lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIKey: IVUGFMLRJOCGAS-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.59, ALogP 6.64, HBA 9, HBD 2, PSA 111.73, QED 0.26
Compound (SMILES): c1ccc(-c2cc3nc(-c4ccco4)cc(N4CCNCC4)n3n2)cc1
InChIKey: KQLRWNDDMAAWBK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.03209 nM (pChEMBL 10.489999771118164)
Descriptors: MW 345.41, ALogP 3.07, HBA 6, HBD 1, PSA 58.6, QED 0.62
Compound (SMILES): CC[C@@]1(c2ccccc2)C(=O)N(C(=O)OC(C)C)N1C(=O)OC(C)C
InChIKey: BFJKRGSTHYCFLM-GOSISDBHSA-N
Target: Palmitoyl-protein thioesterase ABHD10, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q6PE15
Assay: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of PME-1: fluorescence-based dose response biochemical gel-based competitive Activity-Based Protein Profiling (ABPP) inhibition of ABHD10 Set 1. (Class of assay: confirmatory) 
Measurement: IC50  130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 348.4, ALogP 3.44, HBA 5, HBD 0, PSA 76.15, QED 0.83
Compound (SMILES): CN1CCc2cc3c(cc2C1)OCO3
InChIKey: XNZFFRJWTVYMBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 191.23, ALogP 1.4, HBA 3, HBD 0, PSA 21.7, QED 0.62
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCC2=CCCCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1
InChIKey: FITKMYQMIUALNH-BECKZAOQSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  44900 nM (pChEMBL 4.3480000495910645)
Descriptors: MW 644.86, ALogP 5.62, HBA 5, HBD 2, PSA 103.97, QED 0.33
Compound (SMILES): COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C
InChIKey: YUKWVHPTFRQHMF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 452.56, ALogP 3.47, HBA 9, HBD 1, PSA 86.44, QED 0.61
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1
InChIKey: RHCFILLLVZJMAG-DHRITJCHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.44, ALogP 3.37, HBA 8, HBD 0, PSA 87.19, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccc(C(F)(F)F)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIKey: DGFMXYCUCHIROH-IOKPGSKQSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 664.7, ALogP 4.9, HBA 7, HBD 3, PSA 137.51, QED 0.3
Compound (SMILES): C=CCn1c(=O)/c(=C2/SC(C)=C(C)N2CC)s/c1=C1/C(=O)N(CC)C(=S)N1c1ccccc1
InChIKey: RONPYILGBDKLBI-RSFSRFMPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.7, ALogP 3.24, HBA 7, HBD 0, PSA 48.79, QED 0.47
Compound (SMILES): O=NN(CC(=O)NNc1ccccc1)CC(=O)NNc1ccccc1
InChIKey: GMCWBXDBYUUHBM-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  23195 nM (pChEMBL 4.635000228881836)
Descriptors: MW 342.36, ALogP 1.26, HBA 6, HBD 4, PSA 114.93, QED 0.4
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C(C)C)C(=O)c1ccccc12
InChIKey: IHZIEODLMNIIHU-KNQAVFIVSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  45228 nM (pChEMBL 4.34499979019165)
Descriptors: MW 383.88, ALogP 4.3, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: BHQOILQQNYFTMM-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  1483 nM (pChEMBL 5.828999996185303)
Descriptors: MW 477.56, ALogP 5.85, HBA 5, HBD 1, PSA 77.13, QED 0.34
Compound (SMILES): CC(C)(C)[S@+]([O-])N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO
InChIKey: YOONRACURWGVIS-VELXTTODSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 572.71, ALogP 5.58, HBA 6, HBD 2, PSA 101.41, QED 0.27
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(F)cc2)cn2c(-c3ccc(S(C)(=O)=O)cc3)cnc12
InChIKey: SIMOAYSJRQNRAC-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  3150 nM (pChEMBL 5.501999855041504)
Descriptors: MW 423.47, ALogP 4.17, HBA 5, HBD 1, PSA 80.54, QED 0.53
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(OC(F)(F)F)c3)CC2)c1
