lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)c1
InChIKey: PPWKGNQJWAIXDT-PMERELPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 542.64, ALogP 4.93, HBA 6, HBD 0, PSA 85.16, QED 0.33
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCCCn6c(CCC(=O)O)cc7ccccc76)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: LRLAEHGSKQZNMQ-IMWDJGCOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 728.03, ALogP 10.33, HBA 6, HBD 1, PSA 94.83, QED 0.16
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BTHOWKSCFCQHGP-QAWIYNHPSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 537.79, ALogP 6.62, HBA 3, HBD 3, PSA 86.63, QED 0.33
Compound (SMILES): O=C1COc2ccc(N3CCc4ccc(F)cc4CC3)cc2N1
InChIKey: RRMBAWIACPZZIB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin)
Measurement: Ki = 195.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 312.34, ALogP 2.76, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CC(C)n1cnnc1-c1nc(C(=O)Nc2cnn(C3COC3)c2)cs1
InChIKey: RJBPLHQRRKWEAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) assessed as reduction in JNK phosphorylation by cell based assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.42, ALogP 2, HBA 9, HBD 1, PSA 99.75, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccccc1NCSc1ccc(Cl)cc1
InChIKey: AIHNQWNRXIXYDC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 294.76, ALogP 4.41, HBA 4, HBD 1, PSA 55.17, QED 0.38
Compound (SMILES): O=C1NC(=S)S/C1=C\c1csc2ccccc12
InChIKey: RKHVXLKCPTUUBP-YHYXMXQVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 277.4, ALogP 3.39, HBA 4, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)O)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: JWVPTYNJTNADOU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.48, ALogP 4.04, HBA 8, HBD 3, PSA 121.09, QED 0.34
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: ZKLYQHVHVVAWTL-DDBJZMQKSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1490.73
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccc(Cl)cc3C(F)(F)F)ccc2-c2nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: JLVQOZOOMHSXER-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as decrease in IL1beta induced PGE2 release preincubated for 30 mins followed by IL-1beta addition after 16 to 20 hrs by HTRF method
Measurement: IC50 = 2828 nM (pChEMBL 5.550000190734863)
Descriptors: MW 531.34, ALogP 8.24, HBA 2, HBD 1, PSA 37.91, QED 0.2
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4cc(Br)cc(c34)C1=O)n(C)c(=O)n2C
InChIKey: ZJQVEQKLMMZDON-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 450.29, ALogP 3.9, HBA 5, HBD 0, PSA 64.31, QED 0.41
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: YAQIBUGVHVHGTG-KQQNWIRTSA-O
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation by isoluminol/HRP-based chemiluminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2178.86
Compound (SMILES): Oc1cccc(C(O)CNCc2c(Cl)cccc2Cl)c1
InChIKey: FSRDJXXZGAOXAK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 312.2, ALogP 3.52, HBA 3, HBD 3, PSA 52.49, QED 0.79
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(Cn3ccnc3)c3ccc(Cl)cc3Cl)cccc12
InChIKey: IKZNOPCOTMWDLP-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human CYP24A1
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 489.43, ALogP 5.13, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c2)c1F
InChIKey: UVKSSOACQPJGBB-IYBDPMFKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.54, ALogP 4.96, HBA 5, HBD 3, PSA 82.28, QED 0.37
Compound (SMILES): O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1)N1CCC1
InChIKey: LBYBPUSGLLAODS-TZIWHRDSSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 455.99, ALogP 3.62, HBA 6, HBD 0, PSA 71.45, QED 0.61
Compound (SMILES): Clc1ccccc1-c1cccc2ncnn12
InChIKey: VZBFJXVGGZVIIJ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 229.67, ALogP 3.05, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1ccc(C(C)C)cc1)CC(=O)N2
InChIKey: KEWPZLQQPUGOCD-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 417.47, ALogP 3.57, HBA 7, HBD 2, PSA 110.61, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N(OCc2ccccc2Cl)C(C)C(=O)O)cc1
InChIKey: MUVMHVKVZRMZFV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by spectrophotometric method
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 363.8, ALogP 3.4, HBA 4, HBD 1, PSA 76.07, QED 0.76
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)CC(NCCc1cccnc1)CC3
InChIKey: ZFAKLTWGTSDWSJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 466.61, ALogP 4.74, HBA 6, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): COc1ccc(C2OC(=S)NC2=O)c(OC)c1
InChIKey: OLPJWIMQEIBDQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 253.28, ALogP 1.18, HBA 5, HBD 1, PSA 56.79, QED 0.82
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NC1CCC1)c1nnnn1-c1ccc(OCc2ccccc2Br)cc1
InChIKey: XXGYCJQWRSZZPH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 607.9, ALogP 6.07, HBA 7, HBD 3, PSA 117.95, QED 0.19
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(I)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: YCFJBJJRZOIEFY-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 583.78, ALogP 1.69, HBA 12, HBD 3, PSA 148.92, QED 0.23
Compound (SMILES): Oc1cc(Cn2c(=S)oc3ccc(C(F)(F)F)cc32)ccc1F
InChIKey: XDZGCFLWJNQEBK-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity using 4-HPP as substrate preincubated for 15 mins followed by substrate addition measured after 360 secs
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.3, ALogP 4.88, HBA 4, HBD 1, PSA 38.3, QED 0.53
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIKey: VENYONTWRDJMIS-AWEZNQCLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 438.44, ALogP 3.69, HBA 7, HBD 0, PSA 89.94, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: KVJPVXANYPKHKD-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.36, ALogP 4.3, HBA 4, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): CN1CC2CCC(C1)N2C(=O)[C@]12C[C@H]1c1cc(F)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(C)(=O)=O)cc3n1C2
InChIKey: OCPBFYICLBKMRJ-OTQYBARZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR in human hepatocytes assessed as induction of CYP450 expression
Measurement: EC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 618.78, ALogP 4.98, HBA 6, HBD 1, PSA 91.72, QED 0.45
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OCCC(C)C)C[C@H]12
InChIKey: IUSLNKPDMVLBNM-BONGUKEGSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 516.02, ALogP 2.85, HBA 10, HBD 3, PSA 122.39, QED 0.34
Compound (SMILES): CN(C/C=C/c1cccs1)Cc1coc2ccccc12.Cl
InChIKey: WNZMZXQWKROMAB-CVDVRWGVSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 283.4, ALogP 4.64, HBA 3, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]34CO)[C@@]1(O)CC[C@@H]2c1cn(Cc2ccccc2)nn1
InChIKey: BTMGSZQBVKGCHR-HTXMBPOHSA-N
Target: Na+/K+ ATPase alpha-3/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha3/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.64, ALogP 0.96, HBA 9, HBD 6, PSA 152.09, QED 0.35
Compound (SMILES): CN1CCC(Oc2ccccc2OCc2ccccc2NC(=O)c2cc3sccc3n2C)CC1
InChIKey: MUQPLTWGUAUMCR-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 475.61, ALogP 5.54, HBA 6, HBD 1, PSA 55.73, QED 0.38
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(Cc2cnc(-c3ccccc3)o2)CC1c1ccc(Cl)cc1
InChIKey: LCYOEYKYUQCLKD-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.41, ALogP 6.35, HBA 4, HBD 0, PSA 49.58, QED 0.33
Compound (SMILES): O=C(c1cnc(-c2ccccc2)o1)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2cccc(Cl)c2)C1
InChIKey: LKFAPKZAXRQJAF-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.39, ALogP 5.99, HBA 4, HBD 0, PSA 66.65, QED 0.34
Compound (SMILES): O=C(C[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: KIRFYRCOCGZPCZ-CQSZACIVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.33, ALogP 1.74, HBA 4, HBD 3, PSA 90.79, QED 0.6
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2c3c[nH]nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: LXWJZMPVVGMHKF-FPYGCLRLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 518.92, ALogP 2.51, HBA 8, HBD 3, PSA 158.99, QED 0.33
Compound (SMILES): Cl.NC[C@H]1OB(O)c2c(OCCO)ccc(Br)c21
InChIKey: QMRKGGRDTAWJNS-DDWIOCJRSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 301.93
Compound (SMILES): CC(=O)N1CC(Oc2ccc3oc(-c4cc5sccc5cn4)c/c(=N\O)c3c2)C1
InChIKey: WJIWFSOUXDVTMG-HAVVHWLPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.45, ALogP 3.61, HBA 7, HBD 1, PSA 88.16, QED 0.41
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3cccnc3)n2)CC1
InChIKey: LWKXXMIGWXDPTM-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 519.87, ALogP 2.73, HBA 8, HBD 2, PSA 134.82, QED 0.47
Compound (SMILES): COc1ccc2oc(=O)n(CCC(=O)O)c2c1
InChIKey: LKVCYYNYCQOZHX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 237.21, ALogP 1.08, HBA 5, HBD 1, PSA 81.67, QED 0.86
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2c[nH]c(-c3ccncc3)n2)c1
