lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N(C)C(=O)[C@H](N)CC(C)C)ccc1-c1cnco1
InChIKey: MXGQJPFVPAFTQK-CQSZACIVSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 317.39, ALogP 2.69, HBA 5, HBD 1, PSA 81.59, QED 0.89
Compound (SMILES): O=C(C1CCCCC1)N1CCc2ccccc2C1
InChIKey: FICYXOJLBPZQGF-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 420000 nM (pChEMBL 3.380000114440918)
Descriptors: MW 243.35, ALogP 3.15, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): C[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: RZXYTHACWAXVNW-JIAUUHBNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3cccc(N4CCCNCC4)c3)n2)s1
InChIKey: XCIGDMLFQKYLKU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.51, ALogP 3.19, HBA 8, HBD 3, PSA 78, QED 0.63
Compound (SMILES): COc1cc(Cc2n[nH]c(=S)n(/N=C/c3cc4cc(C)ccc4nc3O)c2=O)ccc1O
InChIKey: HOCOTZWDNVJRIG-FOKLQQMPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 449.49, ALogP 3.05, HBA 9, HBD 3, PSA 125.62, QED 0.32
Compound (SMILES): CC1(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: XZMNHVVTOKEKOE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 399.28, ALogP 2.02, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): NCc1ccc(-c2ccc(NCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: IVPPSTGPCCFZIK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 438.58, ALogP 5.55, HBA 5, HBD 3, PSA 76.11, QED 0.35
Compound (SMILES): CCC(=O)CCc1cccc(O)c1O
InChIKey: BKYVHNITKPAYEC-UHFFFAOYSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 194.23, ALogP 2.01, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(CCc4ccc(Oc5ccccc5)cc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: NMQGQOFBEYIVRY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 699.88, ALogP 7.32, HBA 9, HBD 2, PSA 120.42, QED 0.1
Compound (SMILES): Cl.O=C(N[C@@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2ncccc12
InChIKey: DPAJQBIGVDXKAN-AIFSUBOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCC(=O)NCCCNC(=O)NC(=N)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: GAVPOEVMKIHXBX-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1180.34
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: LKSINAJGXXUDMA-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 538.6, ALogP 4.94, HBA 8, HBD 1, PSA 107.72, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(N5CCN(C(=O)Nc6ccc(Cl)c(C(F)(F)F)c6)CC5)ncnc4s3)cc2)CC1
InChIKey: ZYZUOYYVHYGMDE-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of human MINK
Measurement: IC50 = 335.4 nM (pChEMBL 6.46999979019165)
Descriptors: MW 616.11, ALogP 6.14, HBA 7, HBD 1, PSA 67.84, QED 0.3
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(OC)c(OC)c4)cc23)cc1
InChIKey: XJAODSOFFLOIKC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 361.4, ALogP 4.32, HBA 5, HBD 1, PSA 69.26, QED 0.57
Compound (SMILES): CCCc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1Cc1ccccn1
InChIKey: IUKUCEXGLMYVBS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 427.51, ALogP 5.26, HBA 7, HBD 0, PSA 78.86, QED 0.37
Compound (SMILES): C[C@H](n1cnnc1-c1cccc(NC(=O)c2cccc3c2OCCN3C)n1)C(F)(F)F
InChIKey: NCQUIDLJDDHLGM-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 432.41, ALogP 3.54, HBA 7, HBD 1, PSA 85.17, QED 0.68
Compound (SMILES): Cc1c(NC(=O)Nc2cccc(S(N)(=O)=O)c2)oc2ccccc12
InChIKey: CUXISDRIYFAETA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped- flow CO2 hydration assay
Measurement: Ki = 135.3 nM (pChEMBL 6.869999885559082)
Descriptors: MW 345.38, ALogP 3.03, HBA 4, HBD 3, PSA 114.43, QED 0.68
Compound (SMILES): COc1ccc(CN2CCC(c3oc4ccccc4c3C(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC
InChIKey: MRPBGBKPCPJUTC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChe using S-butyrylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 62230 nM (pChEMBL 4.210000038146973)
Descriptors: MW 515.61, ALogP 6.08, HBA 7, HBD 0, PSA 70.37, QED 0.25
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCC5)CO3)c2n1
InChIKey: PVXIXLXRCQEKAV-YFBXQHAESA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 470.5, ALogP 1.93, HBA 9, HBD 2, PSA 107.85, QED 0.54
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1
InChIKey: GUMKQZCYHBFLDF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.81, ALogP 5.63, HBA 5, HBD 3, PSA 88.17, QED 0.48
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2C(F)(F)F)c2ccccc2O1
InChIKey: GTWQFWPKHWQJEK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.31, ALogP 2.96, HBA 3, HBD 1, PSA 55.56, QED 0.94
Compound (SMILES): CCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: QHKJAHZIAGMCIK-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full length His-tagged p110beta expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.46, ALogP 4.14, HBA 7, HBD 2, PSA 101.38, QED 0.42
