lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21
InChIKey: RZEQJWHRIXFRTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 467.51, ALogP 4.4, HBA 8, HBD 3, PSA 133.12, QED 0.38
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C(=O)NCCN
InChIKey: RREOROQINGLNKF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 470.62, ALogP 0.97, HBA 9, HBD 3, PSA 111.88, QED 0.54
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(C)ccn4)C3)cc2OC)cc1
InChIKey: PHJOLWRZXUQMLX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 416.52, ALogP 4.78, HBA 4, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): NCCCCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1cccc2ccccc12
InChIKey: CGDCKGLQKVGUCQ-SZRGUQLDSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 628.86, ALogP 8.3, HBA 5, HBD 1, PSA 56.95, QED 0.11
Compound (SMILES): C[C@]12CC[C@H](OC(=S)n3ccnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIKey: ZUSHNQSVLHSWIN-CNRUGTJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT-induced androgen receptor transactivation in human LNCaP cells after 24 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 498.7, ALogP 6.86, HBA 6, HBD 0, PSA 44.87, QED 0.29
Compound (SMILES): OCc1ccc(-c2ccc3ncc(-c4cccc(CO)c4)n3n2)cc1
InChIKey: DVNRVFAXXLUOEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 331.38, ALogP 3.05, HBA 5, HBD 2, PSA 70.65, QED 0.6
Compound (SMILES): CCC(C)NCCC(=O)N(C)c1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: GNDADFXALLIDKY-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 428.63, ALogP 4.41, HBA 6, HBD 2, PSA 57.26, QED 0.59
Compound (SMILES): O=C(CN1C(=O)CC2(CCCCC2)CC1=O)N1CCC(N2N=C(c3ccc(F)cc3)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIKey: UWZCOZIAVQTCPF-LOSJGSFVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki > 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 548.66, ALogP 4.04, HBA 5, HBD 0, PSA 90.36, QED 0.42
Compound (SMILES): CCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
InChIKey: OJPUJVKBNWJKKU-ZRFIDHNTSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Binding affinity to full-length human N-terminal His6-tagged Hint1 expressed in Escherichia coli Rosetta 2 pLysS cells by isothermal titration calorimetry
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.42, ALogP -2.5, HBA 12, HBD 5, PSA 211.75, QED 0.31
Compound (SMILES): C[C@H](NC(=O)c1ncccn1)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1
InChIKey: BSSDOBVLQGSJPB-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.46, ALogP 2.99, HBA 5, HBD 2, PSA 100.11, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: LPKPDQMGMJPAFC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.5, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.63
Compound (SMILES): CN(Cc1cc(=O)c(O)co1)c1cccc(Cl)c1
InChIKey: NRFOKKMQLWPBRI-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 265.7, ALogP 2.64, HBA 4, HBD 1, PSA 53.68, QED 0.93
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c(Cl)c1
InChIKey: YBFKTNCXOLDAQS-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.98, ALogP 4.75, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): CNc1cc(N(C)C)nc(N)n1
InChIKey: BZNCVTVRCUWEKN-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 167.22, ALogP 0.17, HBA 5, HBD 2, PSA 67.07, QED 0.66
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Oc2cc(Cl)cc(Cl)c2)c(C(F)F)c1
InChIKey: WIBVLJJJUJRQFE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 517.34, ALogP 5.48, HBA 6, HBD 1, PSA 94.59, QED 0.45
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCCN(CC5CCCC5)CC4)cc3n2)cc1Cl
InChIKey: LAXWOKIPVXFACJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 469.03, ALogP 5.37, HBA 6, HBD 0, PSA 42.24, QED 0.49
Compound (SMILES): N#Cc1cnn(C(=O)NCc2ccc(OC(c3ccccc3)c3ccccc3)cc2)c1
InChIKey: BOSXOYYJOHVQBA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.46, ALogP 4.68, HBA 5, HBD 1, PSA 79.94, QED 0.5
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: MSYBGNDUMJDJKA-VOGKQTDESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 501.71, ALogP 4.03, HBA 4, HBD 4, PSA 107.53, QED 0.5
Compound (SMILES): CC(C)(C)n1cc(C#N)c2cc(C=O)cnc21
InChIKey: OTBGTILLAONBGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 227.27, ALogP 2.48, HBA 4, HBD 0, PSA 58.68, QED 0.7
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(OS(N)(=O)=O)cc1
InChIKey: RRWCEXMTLFAJAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 970.2 nM (pChEMBL 6.010000228881836)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): Cc1cc(Nc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c(=O)c2-c2ccc3ncccc3c2)n[nH]1
InChIKey: PCQMTROERYHMAS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 509.57, ALogP 6.35, HBA 6, HBD 3, PSA 103.76, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)NC3(CCCc4ccccc43)C2=O)cc1
InChIKey: LXXQXOMQCGHKBG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant ALR2 expressed in Escherichia coli using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured after 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 370.43, ALogP 2.47, HBA 4, HBD 1, PSA 83.55, QED 0.82
Compound (SMILES): CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: OCJRQSWYYGBPSW-QDDBMWTDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in HEK293 cells coexpressing Rluc8-tagged Galphaq, N-terminal GFP-tagged Ggamma2 and Gbeta1 protein incubated for 2 mins by Gq protein activation based BRET assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1133.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: ZZTLTQKCVHZHDZ-MDKVWOGESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 14473 nM (pChEMBL 4.840000152587891)
Descriptors: MW 2545.94
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc4cc(F)ccc4s3)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: VDNFOADOLODVAW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.58, ALogP 4.25, HBA 8, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)Cn1c2ccccc2c2cc(-c3ccc(OC)cc3)ccc21
InChIKey: XPMXYBXIOCDXNX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 447.1 nM (pChEMBL 6.349999904632568)
Descriptors: MW 478.59, ALogP 6.53, HBA 4, HBD 0, PSA 43.7, QED 0.25
Compound (SMILES): C[C@@H](C[C@@H](O)[C@@H]1OC1(C)C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GKQMMZUXYRXFOH-WPDXTOJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 overexpressed in HEK293 cells using [3H]-cortisone as substrate assessed as formation of [3H]-cortisol using [3H]cortisone by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.71, ALogP 6.73, HBA 3, HBD 1, PSA 49.83, QED 0.38
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(C#Cc3ccnc(O)c3)n2)cc1
InChIKey: NNQPHDJUWFXIRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 421.48, ALogP 2.01, HBA 7, HBD 2, PSA 122.3, QED 0.62
Compound (SMILES): CC1CCCN1CCCOc1ccc2c(c1)C(=O)N(C)CC2
InChIKey: RNUFTULKGHQUKN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in rat cerebral cortex homogenates incubated for 60 mins by Cheng and Prusoff equation analysis by scintillation counting analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 302.42, ALogP 2.57, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1c(Cl)cccc1Cl
InChIKey: XDPKIQYCGBZKLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 4083 nM (pChEMBL 5.389999866485596)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): Cc1cc(N2CCCCC2)c2ccccc2n1
InChIKey: YBJCWVOLJLXONB-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 403000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 226.32, ALogP 3.53, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CSC[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: UTTWDXOBCNPQEX-PPBFJQIISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at recombinant human Gi/Go-coupled OTR expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins in presence of 10% FBS by pathhunter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1347.76
Compound (SMILES): CCCCC(C(=O)Nc1ccc(Br)cc1)n1nc(C)cc(Cc2cccc(OC)c2OC)c1=O
InChIKey: ANFAKSLECUHRIW-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 528.45, ALogP 5.29, HBA 6, HBD 1, PSA 82.45, QED 0.39
Compound (SMILES): CC1Cc2c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)ncn2-c2ccc(C(F)(F)F)cc21
InChIKey: ZDQUQXHQCDYOOS-ZBJYODSESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 128.5 nM (pChEMBL 6.889999866485596)
Descriptors: MW 504.49, ALogP 5.2, HBA 7, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)c1
InChIKey: ZLVRFKCBPDMHFZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 324.38, ALogP 1.89, HBA 5, HBD 2, PSA 66.49, QED 0.9
Compound (SMILES): COc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-n2ccc(C)n2)c1
InChIKey: ZTYXFFVRKIXGPA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 404.42, ALogP 1.95, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)/C(C#N)=C/c1ccccc1