InChIKey: AGVLCYIXOACYIT-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 383.46, ALogP 4.01, HBA 4, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): N/C(=N\O)c1cccc(/C=C/c2cc(O)cc(O)c2)c1
InChIKey: XDDBUBNEFQWRBP-SNAWJCMRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 270.29, ALogP 2.36, HBA 4, HBD 4, PSA 99.07, QED 0.23
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ccnc3[nH]c(-c4ccc(O)cc4)cc23)c1CO
InChIKey: NUBJNGLNIRWSPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 517.56, ALogP 6.42, HBA 5, HBD 3, PSA 91.14, QED 0.25
Compound (SMILES): Nc1cc(-c2cccc(C(F)(F)F)c2)c(-c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)s1
InChIKey: LYERBOIYNGNNDJ-PAGZJXIJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 711.77, ALogP 4.84, HBA 12, HBD 6, PSA 180.67, QED 0.09
Compound (SMILES): CC(C)c1cc(C(=O)Nc2nc3ccccc3n2C)no1
InChIKey: XLNOTBXCYFNJIT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 284.32, ALogP 2.94, HBA 5, HBD 1, PSA 72.95, QED 0.8
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccsc4)cnc23)ccn1
InChIKey: GUONLYWBWBAHAB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 278.34, ALogP 3.52, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CCC1(c2cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c2)C(C#N)=C(N)Oc2n[nH]c(C)c21
InChIKey: RZFHBQVCLHSNEV-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 537.59, ALogP 4.5, HBA 7, HBD 2, PSA 125.1, QED 0.49
Compound (SMILES): Cc1ccc2occ(C(=O)Nc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: HVAXQRPCIKUWKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 45.42 nM (pChEMBL 7.340000152587891)
Descriptors: MW 313.74, ALogP 4.01, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): C[C@@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-YRILPIOLSA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human glycine alpha3 receptor expressed in HEK293T cells assessed as potentiation of glycine-induced increase in chloride ion flux after 4 mins by membrane potential blue dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): O=C(O)c1cc2cc(Br)c(O)c(Br)c2oc1=O
InChIKey: YXOLQFZJHGWHLM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.94, ALogP 2.72, HBA 4, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): CC1=CC[C@@]2(CC1O)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIKey: ZIOMQRRFPWLXDN-YOOVYSLHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse N-terminal His-tagged 11beta-HSD1 expressed in Escherichia coli using cortisol as substrate by fluorescence-based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 252.35, ALogP 2.84, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SDGGLMMHOSCYCM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 528.58, ALogP 5.65, HBA 4, HBD 1, PSA 48.47, QED 0.35
Compound (SMILES): O[C@H]1CC[C@H](Oc2ccc(-c3ccn4c(CC(F)(F)F)nnc4c3Cl)cc2Cl)CC1
InChIKey: BXDBIBWQAOOKSS-JOCQHMNTSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 460.28, ALogP 5.49, HBA 5, HBD 1, PSA 59.65, QED 0.56
Compound (SMILES): CCOP(=O)(OCC)C(CCCCc1ccccc1)CSC(C)=O
InChIKey: PVQHNKSRLFOIFO-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.47, ALogP 5.31, HBA 5, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): CCn1nc(-c2cccc3cccnc23)cc1-c1ccc(N)nn1
InChIKey: ZNZMWUHBNUGUQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 316.37, ALogP 3.16, HBA 6, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2c2ccc(Cl)cc2)cc1
InChIKey: WVATTZBOYOQAAF-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 458.92, ALogP 3.19, HBA 5, HBD 3, PSA 120.93, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1
InChIKey: AVHVAWORYAADDV-UUIMEJOCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 627.72, ALogP 5.54, HBA 7, HBD 2, PSA 144.71, QED 0.14
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: HPEQWSNSVPKPGP-SANMLTNESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 584.73, ALogP 4.25, HBA 8, HBD 1, PSA 97.38, QED 0.44
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccccc1
InChIKey: HQCJRUMAJBUKSI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.4, ALogP 4.02, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)c(C)cc3C)ccc2n1
InChIKey: MTVGVQHJPVTWLE-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.53, ALogP 5.44, HBA 5, HBD 2, PSA 89.55, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccncc2)c1
InChIKey: HZEQGOAXOOPOOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 323.78, ALogP 5.05, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(CCC#Cc1ccc(C(=O)O)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: MONVNASQEVKMMQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 341.36, ALogP 2.55, HBA 3, HBD 3, PSA 103.7, QED 0.71