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(Nc4cccc(OCc5ccccc5)c4)cc23)cc1
InChIKey: ABMAOGVUUQCYHD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 422.49, ALogP 5.96, HBA 5, HBD 2, PSA 72.06, QED 0.34
Compound (SMILES): O=C(O)[C@H]1CC[C@H](NN2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: JZULQGVRCOYVLF-STHMRSITSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 preincubated for 1 hr followed by CD3 and CD28 stimulation measured after 20 hrs by AlphaLISA method
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 640.59, ALogP 5.95, HBA 5, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1cccc(I)c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: PJDGSNBMPJAAHI-INIZCTEOSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.22, ALogP 3.34, HBA 2, HBD 3, PSA 82.19, QED 0.52
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)OC)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: MLBDNSSAZWWNQL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 493.03, ALogP 6.5, HBA 6, HBD 0, PSA 61.19, QED 0.29
Compound (SMILES): COc1cccc(COc2cccc(-c3nn(-c4nc(C(=O)O)cs4)cc3Cc3ccc(S(N)(=O)=O)cc3)c2)c1
InChIKey: XLKULYWBXICOOH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 576.66, ALogP 4.52, HBA 9, HBD 2, PSA 146.63, QED 0.25
Compound (SMILES): CC(C)(C)NC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIKey: SWCKXUXUVUSMDI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1 adrenoceptor (unknown origin)
Measurement: EC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 310.75, ALogP 3.36, HBA 3, HBD 3, PSA 58.28, QED 0.75
Compound (SMILES): Cc1cccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)c1
InChIKey: TUJNEQDEURDKIV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 147.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 470.59, ALogP 5.51, HBA 5, HBD 1, PSA 60.33, QED 0.3
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIKey: RGVNNAMFFGOWSE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 9.39 nM (pChEMBL 8.029999732971191)
Descriptors: MW 568.74, ALogP 6.17, HBA 7, HBD 2, PSA 85.25, QED 0.18
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(C4CC(C(=O)NO)C4)CC3)c2cc1OC
InChIKey: XTQVLONAIKOZBJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 494.59, ALogP 4.23, HBA 8, HBD 3, PSA 109.09, QED 0.32
Compound (SMILES): CCCC[Se]CC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: OQEKMFRBPRHRCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 429.3
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: HAPLTDWGHRKKEO-UGSSXAJASA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1394.77
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3ccccc3Cl)ccc2O1
InChIKey: ULVRYUUSEFAXRJ-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 525.93, ALogP 5.85, HBA 4, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2NC2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: CCWGZMAUYPELSW-QPPBQGQZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating system addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.59, ALogP 3.27, HBA 5, HBD 3, PSA 52.22, QED 0.71
Compound (SMILES): COc1c(-c2ccccc2C)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: FUFVSPSKAPGPPV-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 479.53, ALogP 5.39, HBA 4, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(CCF)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1
InChIKey: OSQTZXWCOXMSCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 649.67, ALogP 3.78, HBA 10, HBD 1, PSA 114.59, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5cccc(F)c5)c4)ccnc3c2)cc1
InChIKey: FRFJCPMCGOCPJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 expressed in baculovirus expression system using 5-FAM-KRELVEPLTPSGEAPNQALLR-CONH2 substrate preincubated for 1 hr followed by ATP and substrate addition
Measurement: IC50 = 1173.68 nM (pChEMBL 5.929999828338623)
Descriptors: MW 469.54, ALogP 6.25, HBA 5, HBD 1, PSA 71.95, QED 0.33
Compound (SMILES): Clc1ccc(OCc2cccc(-c3nnn[nH]3)c2)c(Cl)c1Cl
InChIKey: QIRSZXZBFHGCPZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 uM of bilirubin by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 355.61, ALogP 4.41, HBA 4, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cncc5ccccc45)n3)cc1)CC2
InChIKey: COTSPDFDULXGAP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 294.6 nM)
Measurement: EC50 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 671.76, ALogP 5.77, HBA 11, HBD 1, PSA 125.75, QED 0.18
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2Br)c2ccccc2O1