InChIKey: OBPONUIODJDADT-GZTJUZNOSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.8, ALogP 5.7, HBA 3, HBD 0, PSA 54, QED 0.35
Compound (SMILES): Cn1ccc2c1c1c(Cl)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DLNOLRJXNFQUKA-FRJWGUMJSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 mins by TLC scanner-based analysis relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.75, ALogP 0.19, HBA 8, HBD 3, PSA 105.56, QED 0.58
Compound (SMILES): Cc1c(C(=O)N2CC[C@H](N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SSPTXLBVVNUJHQ-AWEZNQCLSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.49, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.66
Compound (SMILES): C[C@H]1O[C@]2(OCc3ccc(Cc4ccc(Cl)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HZMKJODCNVFJEY-PXQMDTLBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 382.87, ALogP 2.18, HBA 6, HBD 3, PSA 79.15, QED 0.74
Compound (SMILES): COc1ccc(-c2c(C(OC(C)(C)C)C(=O)[O-])n(C)c3ccccc23)cc1.[Na+]
InChIKey: WRCYZJHZKMJYRO-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant full length C-terminal His-tagged HIV1 integrase expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of recombinant C-terminal FLAG-tagged LEDGF/p75-induced integration of viral 32-mer blunt-ended U5 DNA into pBR322 DNA preincubated with enzyme for 30 mins followed by viral and target DNA addition and subsequent addition of LEDGF/p75 after 5 mins measured after 90 mins by HTRF assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 4.79, HBA 4, HBD 1, PSA 60.69, QED 0.7
Compound (SMILES): CC(NC/N=C/c1ccccc1)c1ccc2ncccc2c1
InChIKey: ACZVVKATJHTRPL-DEDYPNTBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 289.38, ALogP 3.96, HBA 3, HBD 1, PSA 37.28, QED 0.72
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(S(N)(=O)=O)c4)ccc3s1)CCNC2
InChIKey: PDSPVYDSAIPABX-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 571.75, ALogP 3.55, HBA 9, HBD 4, PSA 135.44, QED 0.21
Compound (SMILES): Cc1cnc(C(=O)N2CCN(C(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)CC2)cn1
InChIKey: MDIBRJYDSZHEAL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.5, ALogP 2.49, HBA 6, HBD 1, PSA 108.63, QED 0.66
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](N)CSC(=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: IROUNNXWXIOBNG-PCPJGPLYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His6-tagged KDM4A (1 to 359 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotin-labeled peptide substrate addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1880.08
Compound (SMILES): CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2OC)cc(OCC)n1
InChIKey: NSURTEXUILZYOP-LXANVCGNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 654.6, ALogP 6.19, HBA 9, HBD 1, PSA 95.4, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OC)c(O)c([C@@H]4CCC(=O)N4)c3o2)cc1
InChIKey: MDAYPUNLRZXDDU-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 secs for 1 hr by Ellman's assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 381.38, ALogP 3.13, HBA 6, HBD 2, PSA 98, QED 0.72
Compound (SMILES): COc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
InChIKey: KPKUASJRSIECLJ-SNVBAGLBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 312.35, ALogP 3.65, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YVKUUWHTLUZQMB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 468.61, ALogP 4.07, HBA 7, HBD 0, PSA 59.31, QED 0.37
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2-c2nn[nH]n2)c(Cl)c1
InChIKey: KTWSLBGNGZIDMS-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation using 39nt-m6 A-ssDNA and 2OG incubated for 2 hrs by non-denaturing polyacrylamide electrophoresis method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.26, ALogP 5.19, HBA 6, HBD 2, PSA 92.52, QED 0.49
Compound (SMILES): COc1cc(O)cc(C)c1-c1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3(C)C
InChIKey: NMJKMQYYERILCV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length C-terminal His-tagged PARP1 expressed in Sf9 insect cells preincubated for 15 mins followed by NAD+ addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 18310 nM (pChEMBL 4.739999771118164)
Descriptors: MW 472.49, ALogP 5.22, HBA 7, HBD 5, PSA 127.45, QED 0.27
Compound (SMILES): COc1cc(C(F)(F)F)nc2ccc(COc3ccc(OCc4ccc(F)cc4)c(/C=C/C(=O)O)c3)cc12
InChIKey: UNHIUMCBLSQLBD-VZUCSPMQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 527.47, ALogP 6.66, HBA 5, HBD 1, PSA 77.88, QED 0.19
