lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cc(Cl)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: DPGXCTRHTPYRPJ-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  3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.35, ALogP 4.67, HBA 5, HBD 0, PSA 53.74, QED 0.42
Compound (SMILES): CC1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccnc2)cc1
InChIKey: CSPBVHNNQJRZQF-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15200 nM (pChEMBL 4.817999839782715)
Descriptors: MW 506.59, ALogP 2.54, HBA 8, HBD 0, PSA 114.43, QED 0.38
Compound (SMILES): O=C(Nc1nccs1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1CC1CCCC1
InChIKey: ICHDXRBJKMCDHS-YXPKMTABSA-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  8950 nM (pChEMBL 5.047999858856201)
Descriptors: MW 491.62, ALogP 3.16, HBA 8, HBD 2, PSA 100.35, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3ccc(Cl)cn3c2Cc2ccccc2)cc1OC
InChIKey: PTHYBRYPWQKLSI-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  10640 nM (pChEMBL 4.9730000495910645)
Descriptors: MW 378.86, ALogP 5.26, HBA 4, HBD 0, PSA 35.76, QED 0.47
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIKey: BXIGAWRFDMDLTL-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 422.46, ALogP 3.16, HBA 6, HBD 2, PSA 115.56, QED 0.49
Compound (SMILES): O=C(c1ccco1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1
InChIKey: XELLDMRBDHFDGB-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  1050 nM (pChEMBL 5.979000091552734)
Descriptors: MW 467.5, ALogP 4.76, HBA 6, HBD 0, PSA 66.88, QED 0.38
Compound (SMILES): O=C(c1ccncc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21
InChIKey: ODRNCXKXNVTUTQ-XOKHGSTOSA-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  1170 nM (pChEMBL 5.932000160217285)
Descriptors: MW 388.27, ALogP 2.83, HBA 4, HBD 2, PSA 65.46, QED 0.83
Compound (SMILES): C[C@@H](Nc1nc(-c2ccccn2)nnc1-c1ccccc1)C1CCCCC1
InChIKey: SWSOEWNFYYVHKJ-MRXNPFEDSA-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 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 359.48, ALogP 4.98, HBA 5, HBD 1, PSA 63.59, QED 0.7
Compound (SMILES): Cc1cc(C)c2c(=O)n3c(nc2c1)C(Cc1ccccc1)NC(=O)c1cc2ccccc2cc1-3
InChIKey: KOANFKQXWUZKOJ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 445.52, ALogP 5.18, HBA 4, HBD 1, PSA 63.99, QED 0.41
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)cc3Cl)CC2)c1
InChIKey: MGKVTESDUZRBMY-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): N#C[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)Nc1cccc(F)c1
InChIKey: NDKYDEPQZPJKDZ-GVDBMIGSSA-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  1760 nM (pChEMBL 5.754000186920166)
Descriptors: MW 325.34, ALogP 2.71, HBA 3, HBD 2, PSA 76.36, QED 0.91
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1C
InChIKey: BZCOFKGSYSXHJX-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  43850 nM (pChEMBL 4.357999801635742)
Descriptors: MW 429.52, ALogP 3.24, HBA 5, HBD 3, PSA 104.37, QED 0.54
Compound (SMILES): Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc(F)cc1
InChIKey: AXBDECUZZDILLT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 324.4, ALogP 4.22, HBA 4, HBD 0, PSA 35.64, QED 0.71
Compound (SMILES): CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(C(=O)c4cccs4)CC3)n2n1
InChIKey: OMELIBRYJILYBH-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  6060 nM (pChEMBL 5.2179999351501465)
Descriptors: MW 437.49, ALogP 4.07, HBA 6, HBD 0, PSA 53.74, QED 0.61
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)cc3C(F)(F)F)CC2)c1
InChIKey: ARAWNMXBADEMSG-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): CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)OCc1ccc(C2=CC(=O)CC(C)(C)C2=O)cc1
InChIKey: CQORJQPRZGOVGD-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  1280 nM (pChEMBL 5.89300012588501)
Descriptors: MW 328.41, ALogP 3.73, HBA 4, HBD 0, PSA 60.44, QED 0.79
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3nncs3)CC2)c1
InChIKey: AOOHULVVHBRXTA-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 334.47, ALogP 2.07, HBA 6, HBD 1, PSA 57.18, QED 0.84
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(Br)cc4)nn23)CC1
InChIKey: DTRSQRHAUIQIPB-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  1060 nM (pChEMBL 5.974999904632568)
Descriptors: MW 528.41, ALogP 5.38, HBA 6, HBD 0, PSA 66.88, QED 0.31
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccccn3)CC2)c1