InChIKey: DYMUNDVULGLTMX-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 410.47, ALogP 4.12, HBA 4, HBD 1, PSA 40.63, QED 0.77
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1cccc2c1-c1ccccc1C2=O.O=C(O)C(F)(F)F
InChIKey: PMUCBTZAJDXKSQ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 466.54, ALogP 4.02, HBA 6, HBD 2, PSA 87.46, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccccc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: UNGGSKKLRRXJRQ-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  2929 nM (pChEMBL 5.5329999923706055)
Descriptors: MW 435.48, ALogP 4.56, HBA 5, HBD 1, PSA 77.13, QED 0.42
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)C1=O
InChIKey: HLNYIAPJLJSOQM-GTKRZRNESA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  6910 nM (pChEMBL 5.160999774932861)
Descriptors: MW 727.91, ALogP 3.86, HBA 6, HBD 2, PSA 113.5, QED 0.19
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)cc3F)CC2)c1
InChIKey: CZNUZVKHYUDDIM-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 378.9, ALogP 4.01, HBA 3, HBD 1, PSA 31.4, QED 0.8
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: KWNUMTWDWUYHQE-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 395.36, ALogP 4.52, HBA 3, HBD 1, PSA 31.4, QED 0.76
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
InChIKey: NDYXAJZYGMHQDN-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Activation of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using L-AMC as substrate measured after 1 hr by fluorescence assay
Measurement: AC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 458.46, ALogP 4.2, HBA 5, HBD 2, PSA 95.94, QED 0.67
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCC2CCOCC2)cc1
InChIKey: KZNIUIZTJHSHOI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 347.42, ALogP 3.44, HBA 6, HBD 1, PSA 72.82, QED 0.76
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: VUEYMYWPOLZJQS-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 408.49, ALogP 4.23, HBA 3, HBD 1, PSA 31.4, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccnc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: QRUQGNUVOKPLBY-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  3179 nM (pChEMBL 5.498000144958496)
Descriptors: MW 452.51, ALogP 4.71, HBA 6, HBD 1, PSA 90.02, QED 0.43
Compound (SMILES): CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(OC)c2)O1
InChIKey: ZOHSXZUSSPRGFE-HPBDAGMYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 407.47, ALogP 0.97, HBA 6, HBD 3, PSA 109.36, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1ccc(F)cc1
InChIKey: GNYXIALVNFGQBP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67536 nM (pChEMBL 4.170000076293945)
Descriptors: MW 339.32, ALogP 3.83, HBA 5, HBD 0, PSA 69.4, QED 0.52
Compound (SMILES): O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: OOEKBGPRZVYWDX-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  60210 nM (pChEMBL 4.21999979019165)
Descriptors: MW 446.46, ALogP 2.37, HBA 6, HBD 1, PSA 105.77, QED 0.46
Compound (SMILES): Cl.O=C(CCN1CCCCCC1)Nc1ccccc1F
InChIKey: DKKORVWDLYPTNN-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.34, ALogP 3.03, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccc(C(F)(F)F)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: FELLIWPCCGBPGA-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  2558 nM (pChEMBL 5.5920000076293945)
Descriptors: MW 517.51, ALogP 6.52, HBA 5, HBD 1, PSA 77.13, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C=C(c2ccc(-c3cnc4ccccc4c3)cc2)C1=O
InChIKey: OFVYGCLVPWTVFS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 12515 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.41, ALogP 4.85, HBA 3, HBD 0, PSA 47.03, QED 0.67
Compound (SMILES): O=C(COC(=O)c1cc(F)c(F)cc1Cl)NC1CCCCCC1