Compound (SMILES): Cc1ccccc1CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: JHRAAKUWKAUWJB-XWXWGSFUSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 482.54, ALogP -0.15, HBA 12, HBD 4, PSA 188.7, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-FCXRPNKRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): O=C(O)c1ccc(N2CC(c3ccc(Cl)cc3)CC2=O)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: VNUQXHFAQUSOCT-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 525.41, ALogP 6.68, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn([C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: IKKZMURXPGIWRT-ZJCHSKCTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 588.67, ALogP -0.69, HBA 12, HBD 5, PSA 208.48, QED 0.22
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)C(=O)N(C(CO)c3cccc(Cl)c3)C4)n2)cn1
InChIKey: BPOZAQHOAURPCX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 460.93, ALogP 3.96, HBA 7, HBD 2, PSA 96.17, QED 0.45
Compound (SMILES): O=C1/C(=N\Nc2cn[nH]c(=O)c2Cl)c2cc(Cl)ccc2N1c1ccc(Cl)cc1
InChIKey: KBTMCYIMYDFFLJ-JLPGSUDCSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 14070 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.67, ALogP 4.22, HBA 5, HBD 2, PSA 90.45, QED 0.6
Compound (SMILES): C/C(=C1/c2ccc(Cc3c(C4CC4)nc4ccc(Cl)cn34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
InChIKey: ZOKBCLWPLALHLZ-CVKSISIWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of chimeric GAL4-fused human PPARgamma transfected in HEK293EBNA cells measured at 24 hrs after drug treatment by steady-Glo luciferase assay reagent based luminescence assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 528.97, ALogP 6.14, HBA 6, HBD 1, PSA 85.42, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(-c3ccc(F)cc3)o2)cc1
InChIKey: XOJKCNUNFOFTBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells microsomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 83800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 319.32, ALogP 2.19, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CC#N)c1cc(F)cc(F)c13)[nH]c2=O
InChIKey: JPLMWQFVSFXHLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 440.45, ALogP 1.84, HBA 6, HBD 1, PSA 96.33, QED 0.72
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DQMFDAMIJDOTJI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP1 expressed in Escherichia coli NEB cells by surface plasmon resonance method
Measurement: Kd = 400000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 314.34, ALogP 1.97, HBA 5, HBD 0, PSA 55.15, QED 0.87
Compound (SMILES): Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC(CF)C2)cc1
InChIKey: SYXNLFSRGJWUCI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradation of ERalpha incubated for 24 hrs by In-Cell Western assay
Measurement: IC50 = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 491.58, ALogP 6.22, HBA 6, HBD 1, PSA 59, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccccc1Cl)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccccc1Cl)CC2
InChIKey: MNPBKGIEHGWVLP-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 633.57, ALogP 7.74, HBA 5, HBD 0, PSA 60.47, QED 0.22
Compound (SMILES): COc1ccc(/C=C/c2ccnc3nc(N4CCCCC4)[nH]c(=O)c23)cc1
InChIKey: BCPDSCWTIKOWDJ-VMPITWQZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 362.43, ALogP 3.49, HBA 5, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CC[C@H]3CCCN3C)cc(F)c2F)c1
InChIKey: DWIFPRVVASXUJK-GOSISDBHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 2222 nM (pChEMBL 5.650000095367432)
Descriptors: MW 359.46, ALogP 4.06, HBA 3, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): Cc1c(C(=O)N2CC3CC3(O)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: KKCSRULWEBXYPS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.4, ALogP 0.69, HBA 7, HBD 2, PSA 104.11, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1cccc(Cl)c1
InChIKey: WJSNUMIOITZHKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 336.76, ALogP 2.02, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): Cc1cnn(-c2ccncc2N2CCC(C(=O)N(C)C)CC2)c1
InChIKey: MYSVNUHQXQZBQE-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of CH24H expressing human 293-F cells for 15 minutes using [14C] cholesterol as substrate and measured after 5 hrs by trypan blue staining based thin-layer chromatography