Compound (SMILES): O=C(CNc1ccc(-n2ccnc2)cc1)Nc1ccc(-c2ccccc2)cc1
InChIKey: SLVAQWDMFLQVMP-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-catenin-mediated transcriptional activity after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.44, ALogP 4.59, HBA 4, HBD 2, PSA 58.95, QED 0.52
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIKey: QHINIWYTBTXSOX-PVHODMMVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 701.55, ALogP 9.07, HBA 5, HBD 0, PSA 58.56, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSCCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: OSDAHXNKDVHYAT-BAZUOMPJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 2589.11
Compound (SMILES): O=c1cc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)oc2c1ccc1ccccc12
InChIKey: JQORTDPRORVRDB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.3, ALogP 4.43, HBA 6, HBD 0, PSA 116.49, QED 0.3
Compound (SMILES): Cc1ccc(C)c(Sc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2)c1.[Na+]
InChIKey: XVWYPEOOCAMIHO-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 530.63, ALogP 5.8, HBA 7, HBD 3, PSA 126.56, QED 0.19
Compound (SMILES): COc1ccc(-c2cc3cc(Cl)cc(Cn4nc(C(=O)O)cc4C)n3n2)cc1
InChIKey: PTPMKLSFNHFVQX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 396.83, ALogP 3.91, HBA 6, HBD 1, PSA 81.65, QED 0.55
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: JFXLSQKKCOXHHA-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.52, ALogP 4.74, HBA 3, HBD 1, PSA 69.97, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: GYWHDQKFLIMDEI-MMBXMCLJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 455.64, ALogP 6.92, HBA 2, HBD 1, PSA 40.54, QED 0.46
Compound (SMILES): CCC(CC)Nc1cc(C)nc2c(-c3ccc(Cl)cc3C)c(C)nn12
InChIKey: CBQJSRIHFFJHQC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I-Tyr0]-CRF from recombinant human CRF1 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 356.9, ALogP 5.58, HBA 4, HBD 1, PSA 42.22, QED 0.65
Compound (SMILES): O=c1cc(-c2cc(O)c(O)cc2[123I])oc2c(O)c(O)ccc12
InChIKey: BZAYUZCWBSHPIQ-KIWWSDKQSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity (unknown origin) in cell free system using sulforhodamine labeled primer measured after 30 mins by telomerase repeat amplification protocol assay
Measurement: IC50 = 968.9 nM (pChEMBL 6.010000228881836)
Descriptors: MW 412.13, ALogP 2.89, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): CCNC(=O)C1=C(Nc2ccccc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: RIFVHZWWAUILIF-WJDWOHSUSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.4, ALogP 2.96, HBA 5, HBD 3, PSA 96.11, QED 0.47
Compound (SMILES): CC(C)c1ccccc1N1CCc2cc(O)ccc2C1(C)c1ccc(/C=C/C(=O)O)cc1
InChIKey: AJVNNKIEOHHFDG-XNTDXEJSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.54, ALogP 5.94, HBA 3, HBD 2, PSA 60.77, QED 0.49
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(C)cccc3C)n2-c2ccc(F)cc2)cc1OC
InChIKey: WJRHPAULQVASLE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 477.61, ALogP 6.71, HBA 6, HBD 0, PSA 39.52, QED 0.26
Compound (SMILES): CC(C)CCN1CC(=O)N=N1
InChIKey: NRFSJPLMHMLGTM-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 155.2, ALogP 1.24, HBA 3, HBD 0, PSA 45.03, QED 0.62
Compound (SMILES): N#CC1(NC(=O)[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)CC1
InChIKey: LDGOTHYJHKJQQI-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S] GTPgammaS binding based scintillation counting analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 495.42, ALogP 4.28, HBA 8, HBD 2, PSA 138.07, QED 0.4
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccccn4)cc3)c(N)c2c1C
InChIKey: HILFUNPWISWKFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 389.48, ALogP 3.88, HBA 6, HBD 2, PSA 93.79, QED 0.55
Compound (SMILES): CCCOc1c2cc(NC(=N)N)cc1Cc1cc(NC(=N)N)cc(c1OCCC)Cc1cc(NC(=N)N)cc(c1OCCC)Cc1cc(cc(NC(=N)N)c1)C2.Cl.Cl.Cl.Cl
InChIKey: YWLKDYBUEMMXQU-UHFFFAOYSA-N
Target: Toll-like receptor 4/MD-2/CD14 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08571
Assay: Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling preincubated for 30 mins followed by LPS stimulation measured after overnight incubation by secreted embryonic alkaline phosphatase reporter gene assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 762.96, ALogP 5.95, HBA 7, HBD 12, PSA 275.29, QED 0.05
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2nc3ccccc3[nH]2)cc1