InChIKey: LHUNVSRWWZVICH-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13100 nM (pChEMBL 4.882999897003174)
Descriptors: MW 345.77, ALogP 3.61, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): FC(F)(F)c1cc(N2CCN(C(=S)Nc3cc(Cl)ccn3)CC2)cc(C(F)(F)F)c1
InChIKey: ITEDEZLHZFJXDA-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.85, ALogP 5.29, HBA 3, HBD 1, PSA 31.4, QED 0.48
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)c1
InChIKey: KZFHCEFEJNGUPX-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.51, ALogP 4.78, HBA 4, HBD 1, PSA 44.29, QED 0.57
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: XTIRIQRCSVUTJZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.83, ALogP 5.7, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4c(c3)OCO4)CC2)c1
InChIKey: TXOHPVWTGPDJEF-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.48, ALogP 2.95, HBA 5, HBD 1, PSA 49.86, QED 0.82
Compound (SMILES): Cc1csc(N(C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)n1
InChIKey: SPELJMMHADSFPK-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5730 nM (pChEMBL 5.242000102996826)
Descriptors: MW 410.46, ALogP 3.84, HBA 6, HBD 1, PSA 105.44, QED 0.47
Compound (SMILES): Cc1nc2nc(C)c(C)nc2nc1C
InChIKey: JLSLIIZFVRDVFC-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 188.23, ALogP 1.65, HBA 4, HBD 0, PSA 51.56, QED 0.63
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: OEXSEGXGNCSJRP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone accumulation incubated for 30 mins by flow cytometric method
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 322.41, ALogP 1.93, HBA 5, HBD 1, PSA 60.03, QED 0.83
Compound (SMILES): Cc1c(NC(=O)c2cc3ccccc3o2)cccc1-n1cnnn1
InChIKey: VVLZVCWIMCMXFC-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  6180 nM (pChEMBL 5.209000110626221)
Descriptors: MW 319.32, ALogP 2.97, HBA 6, HBD 1, PSA 85.84, QED 0.63
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1cnccn1)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UYTKZDVOMMYUBW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.39, ALogP 4.9, HBA 4, HBD 1, PSA 58.12, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIKey: PKWHAAZTNXIQMC-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 408.41, ALogP 1.6, HBA 7, HBD 3, PSA 136.28, QED 0.53
Compound (SMILES): COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)c1
InChIKey: DCNPZXSAYCIWSI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1170 nM (pChEMBL 5.932000160217285)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: CDHYMMSTDFXWEP-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 380.44, ALogP 3.93, HBA 3, HBD 1, PSA 31.4, QED 0.8
Compound (SMILES): CCOC(=O)N1C(=O)[C@@](CC)(c2cccc(C)c2)N1C(=O)OCC
InChIKey: MVYVYJCEJCZRKL-QGZVFWFLSA-N
Target: Palmitoyl-protein thioesterase ABHD10, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q6PE15
Assay: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of PME-1: fluorescence-based dose response biochemical gel-based competitive Activity-Based Protein Profiling (ABPP) inhibition of ABHD10 Set 2. (Class of assay: confirmatory) 
Measurement: IC50  60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 334.37, ALogP 2.97, HBA 5, HBD 0, PSA 76.15, QED 0.85
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: RBOAJFBNHJWMOW-DOKVQHETSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10130 nM (pChEMBL 4.989999771118164)
Descriptors: MW 684.8, ALogP 7.28, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: MXAYKZJJDUDWDS-LBPRGKRZSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.03
