lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CCNc2nc(-c3ccccn3)nnc2-c2ccccc2)cc1
InChIKey: MAJTYCMZKVEQLD-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 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 353.43, ALogP 4.26, HBA 5, HBD 1, PSA 63.59, QED 0.56
Compound (SMILES): CC1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl
InChIKey: ZPGDFOJUIXQMMP-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  10100 nM (pChEMBL 4.995999813079834)
Descriptors: MW 466.35, ALogP 2.9, HBA 5, HBD 1, PSA 107.34, QED 0.73
Compound (SMILES): CN(N=Nc1[nH]cnc1C(N)=O)C1CCCCC1
InChIKey: RHFNBVHPCYWCNV-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 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 250.31, ALogP 1.77, HBA 4, HBD 2, PSA 99.73, QED 0.63
Compound (SMILES): CC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4cccc(F)c4)cc3[C@@H]21
InChIKey: PAWFNCKMXJFLIW-DUXKGJEZSA-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  832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 354.43, ALogP 3.21, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): O=C(c1ccccc1F)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N[C@@H]2CO
InChIKey: FVYMDQNVOKPIEP-VHSSKADRSA-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  1530 nM (pChEMBL 5.815000057220459)
Descriptors: MW 405.27, ALogP 3.58, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): C#CCN(C[C@H]1[C@H](OC(=O)NC2CCCC2)[C@H](OC(=O)NC2CCCC2)C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1
InChIKey: RDEHPVFRMAWZGQ-UPYFENACSA-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  47500 nM (pChEMBL 4.322999954223633)
Descriptors: MW 704.85, ALogP 4.52, HBA 8, HBD 2, PSA 151.42, QED 0.27
Compound (SMILES): O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCc1cccc(C(F)(F)F)c1
InChIKey: WSUHBEUCHJIHQF-MTMXIJGSSA-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  4980 nM (pChEMBL 5.302999973297119)
Descriptors: MW 664.77, ALogP 5.94, HBA 4, HBD 2, PSA 94.74, QED 0.31
Compound (SMILES): CCc1c(C)nc2cc(-c3cccc(OC)c3)nn2c1N1CCN(C(=O)c2ccoc2)CC1
InChIKey: RYCARGPYNCIVIL-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 = 4.997 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.52, ALogP 3.83, HBA 7, HBD 0, PSA 76.11, QED 0.46
Compound (SMILES): O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccccc12
InChIKey: XISMXQJXDBDZSJ-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of recombinant human CYP4F2 expressed in baculovirus-infected insect cells in presence of arachidonic acid and NADPH incubated for 15 mins by jump-dilution assay relative to control
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 290.24, ALogP 4.48, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): CC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccccc4)cc3[C@@H]21
InChIKey: CDQVWJYKNCXYKL-DUXKGJEZSA-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  8170 nM (pChEMBL 5.0879998207092285)
Descriptors: MW 336.43, ALogP 3.07, HBA 3, HBD 1, PSA 43.78, QED 0.92
Compound (SMILES): CC(c1nc2ccccc2[nH]1)n1c(=O)c(-c2cccs2)nc2ccccc21
InChIKey: VLQIPFLGKYPKHQ-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 = 8144 nM (pChEMBL 5.090000152587891)
Descriptors: MW 372.45, ALogP 4.61, HBA 5, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCC2)[C@@H](CO)N3)c1
InChIKey: CNVMPDOGNAGJNR-UEVCKROQSA-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  7130 nM (pChEMBL 5.146999835968018)
Descriptors: MW 392.5, ALogP 3.84, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CCOC(=O)[C@]12Cc3ccc(C)cc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
InChIKey: NHXPQRRVWUTAQQ-SQHAQQRYSA-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  19115 nM (pChEMBL 4.718999862670898)
Descriptors: MW 433.55, ALogP 4.89, HBA 4, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: ZDTNKHNZNGPMJY-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.42, ALogP 5.35, HBA 2, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): O=C(NC1CCCCC1)C(c1cc2ccccc2o1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: KMZVPYBFECAAEE-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  2192 nM (pChEMBL 5.658999919891357)
