HBA 7, HBD 2, PSA 108.52, QED 0.5