InChIKey: XQSAHUOEWBZZJU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 347.21, ALogP 2.7, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): CC(C)(C)Nc1nc(N[C@H]2CC[C@H](O)CC2)ncc1C(N)=O
InChIKey: BLWZIEOGNLHMEX-MGCOHNPYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 307.4, ALogP 1.5, HBA 6, HBD 4, PSA 113.16, QED 0.67
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(OC)ccn3)cc2)c(C(N)=O)n1N
InChIKey: VVPLAYNPERQXNL-SFHVURJKSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length N-terminal GST-tagged BMX (1 to 675 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 489.54, ALogP 2.26, HBA 8, HBD 3, PSA 158.46, QED 0.34
Compound (SMILES): O=C(NS(=O)(=O)c1ccc2ccccc2c1)n1ccc2c(Cl)ccnc21
InChIKey: LMPGFRUAOZYUGJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 385.83, ALogP 3.79, HBA 5, HBD 1, PSA 81.06, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: ATKCWDBPFGAUSS-YVGHTPAKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by biofilm interference assay
Measurement: Kd = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 668.64, ALogP -1.96, HBA 9, HBD 7, PSA 258, QED 0.11
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@H]2c1cccc2[nH]ccc12
InChIKey: MXVFNUYYLNWAFZ-CTAFRAEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.47, ALogP 2.43, HBA 4, HBD 3, PSA 92.45, QED 0.61
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCC3)c1cc2ccccc2[nH]1
InChIKey: WMVNKXATYYASHC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.37, ALogP 3.08, HBA 4, HBD 2, PSA 79.78, QED 0.59
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)c(F)cc32)cs1
InChIKey: QJBMKTXSJOENPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 418.86, ALogP 5.12, HBA 5, HBD 2, PSA 58.95, QED 0.48
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCOCCCCOc3cccc2c3)cc1OC
InChIKey: GWVGANOCGSMMAJ-FMXQOUBESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 773.96, ALogP 8.25, HBA 10, HBD 0, PSA 111.22, QED 0.21
Compound (SMILES): O=C(N[C@H]1CCOC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1
InChIKey: FSGQLCRNDPQFNY-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 456.93, ALogP 5.14, HBA 6, HBD 2, PSA 68.18, QED 0.44
Compound (SMILES): Cc1ccc2nc3c(c(N)c2c1)CCC3.Cl
InChIKey: SIPNSTSZJCLXEN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 198.27, ALogP 2.61, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4Cc5cnn(CC6CCCO6)c5C4=O)c(F)c3)cccc2n1
InChIKey: CWJZFECAZYWCIF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic acetylcholine M2/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.49, ALogP 4.05, HBA 6, HBD 0, PSA 65.18, QED 0.45
Compound (SMILES): CC1CCN(C(=O)c2cccc(N/C(=N/O)c3ccc4occc4c3)c2)CC1
InChIKey: YTFBGCDYUPSMAX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.44, ALogP 4.55, HBA 4, HBD 2, PSA 78.07, QED 0.3
Compound (SMILES): CCc1cc2cnc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
InChIKey: KQWMSOMOYSGKJA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 406.49, ALogP 1.56, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): COc1ccc2nc3c(c(N)c2c1)CCCCC3.Cl
InChIKey: FRGACPWDKFRLKG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 242.32, ALogP 3.09, HBA 3, HBD 1, PSA 48.14, QED 0.78
Compound (SMILES): C#CCNC1CCc2c(SCCc3cccc(Br)c3)cccc21
InChIKey: ATODPYMEGRLDPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.36, ALogP 4.99, HBA 2, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): CCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: JAUVLNCXUQVECW-QWXSGBELSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 15 min
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 628.75, ALogP 6.33, HBA 6, HBD 3, PSA 126.07, QED 0.25
Compound (SMILES): CCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: DDLBXAWDCRUJMC-KESDUTQTSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 233.31, ALogP -1.02, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): CNC(=O)c1cccc(S(=O)(=O)Nc2cc(-c3sc4c(-c5cccs5)ncnc4c3C)cnc2OC)c1
InChIKey: LFEXOPJYDVGKEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 551.68, ALogP 4.96, HBA 9, HBD 2, PSA 123.17, QED 0.29
Compound (SMILES): CCC(=O)NCCC1CCc2ccn3nc(C)cc3c21
InChIKey: IULOZOSYELFQOY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 271.36, ALogP 2.59, HBA 3, HBD 1, PSA 46.4, QED 0.93
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2C[C@H]3C[C@H]3[C@@H]2Cc2ccccc2)[nH]1
InChIKey: FZLLSBHPQYLGLH-QRQLOZEOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.45, ALogP 2.28, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(F)c3Cl)ccc2O1
InChIKey: IWZWRXVWKFKKJG-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 543.92, ALogP 5.99, HBA 4, HBD 1, PSA 83.91, QED 0.39
Compound (SMILES): COC(=O)N[C@H]1CC[C@@H](n2cc(-c3ccc(Cl)c(N)c3)c3c(N)ncnc32)CC1