Descriptors: MW 467.53, ALogP 5.44, HBA 6, HBD 1, PSA 90.27, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)O3)cc1
InChIKey: GQPLODGYDYCVNT-KSWJDTNCSA-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 = 16250 nM (pChEMBL 4.789999961853027)
Descriptors: MW 650.62, ALogP 5.08, HBA 7, HBD 2, PSA 108.41, QED 0.32
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)o1
InChIKey: WDGNCIKLOCPBEJ-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  9820 nM (pChEMBL 5.007999897003174)
Descriptors: MW 318.29, ALogP 2.6, HBA 6, HBD 1, PSA 111.68, QED 0.51
Compound (SMILES): COc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1NC(=O)c1ccco1
InChIKey: YNKSUBWSGFISLX-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  33551 nM (pChEMBL 4.473999977111816)
Descriptors: MW 411.37, ALogP 3.47, HBA 7, HBD 2, PSA 132.94, QED 0.43
Compound (SMILES): Cn1c(N)c(N=O)c(=O)n(C)c1=S
InChIKey: ZNIGBVHXVZODGC-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 200.22, ALogP 0.43, HBA 7, HBD 1, PSA 82.38, QED 0.53
Compound (SMILES): CCC(c1nc2ccccc2[nH]1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: NHWIYXNGWYWBAJ-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  3788 nM (pChEMBL 5.421999931335449)
Descriptors: MW 370.41, ALogP 4.53, HBA 5, HBD 1, PSA 76.71, QED 0.5
Compound (SMILES): C=CCNC(=O)c1cc(-c2ccccc2)sc1N
InChIKey: GLPPGKGXTOHDSV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 assessed as reduction in conversion of linoleic acid to 13(S)-HpODE incubated for 10 mins followed by linoleic acid addition by UV-absorbance analysis
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 258.35, ALogP 2.91, HBA 3, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)O3)cc1
InChIKey: JQXCVRFSCSGTFT-DGIFUFQNSA-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 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 634.63, ALogP 5.38, HBA 6, HBD 2, PSA 99.18, QED 0.33
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccccc2)c(C)c1
InChIKey: PNCQDOWVNWILKC-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.37, ALogP 3.41, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cc(Cl)cc(C(F)(F)F)c3)CC2)c1
InChIKey: JQQSPCDKEXKUSI-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 428.91, ALogP 4.89, HBA 3, HBD 1, PSA 31.4, QED 0.69
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O
InChIKey: XAIKITABNJLTPO-GNBJCERTSA-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  13020 nM (pChEMBL 4.885000228881836)
Descriptors: MW 565.63, ALogP 1.32, HBA 11, HBD 2, PSA 144.17, QED 0.39
Compound (SMILES): Cc1cc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIKey: IHAALOSTTDBLBM-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 430.5, ALogP 5.08, HBA 3, HBD 1, PSA 31.4, QED 0.57
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1ccc(-c2ccc(F)c(F)c2)c2ccoc12
InChIKey: ACPYWUVVAGNCOF-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 < 3130 nM (pChEMBL 5.504000186920166)
Descriptors: MW 399.34, ALogP 5.59, HBA 2, HBD 1, PSA 42.24, QED 0.46
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIKey: BENAHSCGIDYNRC-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 439.46, ALogP 4.14, HBA 5, HBD 1, PSA 74.54, QED 0.44
Compound (SMILES): Cc1ccnc(NC(=S)N2CC[C@@H](Nc3cccc(C(F)(F)F)c3)C2)c1
InChIKey: SNVGXSBFCQAVMI-OAHLLOKOSA-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 380.44, ALogP 4.29, HBA 3, HBD 2, PSA 40.19, QED 0.78
Compound (SMILES): CCC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(F)c3)ccc1N(C)[C@@H]2CO
InChIKey: SFMKYQRQRSGMSM-WEYGHZABSA-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  2440 nM (pChEMBL 5.61299991607666)
Descriptors: MW 368.45, ALogP 3.6, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): Oc1ccc(-c2nccs2)cc1
InChIKey: PXNRJZLHXKIISI-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  28100 nM (pChEMBL 4.551000118255615)
Descriptors: MW 177.23, ALogP 2.52, HBA 3, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): CCC1Nc2ncnc(N3CCCCC3)c2N(Cc2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: FLDACYHRSIBDFA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 25489 nM (pChEMBL 4.590000152587891)
Descriptors: MW 385.9, ALogP 3.86, HBA 5, HBD 1, PSA 61.36, QED 0.87