Compound (SMILES): CC(Cc1ccccc1)=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: MDLYJQMAOSZFKC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 333.37, ALogP 2.49, HBA 5, HBD 1, PSA 101.67, QED 0.5
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)cc1
InChIKey: MIISNFZCQYXPLO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1520 nM (pChEMBL 5.817999839782715)
Descriptors: MW 417.47, ALogP 3.27, HBA 7, HBD 0, PSA 76.11, QED 0.51
Compound (SMILES): COC(=O)c1cc(C(=O)OCC(=O)NC2CCCCCCC2)cc([N+](=O)[O-])c1
InChIKey: AURRMBQYVOKYDF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7090 nM (pChEMBL 5.14900016784668)
Descriptors: MW 392.41, ALogP 2.77, HBA 7, HBD 1, PSA 124.84, QED 0.45
Compound (SMILES): CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C1CCS(=O)(=O)C1
InChIKey: ZYHCSMZTIDZWTI-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  2220 nM (pChEMBL 5.6539998054504395)
Descriptors: MW 478, ALogP 2.78, HBA 7, HBD 0, PSA 89.34, QED 0.41
Compound (SMILES): Cn1c(NCCN2CCCC2)nc2cc(-c3ccsc3)sc2c1=O
InChIKey: VCXMMBRDGHGJTK-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  55770 nM (pChEMBL 4.254000186920166)
Descriptors: MW 360.51, ALogP 3.23, HBA 7, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): Cc1nc2cc(-c3ccncc3)nn2c(N2CCN(C(=O)c3ccoc3)CC2)c1C
InChIKey: NLBIWQGRUGFROS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.02749 nM (pChEMBL 10.5600004196167)
Descriptors: MW 402.46, ALogP 2.96, HBA 7, HBD 0, PSA 79.77, QED 0.52
Compound (SMILES): CN(CCc1ccccc1)C(C(=O)c1ccc2c(c1)OCO2)c1nnnn1-c1ccccc1NC(=O)OC(C)(C)C
InChIKey: DDUWDIFZVVFHBQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 3265 nM (pChEMBL 5.489999771118164)
Descriptors: MW 556.62, ALogP 4.84, HBA 10, HBD 1, PSA 120.7, QED 0.29
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3cc(-c4ccccc4)nc4cc(-c5cccc(Cl)c5)nn34)CC2)cc1
InChIKey: SDCPLCBUKZAHLH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  3040 nM (pChEMBL 5.517000198364258)
Descriptors: MW 524.02, ALogP 5.69, HBA 6, HBD 0, PSA 62.97, QED 0.3
Compound (SMILES): Cc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(=O)Cc4ccccc4)CC3)=C(O)C2)cc1
InChIKey: CVARUJDNUQOXOT-ZTKZIYFRSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.59, ALogP 3.71, HBA 5, HBD 1, PSA 73.21, QED 0.64
Compound (SMILES): COCC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(F)cc4)cc3[C@@H]21
InChIKey: OWZWTDQWRCAHMI-NQSCKRDGSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  948 nM (pChEMBL 6.0229997634887695)
Descriptors: MW 384.45, ALogP 2.84, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccncc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: GJPRSIGHIYAOGV-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  13271 nM (pChEMBL 4.876999855041504)
Descriptors: MW 450.5, ALogP 4.9, HBA 6, HBD 1, PSA 90.02, QED 0.41
Compound (SMILES): Cc1c(C)c2cc(Cl)c(OCC(=O)NCCCN3CCCC3=O)cc2oc1=O
InChIKey: QCUOERNWITXGBL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 3713 nM (pChEMBL 5.429999828338623)
Descriptors: MW 406.87, ALogP 2.57, HBA 5, HBD 1, PSA 88.85, QED 0.56
Compound (SMILES): CCCCNc1c(-c2ccc(OC)c(SC(C)CC)c2)nc2ccc(C)cn12.O=C(O)C(F)(F)F
InChIKey: YVUVWKNIKRNFOY-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 397.59, ALogP 6.42, HBA 5, HBD 1, PSA 38.56, QED 0.33
Compound (SMILES): CCOC(=O)Nc1cccc2c1-c1ccc([N+](=O)[O-])cc1C2=O
InChIKey: WNTFHGJNOCHBRV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.28, ALogP 3.37, HBA 5, HBD 1, PSA 98.54, QED 0.59
Compound (SMILES): N#Cc1ccc(NC(=O)COC(=O)C2CCC2)cc1
InChIKey: UOOFUHCMOIJCOA-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 21680 nM (pChEMBL 4.659999847412109)
Descriptors: MW 258.28, ALogP 1.84, HBA 4, HBD 1, PSA 79.19, QED 0.84
Compound (SMILES): CC1COc2c3ccccc3nn21