InChIKey: UYXYKLOTLJDLNL-BETUJISGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 414.9, ALogP 3.76, HBA 7, HBD 3, PSA 121.08, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CN1CCOCC1
InChIKey: GXEFEMMYYUMNJL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10092
Assay: Antagonist activity at human CGRP-2 (8 to 37 residues) expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 581.72, ALogP 3.92, HBA 6, HBD 2, PSA 103.87, QED 0.44
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1N[C@H]1CC[C@@H](n2cncn2)CC1
InChIKey: MTBBBKOYUBYDTO-CALCHBBNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 442.45, ALogP 4.17, HBA 8, HBD 2, PSA 104.34, QED 0.59
Compound (SMILES): COc1cn2nc1S(=O)(=O)NC(=O)Cc1c(cccc1C(C)C)-c1ccnc(c1)OCC2(C)C
InChIKey: MPYGUUXCARXHKK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human whole blood assessed as reduction in nigericin-induced IL-1beta level preincubated for 3 hrs followed by nigericin addition and measured after 1 hrs by AlphaLISA assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 484.58, ALogP 3.25, HBA 8, HBD 1, PSA 112.41, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3[S+]([O-])c3ccc(Cl)cc32)cc1
InChIKey: JNLOBRPTWNLUDP-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 14180 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.87, ALogP 4.28, HBA 4, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)B(O)OC3)nnn1-c1ccccn1
InChIKey: NZLNNIUTJOYBMK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in pooled human liver microsomes using diclofenac as substrate preincubated for 30 mins in presence of NADPH followed by substrate addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.13
Compound (SMILES): O=C1Cc2c(OCCNCc3ccccc3)cccc2N1Cc1ccccc1
InChIKey: FMHXVPVWIUUUBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 4431 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.47, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CCCOc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2
InChIKey: APTNWMDUNNLOBC-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptosome incubated for 10 mins followed by [3H]DA addition and measured after 20 mins by TopCount scintillation counting method
Measurement: IC50 = 35.24 nM (pChEMBL 7.449999809265137)
Descriptors: MW 347.5, ALogP 3.81, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): CC(=O)c1ccc(-n2ncc(-c3ccc(C#N)cc3)c2O)nc1
InChIKey: IXUXTXINOMLXBT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of full length human N-terminal His-tagged/TEV cleavage fused PHD2 expressed in baculovirus infected insect cells using HIF1/C35 complex as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 304.31, ALogP 2.71, HBA 6, HBD 1, PSA 91.8, QED 0.75
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)nc4)CC3)c2n1
InChIKey: CHZUNXJHDDAQCN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 411.94, ALogP 3.48, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)CC3)c2C)cc1OCc1cncc(C#N)c1
InChIKey: PKWDNCUAQKMUSZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction in CHO cells expressing PD-Ll/TCR cocultured with human Jurkat cells expressing PD-1 assessed as activation of effector Jurkat T cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 737.34, ALogP 6.18, HBA 9, HBD 3, PSA 122.98, QED 0.12
Compound (SMILES): O=C1c2ccc(OCCN3CCCC3)cc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: PNKWXDGDZUKQSS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 529.58, ALogP 3.45, HBA 9, HBD 1, PSA 97.12, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: LKXXWFDWZQRZKV-YNJHBOQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1635.9
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3ccc(C(=O)Nc4ccc(Br)cn4)cc32)cc1
InChIKey: IJBHQQMTDZNJTA-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 547.43, ALogP 6.02, HBA 6, HBD 3, PSA 94.56, QED 0.21
Compound (SMILES): Cn1cc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(C(F)(F)F)n1
InChIKey: KEKBXAIGQLGOOL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 371.37, ALogP 4.41, HBA 4, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): CN(c1ccn(C)n1)c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: KJLBWMBWGHGLKQ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 421.44, ALogP 2.51, HBA 8, HBD 2, PSA 100.96, QED 0.51
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C)cn2)cc(Cl)n1
InChIKey: UNCLUWWJNQDLPU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.9, ALogP 3.87, HBA 6, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): CC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)CC1
InChIKey: XUMXPJUJQTVJDS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.48, ALogP 2.73, HBA 6, HBD 2, PSA 100.21, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5cc(Br)ccc5OC)cc4)nc3c2)cc1