Compound (SMILES): CCc1cccc2c(-c3csc(NC)n3)c[nH]c12
InChIKey: PVLVSUUIUDGVKE-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. SAR analysis of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  3990 nM (pChEMBL 5.39900016784668)
Descriptors: MW 257.36, ALogP 3.9, HBA 3, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): Nc1ccc(Nc2ccncc2)cc1
InChIKey: BGFGRYYEROKAHI-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 16940 nM (pChEMBL 4.769999980926514)
Descriptors: MW 185.23, ALogP 2.41, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: AVPQTLGTPGNTAF-YYXFMYSKSA-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  5330 nM (pChEMBL 5.2729997634887695)
Descriptors: MW 516.62, ALogP 2.99, HBA 7, HBD 1, PSA 105.61, QED 0.63
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)nc(S)n2C
InChIKey: QORHKAJQSDTLPQ-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 257.34, ALogP 0.77, HBA 5, HBD 2, PSA 63.99, QED 0.78
Compound (SMILES): COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCCc1ccccc1OC)C2
InChIKey: MGJXLAPIIOKKNS-HLADLETHSA-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 = 4833 nM (pChEMBL 5.320000171661377)
Descriptors: MW 504.63, ALogP 4.41, HBA 5, HBD 1, PSA 84.94, QED 0.51
Compound (SMILES): COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIKey: XGMQKVJTWVADHD-HJBDBDOVSA-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 = 20130 nM (pChEMBL 4.699999809265137)
Descriptors: MW 714.83, ALogP 7.29, HBA 7, HBD 3, PSA 112.6, QED 0.21
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)cn2c(-c3ccc(F)cc3)cnc12
InChIKey: YPFNZWMJZRERKF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  8238 nM (pChEMBL 5.084000110626221)
Descriptors: MW 423.47, ALogP 4.17, HBA 5, HBD 1, PSA 80.54, QED 0.53
Compound (SMILES): CCCCCNC(=O)C(c1ccc(C(F)(F)F)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: CZITZLPKDOIEAQ-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  2854 nM (pChEMBL 5.545000076293945)
Descriptors: MW 483.49, ALogP 5.57, HBA 5, HBD 1, PSA 77.13, QED 0.33
Compound (SMILES): COc1ccc(-c2cc3nc(C)c(C)c(N4CCN(C(=O)c5ccsc5)CC4)n3n2)cc1
InChIKey: AOOIESHWXUJQJB-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  3830 nM (pChEMBL 5.416999816894531)
Descriptors: MW 447.56, ALogP 4.05, HBA 7, HBD 0, PSA 62.97, QED 0.47
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: DCDKZJBLVTVJFM-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 381.33, ALogP 4.22, HBA 3, HBD 1, PSA 31.4, QED 0.79
Compound (SMILES): Cc1ccc(Cc2c(-c3ccc(Br)cc3)nc3cc(C)ccn23)cc1
InChIKey: KLOGJTFEGIVPOO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 391.31, ALogP 5.97, HBA 2, HBD 0, PSA 17.3, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: FJRLTZKWQAXEAI-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  1850 nM (pChEMBL 5.732999801635742)
Descriptors: MW 419.46, ALogP 4.3, HBA 5, HBD 1, PSA 77.13, QED 0.54
Compound (SMILES): Cc1ccsc1-c1cc2nc(NCCCN(C)C)n(C)c(=O)c2s1
InChIKey: PMMLKVSDQLNBIJ-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  47040 nM (pChEMBL 4.328000068664551)
Descriptors: MW 362.52, ALogP 3.4, HBA 7, HBD 1, PSA 50.16, QED 0.68
Compound (SMILES): CSC1=NN(c2ccccc2)CN(c2ccccc2)N1C
InChIKey: URGJVCWANUHTCB-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  75610 nM (pChEMBL 4.120999813079834)
Descriptors: MW 298.42, ALogP 3.45, HBA 5, HBD 0, PSA 22.08, QED 0.85
Compound (SMILES): COc1cccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(N3CCC(C(N)=O)CC3)o2)c1
InChIKey: UXJIBYNZIUFPBL-ZHACJKMWSA-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 = 675.61 nM (pChEMBL 6.170000076293945)
Descriptors: MW 467.55, ALogP 3.39, HBA 7, HBD 1, PSA 115.73, QED 0.57
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4ccccc4c3)CC2)c1
InChIKey: RUGBZCTWKBEUNI-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 376.53, ALogP 4.37, HBA 3, HBD 1, PSA 31.4, QED 0.67
Compound (SMILES): OCC1CCN(c2nc(-c3ccccn3)nnc2-c2ccccc2)CC1
InChIKey: VGPKJHVAVZKEKA-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 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 347.42, ALogP 2.81, HBA 6, HBD 1, PSA 75.03, QED 0.78