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 313.41, ALogP 1.88, HBA 5, HBD 0, PSA 54.26, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)cc(S(C)(=O)=O)c1O
InChIKey: XSNDBCXTZMGFDN-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.75, ALogP 3.02, HBA 6, HBD 2, PSA 109.77, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)C(=O)O
InChIKey: CJFOWMIWBPMQJF-BDTNDASRSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 555.63, ALogP 2.02, HBA 8, HBD 4, PSA 159.19, QED 0.31
Compound (SMILES): CNCC(O)CN1CCOc2ccccc2C1
InChIKey: IFULMTDFGNCXTA-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.31, ALogP 0.46, HBA 4, HBD 2, PSA 44.73, QED 0.8
Compound (SMILES): Cc1cccc(OCc2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: FGOIXPDJFSFBTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.39, ALogP 1.09, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)cnc23)cc1Cl
InChIKey: OKYGAOGCQMSEQD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 436.92, ALogP 3.01, HBA 7, HBD 1, PSA 103.18, QED 0.64
Compound (SMILES): Cc1ccc([Te]Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ARFHGTGKXRNEDW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 388.95
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@@H](NC(=O)OC(C)(C)C)CCS3)cc1
InChIKey: FTKDNKJAEGHLKX-OWHBQTKESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 697.92, ALogP 5.81, HBA 8, HBD 3, PSA 134.27, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(S(=O)(=O)Cc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: FUCDPKMSCYXLSE-VJGNERBWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 673.81, ALogP 1.96, HBA 9, HBD 4, PSA 184.1, QED 0.19
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)C3CN(C(C)=O)C3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: QOPZQHBTJONAHJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 631.02, ALogP 5.8, HBA 6, HBD 1, PSA 78.79, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: USGTZNGCEOZTCY-QRQLOZEOSA-N
Target: Carboxypeptidase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48052
Assay: Inhibition of human CPA2 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 455.49, ALogP 1.69, HBA 5, HBD 5, PSA 158.82, QED 0.21
Compound (SMILES): Cn1c(Oc2ccccc2-c2ccc(Cl)cc2)cc(=O)n(O)c1=O
InChIKey: GQIUZJKNJVENMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 344.75, ALogP 2.9, HBA 6, HBD 1, PSA 73.46, QED 0.74
Compound (SMILES): CCC(C)(CN)c1cccc(-c2ccnc3[nH]nc(C)c23)c1
InChIKey: VCSJQBDUQWNXOG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 294.4, ALogP 3.56, HBA 3, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: RGJNZWLURNIGOC-AXQSWHRVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2543.05
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIKey: KQYVDEWSKFDTLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 471.6, ALogP 4.83, HBA 5, HBD 0, PSA 53.09, QED 0.33
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCN1CCCC1=O
InChIKey: AEJULKFUIXWPOX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 505.67, ALogP 2.26, HBA 8, HBD 1, PSA 77.07, QED 0.62
Compound (SMILES): COC(=O)N1CCN(c2ccc(NC(=O)Cc3cnc(-c4ccnc(C)c4)c(C)c3)nc2)CC1
InChIKey: VCHHZXZFRONTDH-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 460.54, ALogP 3.23, HBA 7, HBD 1, PSA 100.55, QED 0.62
Compound (SMILES): CO[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@H](C(=O)O)CC1
InChIKey: VOICMNBKPATLIE-AJHZIAPWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat LBD (267 to 516 residues) expressed in human Jurkat cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 657.58, ALogP 5.68, HBA 5, HBD 1, PSA 100.98, QED 0.3
Compound (SMILES): Nc1ncnn2c(-c3cccnc3)cc(-c3ccnn3C3CCCCCC3)c12
InChIKey: HRPXMAQGILPJCT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 373.46, ALogP 4.13, HBA 7, HBD 1, PSA 86.92, QED 0.55
Compound (SMILES): CC1(Nc2nc(-c3ccnc(C(F)(F)F)c3)nc3cnccc23)CC1
InChIKey: NGJZHIRWPATXFQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 345.33, ALogP 4.07, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): Cc1c(C(=O)N2CCN(C(C#N)c3cccs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WPDARJZUNYQHLT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.51, ALogP 1.6, HBA 9, HBD 1, PSA 115.32, QED 0.51
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(-c2ccc3ccccc3c2)cc1)c1cccc2cnccc12
InChIKey: RPOSIMUPVIWRSS-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.63, ALogP 5.64, HBA 4, HBD 2, PSA 71.09, QED 0.26