InChIKey: XOLHDGIAXOGBCY-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 644.53, ALogP 5.88, HBA 8, HBD 2, PSA 136.83, QED 0.2
Compound (SMILES): CCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: WPXMCQSKYJYGHB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 298.42, ALogP 0.99, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): Oc1ccccc1-c1nnc(SSc2nnc(-c3ccccc3O)[nH]2)[nH]1
InChIKey: FGAZZGALXLSIPA-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 107.56 nM (pChEMBL 6.96999979019165)
Descriptors: MW 384.45, ALogP 3.47, HBA 8, HBD 4, PSA 123.6, QED 0.39
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1cnn2-c1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: RXYVCWSLLHGPOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 488.53, ALogP 4.49, HBA 7, HBD 1, PSA 124.2, QED 0.31
Compound (SMILES): NNc1nc2ccccc2nc1S
InChIKey: TVYAHCDRRICQJM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Competitive inhibition of NSD2 (unknown origin) using SAM as substrate
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 192.25, ALogP 1.2, HBA 5, HBD 3, PSA 63.83, QED 0.36
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BXNMTJSTNGIVGO-BWFPXXJBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 832.97, ALogP -1.37, HBA 11, HBD 12, PSA 321.95, QED 0.04
Compound (SMILES): COCCNc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1Cc1ccccn1
InChIKey: CUJZFENGTCXFNC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.52, ALogP 4.37, HBA 9, HBD 1, PSA 100.12, QED 0.34
Compound (SMILES): COCCNc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1[C@H](C)c1ccccn1
InChIKey: VNTLEGVQLWKYEU-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.55, ALogP 4.93, HBA 9, HBD 1, PSA 100.12, QED 0.32
Compound (SMILES): CC(C)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)N1CCNC1=O
InChIKey: RFIAFDZWJKORAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 379.44, ALogP 4.06, HBA 2, HBD 2, PSA 65.2, QED 0.72
Compound (SMILES): O=C(NC(c1ccccc1)c1cccc(OCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
InChIKey: ZFSMAQQMDBOIHL-HEVKVOQNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human adrenergic beta2 receptor
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 640.78, ALogP 5.02, HBA 8, HBD 5, PSA 136.15, QED 0.12
Compound (SMILES): O=Cc1cccc(CN2CCOc3cc(-c4ccncc4)ccc3C2=O)c1
InChIKey: ALIDJEXJLBEKJC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of wild type partial length human ROCK1 (M1 to R415 residues) expressed in mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 358.4, ALogP 3.6, HBA 4, HBD 0, PSA 59.5, QED 0.67
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccccc2)o1
InChIKey: IWIFXDFISVKDAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.34, ALogP 3.02, HBA 6, HBD 0, PSA 59.46, QED 0.58
Compound (SMILES): N#CCNC(=O)CN(Cc1ccccc1)C(=O)c1cccc(I)c1
InChIKey: FYMOCLGENPGQER-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human liver CatS using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 433.25, ALogP 2.57, HBA 3, HBD 1, PSA 73.2, QED 0.56
Compound (SMILES): COc1cccc(CNc2ccc3nc4n(c(=O)c3c2)CCC4)c1O
InChIKey: GOBRQURQCPYHCP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 16050 nM (pChEMBL 4.789999961853027)
Descriptors: MW 337.38, ALogP 2.67, HBA 6, HBD 2, PSA 76.38, QED 0.77
Compound (SMILES): COc1c(-c2cccc(Cl)c2F)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: YIEUBSNYCODCOT-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 11180 nM (pChEMBL 4.949999809265137)
Descriptors: MW 517.94, ALogP 5.87, HBA 4, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): CNC(=O)C(C1CCC1)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: WEYGUAWODQIUOM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 471.6, ALogP 3.88, HBA 4, HBD 1, PSA 71.41, QED 0.54
Compound (SMILES): C[C@@H]1CC(=O)N(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)C1
InChIKey: SYVUXQLYNUSVAB-LLVKDONJSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.4, ALogP 2.18, HBA 7, HBD 1, PSA 84.65, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YBRHKRVQGIMIIY-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1198.36
Compound (SMILES): Fc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: LCJSVVCXJQEDOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)nc2)cc1F
InChIKey: GAVRQMDMBSIEDN-IYBDPMFKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K using Z-Phe-Arg-AMC as fluorogenic substrate preincubated for 120 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 120.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 344.41, ALogP 4.05, HBA 5, HBD 0, PSA 43.71, QED 0.59