InChIKey: VFDUJYBGFGFBLY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 174.2, ALogP 1.99, HBA 3, HBD 0, PSA 27.05, QED 0.61
Compound (SMILES): CN(C)c1ccc(N=Nc2nccs2)cc1
InChIKey: GYNBRTUYPVOSGE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67406 nM (pChEMBL 4.171000003814697)
Descriptors: MW 232.31, ALogP 3.62, HBA 5, HBD 0, PSA 40.85, QED 0.76
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(N[S+](C)(=O)[O-])nn3)CC2)c1
InChIKey: DZULRHYWGBUOAC-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.55, ALogP 1.59, HBA 7, HBD 2, PSA 109.34, QED 0.56
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cc(Br)cc(C(F)(F)F)c3)CC2)c1
InChIKey: ACTOPBIIHGTMCR-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 473.36, ALogP 5, HBA 3, HBD 1, PSA 31.4, QED 0.62
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2Nc2cnc3ccccc3n2)cc1
InChIKey: ZEEUKGDEIRTJNY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 377.41, ALogP 4.29, HBA 7, HBD 1, PSA 89.37, QED 0.5
Compound (SMILES): Nc1nc2ncccn2c1-c1ccc(F)c(F)c1
InChIKey: KLPUCZAQKMYFRL-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 9386 nM (pChEMBL 5.03000020980835)
Descriptors: MW 246.22, ALogP 2.26, HBA 4, HBD 1, PSA 56.21, QED 0.72
Compound (SMILES): CC(=O)N1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccc1Cl
InChIKey: BQTASLHKJPGCBM-MYSJAJEPSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1090 nM (pChEMBL 5.9629998207092285)
Descriptors: MW 492.96, ALogP 2.39, HBA 6, HBD 2, PSA 104.53, QED 0.57
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc([N+](=O)[O-])c1
InChIKey: LYRBSYVFHGVGJX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7100 nM (pChEMBL 5.14900016784668)
Descriptors: MW 388.22, ALogP 4.05, HBA 4, HBD 0, PSA 75.81, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1
InChIKey: YJFHXEWRTFJWFJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.02297 nM (pChEMBL 10.640000343322754)
Descriptors: MW 387.44, ALogP 3.32, HBA 6, HBD 0, PSA 66.88, QED 0.54
Compound (SMILES): O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCN1CCOCC1
InChIKey: FZIQQEJPDWWXKG-ICYBTLHLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 619.81, ALogP 3.05, HBA 6, HBD 2, PSA 107.21, QED 0.45
Compound (SMILES): CCC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4cccc(F)c4)cc3[C@@H]21
InChIKey: SFMKYQRQRSGMSM-NQSCKRDGSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  184 nM (pChEMBL 6.735000133514404)
Descriptors: MW 368.45, ALogP 3.6, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: UQCWMEZTCYFSFD-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 28463 nM (pChEMBL 4.546000003814697)
Descriptors: MW 449.53, ALogP 2.66, HBA 6, HBD 2, PSA 125.64, QED 0.45
Compound (SMILES): CCCOC(=O)N1C(=O)[C@@](CC)(c2ccc(C)cc2)N1C(=O)OCCC
InChIKey: BCBBCONYOKVIID-LJQANCHMSA-N
Target: Palmitoyl-protein thioesterase ABHD10, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q6PE15
Assay: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of PME-1: fluorescence-based dose response biochemical gel-based competitive Activity-Based Protein Profiling (ABPP) inhibition of ABHD10 Set 1. (Class of assay: confirmatory) 
Measurement: IC50  12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 362.43, ALogP 3.75, HBA 5, HBD 0, PSA 76.15, QED 0.77
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2c(F)cccc2F)c1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JWDOQHCPKVOIDO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.29, ALogP 6.31, HBA 3, HBD 2, PSA 75.95, QED 0.34
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: STKKCFZXPIVRFC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.01481 nM (pChEMBL 10.829999923706055)
Descriptors: MW 473.92, ALogP 4.87, HBA 7, HBD 0, PSA 80.02, QED 0.37