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: UHILQSVKIPUHLB-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human liver N-terminal His6-tagged PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3 -phosphoglycerate as substarte measured at 20 mins by resazurin based diaphorase coupled assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 394.47, ALogP 4.24, HBA 3, HBD 1, PSA 31.4, QED 0.77
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIKey: XAIKITABNJLTPO-MVYHEMRASA-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  10540 nM (pChEMBL 4.9770002365112305)
Descriptors: MW 565.63, ALogP 1.32, HBA 11, HBD 2, PSA 144.17, QED 0.39
Compound (SMILES): O=C(c1ccco1)N1CCN(c2cc(Cc3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: FTYJGNRACCWPCW-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  800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 497.99, ALogP 5.2, HBA 6, HBD 0, PSA 66.88, QED 0.33
Compound (SMILES): C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
InChIKey: JSQMQZOUAVKGAV-PDDCTVJXSA-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  10280 nM (pChEMBL 4.98799991607666)
Descriptors: MW 487.62, ALogP 2.58, HBA 6, HBD 1, PSA 100.04, QED 0.64
Compound (SMILES): Cc1nc2cc(-c3cccc(Cl)c3)nn2c(N2CCN(C(=O)c3ccsc3)CC2)c1C
InChIKey: WCBVGHLPTGRKFF-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  4620 nM (pChEMBL 5.335000038146973)
Descriptors: MW 451.98, ALogP 4.69, HBA 6, HBD 0, PSA 53.74, QED 0.45
Compound (SMILES): Cc1ccnc(NC(=S)N2CC3CN(c4cccc(C(F)(F)F)c4)CC3C2)c1
InChIKey: KRIXABFYBRTIIS-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 406.48, ALogP 4.17, HBA 3, HBD 1, PSA 31.4, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCC1(C)CC(=O)C(Br)=C21
InChIKey: UOCPVWVHJRUTEM-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 3209 nM (pChEMBL 5.489999771118164)
Descriptors: MW 307.19, ALogP 3.73, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@H]1CN(C)S(C)(=O)=O
InChIKey: MPIWGZXMVJKIHQ-LZJOCLMNSA-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  3350 nM (pChEMBL 5.474999904632568)
Descriptors: MW 472.57, ALogP 0.99, HBA 7, HBD 1, PSA 112.93, QED 0.65
Compound (SMILES): Cc1cnc(C(=O)Nc2c(O)n[nH]c2-c2ccccc2)cn1
InChIKey: JEEVIVUDFMMJEE-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  20300 nM (pChEMBL 4.692999839782715)
Descriptors: MW 295.3, ALogP 2.13, HBA 5, HBD 3, PSA 103.79, QED 0.69
Compound (SMILES): Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3cccc(Cl)c3)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: GXHBESKNHUHRIP-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  21741 nM (pChEMBL 4.663000106811523)
Descriptors: MW 511, ALogP 3.87, HBA 6, HBD 2, PSA 102.2, QED 0.39
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@]23CCN1C/C=C\I
InChIKey: QPBQHWRLVDNKCB-PLVMTXDNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 409.31, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): COc1ccc2c(c1)-c1c(ccn1C[C@H](C)N)C2
InChIKey: OTCPUISFVUWAGR-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): C[C@H](N)Cn1ccc2c(Cl)c(F)ccc21
InChIKey: BJHBBPWFHWHWOG-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): CO[C@@]1(C)C[C@H](c2ccccc2)c2c(c3ccccc3oc2=O)O1
InChIKey: ZGFASEKBKWVCGP-FOIQADDNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.36, ALogP 4.07, HBA 4, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): COc1c([C@H](CC(C)=O)c2ccccc2)c(=O)oc2ccccc12
InChIKey: FGAWENWBTHQLEE-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 322.36, ALogP 3.91, HBA 4, HBD 0, PSA 56.51, QED 0.67
Compound (SMILES): C[C@@H]1C[C@@H](N)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: SRXWNPSUBPQINT-NYMZXIIRSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of bovine kidney alpha-L-fucosidase
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 161.2, ALogP -1.56, HBA 4, HBD 4, PSA 86.71, QED 0.35
Compound (SMILES): C[C@@H]1CC(NCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: AYJDCDFTVZFKTB-UJNYZWNZSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibitory activity against beta-galactosidase in bovine liver
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 265.35, ALogP 0.31, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)N2CCCC2)C1