InChIKey: GQRQYGYKBHIQTP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 416.51, ALogP 3.88, HBA 4, HBD 5, PSA 107.86, QED 0.25
Compound (SMILES): Cc1ccccc1S(=O)(=O)c1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: KEBMTQUUYBYPGI-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 359.45, ALogP 3.27, HBA 4, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): CCNc1cc(N2CCN(C(=O)c3ccccc3C)CC2)ccc1[N+](=O)[O-]
InChIKey: HVIQYERZEUNFJM-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 368.44, ALogP 3.3, HBA 5, HBD 1, PSA 78.72, QED 0.65
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)[C@H]1C[C@H](C(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: YVDLNPCTVICUIF-CKNGIIGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled lingand from human N-terminal 6x polyHis-tagged RORgammat LBD (261 to 494 residues) expressed in Escherichia coli BL21 after 20 mins by TR-FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 495.55, ALogP 3.63, HBA 5, HBD 2, PSA 108.83, QED 0.66
Compound (SMILES): O=C(CSC(=S)NN1CCOCC1)NCc1ccc2c(c1)OCO2
InChIKey: UECJOGYRJOLAOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1
Measurement: IC50 = 0.346 nM (pChEMBL 9.460000038146973)
Descriptors: MW 369.47, ALogP 0.89, HBA 7, HBD 2, PSA 72.06, QED 0.74
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)cc(C2CCC(=O)N2)n1
InChIKey: FOSKCKIJBAMBFX-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.4, ALogP 1.56, HBA 6, HBD 1, PSA 89.02, QED 0.87
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(C(=O)N[C@@H](CO)C(=O)O)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: QTTXNAZRANVJPE-FQEVSTJZSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 538.49, ALogP -0.42, HBA 8, HBD 5, PSA 179.82, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)C(C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2
InChIKey: KXFBPLZTXVOXNU-IZZDOVSWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 542.98, ALogP 4.1, HBA 7, HBD 2, PSA 130.31, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CCC[N+]1(C)CC2.[I-]
InChIKey: DYXDGMZLSAHNNL-MRTSDAHRSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 248.35, ALogP 2.54, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): CC(Sc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCOCC3)cc2s1)c1ccc(Cl)cc1
InChIKey: IIMGUSVNJTYTJY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at HA tagged GPR35a (unknown origin) expressed in human U2OS cells co-expressing GFP-fused beta arrestin-2 assessed as inhibition of zaprinast induced effect
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 538.09, ALogP 6.53, HBA 6, HBD 1, PSA 71.53, QED 0.28
Compound (SMILES): COC(=O)Nc1ccc(NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIKey: VNRXJEHYEMPJMV-ITMPFJHPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 575.99, ALogP 4.41, HBA 8, HBD 2, PSA 131.34, QED 0.33
Compound (SMILES): CCOC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: MQVFMLRFITXVFG-HYBUGGRVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 413.95, ALogP 4.14, HBA 4, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): c1cncc(CN(CCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)Cc2cccnc2)c1
InChIKey: CFJSRSLPNHMHBB-NOCHOARKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 546.76, ALogP 5.75, HBA 6, HBD 1, PSA 57.18, QED 0.23
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3c(F)cccc32)c1
InChIKey: DIRYMBZGDQOVIU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 7.58 nM (pChEMBL 8.119999885559082)
Descriptors: MW 271.3, ALogP 2.79, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): N#Cc1ccc(-c2cccc3nc(N)nn23)cc1
InChIKey: GDVZIWIFKSEKDD-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 235.25, ALogP 1.85, HBA 5, HBD 1, PSA 80, QED 0.7
Compound (SMILES): O=C(O)CNC(=O)[C@H]1CC[C@H](NC(=O)c2cc(Br)c(Br)[nH]2)CC1
InChIKey: LIZZZXKMCHBETO-ZKCHVHJHSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 451.12, ALogP 2.03, HBA 3, HBD 4, PSA 111.29, QED 0.55
Compound (SMILES): O=C(NCC1(c2cnc(-c3ccccc3)s2)CCOCC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: FMMAEPUXSQUHEM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 expressed in insect cells using Boc-K(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 514.53, ALogP 5.36, HBA 7, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)NCC2NCCc3ccccc32)c(C)c1
InChIKey: KBTOFMSZECVTGS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 294.4, ALogP 2.92, HBA 2, HBD 2, PSA 41.13, QED 0.91