InChIKey: MTYYYARFZLUVMG-KXBFYZLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 426.39, ALogP 3.47, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C[C@H]([C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: NFYHRIITTGWAQV-UZLBHIALSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 470.44, ALogP 4.47, HBA 4, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): C[C@@H]([C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: NFYHRIITTGWAQV-JXFKEZNVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 470.44, ALogP 4.47, HBA 4, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@H](C)N2CCCC2)C1
InChIKey: ONEIDYFRAIKBGR-KBXCAEBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.36, ALogP 3.3, HBA 4, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@@H](C)N2CCCC2)C1
InChIKey: ONEIDYFRAIKBGR-KDOFPFPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 428.36, ALogP 3.3, HBA 4, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@@H](C)N2CCCC2)C1
InChIKey: MTYYYARFZLUVMG-BEFAXECRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.39, ALogP 3.47, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C[C@@H]1CN(CCC(=O)c2ccccc2)CC[C@]1(C)c1cccc(O)c1
InChIKey: IQGJBVSSFDCTAJ-VGSWGCGISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at from guinea pig cortical tissue
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 337.46, ALogP 4.26, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): Cc1cccc2c1O[P@@](=O)(OC[C@H](CO)OCn1cnc3c(O)nc(N)nc31)OC2
InChIKey: ZAYQPAHALAMQRS-IDPPAEMMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 437.35, ALogP 1.49, HBA 12, HBD 3, PSA 164.07, QED 0.46
Compound (SMILES): CC(NC(=O)OC(C)(C)C)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12.CO
InChIKey: NROBMRABQFGRAL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 456.89, ALogP 4.04, HBA 8, HBD 2, PSA 123.65, QED 0.47
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)OCc4cccc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIKey: UFZMRGCCVPDARB-CKVARHJQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 448.41, ALogP 3.33, HBA 8, HBD 1, PSA 108.85, QED 0.56
Compound (SMILES): Cc1cccc2c1O[P@](=O)(OC[C@H]1O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIKey: DBYXXPDVBXGZQA-NTOHGGQQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.31, ALogP 1.37, HBA 9, HBD 2, PSA 129.08, QED 0.7
Compound (SMILES): O=C1NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[P@]3(=O)OCc4cccc(-c5ccccc5)c4O3)O2)CC1/C=C/Br
InChIKey: QNJYJMLWACCWSM-XBKUWEFXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 579.34, ALogP 3.94, HBA 8, HBD 2, PSA 123.63, QED 0.49
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(=O)O)ccc23)cc1
InChIKey: SLRYYNVJPOWHGW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 534.59, ALogP 4.37, HBA 7, HBD 2, PSA 123.93, QED 0.36
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: BKFSYSKVGGJRTB-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.52, ALogP 4.87, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): CCCN1CCC2Cc3c(O)cccc3CC21
InChIKey: DYVLYWKEJHHXOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C=CCN1CCC2Cc3c(cccc3OC)CC21
InChIKey: ASEDQXVCNPLEIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN1CCC[C@H]1CO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IBWROCWYMVFROI-SFHVURJKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 455.94, ALogP 3.33, HBA 6, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): COc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2
InChIKey: VBLXZRJBLDJTEI-DINSCKPSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.33, ALogP 2.04, HBA 9, HBD 1, PSA 118.08, QED 0.57
Compound (SMILES): Cc1cccc2c1O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: OVLSREDRLCJLHH-XFNCPJSQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.33, ALogP 2.34, HBA 8, HBD 1, PSA 108.85, QED 0.61
Compound (SMILES): [11CH3]Sc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-AANZQFEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Selectivity for Dopamine transporter
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.c1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YXFYPWNHKYOINK-APTPAJQOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74