InChIKey: GKSQKZBFJLBBRD-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 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 327.46, ALogP 2.61, HBA 4, HBD 1, PSA 44.29, QED 0.86
Compound (SMILES): O=C(N[C@H]1CC[C@@H](CCn2cc(-c3cccnc3)nn2)O[C@@H]1CO)c1ccccc1F
InChIKey: USSZBVMKFITLQI-NBHGPNQESA-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  11680 nM (pChEMBL 4.933000087738037)
Descriptors: MW 425.46, ALogP 2.21, HBA 7, HBD 2, PSA 102.16, QED 0.6
Compound (SMILES): OC[C@H]1O[C@H](c2nc(-c3nc(-c4cccs4)no3)cs2)C[C@@H]1O
InChIKey: NFPUHUCMXMGNNF-LPEHRKFASA-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 > 67535 nM (pChEMBL 4.170000076293945)
Descriptors: MW 351.41, ALogP 2.1, HBA 9, HBD 2, PSA 101.5, QED 0.74
Compound (SMILES): S=C(Nc1cc(Cl)ccn1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: KTEOHTGTULYONE-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 401.75, ALogP 4.56, HBA 3, HBD 1, PSA 31.4, QED 0.75
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: FOVPWKDDECJMTE-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  2484 nM (pChEMBL 5.605000019073486)
Descriptors: MW 467.5, ALogP 5.64, HBA 5, HBD 1, PSA 77.13, QED 0.36
Compound (SMILES): Oc1nc2cc3ccccc3cc2nc1-c1nnnn1Cc1ccccc1
InChIKey: ZSBUGLMOARWZII-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  15800 nM (pChEMBL 4.801000118255615)
Descriptors: MW 354.37, ALogP 3.19, HBA 7, HBD 1, PSA 89.61, QED 0.5
Compound (SMILES): Clc1cccc(C2CC(c3ccccc3)=NN2c2ccccc2)c1
InChIKey: LUGMGZSJEQYYQJ-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): O=C(c1coc2ccccc12)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1
InChIKey: NPPOFDZAQMSYPT-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 = 0.01351 nM (pChEMBL 10.869999885559082)
Descriptors: MW 489.54, ALogP 5.36, HBA 7, HBD 0, PSA 80.02, QED 0.33
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3ccoc3)nc3cc(-c4ccccc4)nn23)CC1
InChIKey: IZUYQPHOXKRCFJ-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 = 0.01956 nM (pChEMBL 10.710000038146973)
Descriptors: MW 439.48, ALogP 4.21, HBA 7, HBD 0, PSA 80.02, QED 0.42
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)nn3)CC2)c1
InChIKey: CKPLPEFGCNIDQT-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 362.89, ALogP 2.66, HBA 5, HBD 1, PSA 57.18, QED 0.82
Compound (SMILES): N#Cc1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: AZUHLFTZJBNYAH-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  7390 nM (pChEMBL 5.13100004196167)
Descriptors: MW 321.77, ALogP 4.02, HBA 3, HBD 2, PSA 82.67, QED 0.71
Compound (SMILES): CCC(CC)C(=O)N(C)c1c(C)nc2c(OCC=C(C)C)cccn12
InChIKey: KEIAPPCJXMSHIV-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 a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  33400 nM (pChEMBL 4.47599983215332)
Descriptors: MW 343.47, ALogP 4.39, HBA 4, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): CCc1nc2ccc(C(=O)NCCCn3ccnc3)cn2c1N(C)Cc1cc2ccccc2s1
InChIKey: JYCGVYUWFZMUKM-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  74310 nM (pChEMBL 4.129000186920166)
Descriptors: MW 472.62, ALogP 4.76, HBA 7, HBD 1, PSA 67.46, QED 0.31
Compound (SMILES): Cc1cnc(C(=O)N(CCCn2ccnc2)C2C(=O)Nc3ccccc3N=C2c2ccccc2)cn1
InChIKey: QPOABMYNRKBQJX-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 479.54, ALogP 3.66, HBA 7, HBD 1, PSA 105.37, QED 0.44
Compound (SMILES): COc1ccnc(NC(=S)N2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: LYYILEFQQDIKPP-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 397.33, ALogP 3.92, HBA 4, HBD 1, PSA 40.63, QED 0.79
Compound (SMILES): CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1
InChIKey: VGRBJEXDKRVWRS-BORJPKMPSA-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  10440 nM (pChEMBL 4.980999946594238)
Descriptors: MW 421.45, ALogP 0.69, HBA 7, HBD 3, PSA 118.59, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1
InChIKey: BEAQCEQRYIONDK-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 = 0.254 nM (pChEMBL 9.600000381469727)
Descriptors: MW 445.52, ALogP 4.71, HBA 7, HBD 0, PSA 76.11, QED 0.45
Compound (SMILES): Cc1coc(C)c1C(=O)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1
InChIKey: SOAHWGJOMMQGQY-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 = 0.1432 nM (pChEMBL 9.84000015258789)
Descriptors: MW 467.53, ALogP 4.83, HBA 7, HBD 0, PSA 80.02, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)C(c2ccnc3ccccc23)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: WAGLVRMLVMEZQG-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  10918 nM (pChEMBL 4.961999893188477)
Descriptors: MW 502.53, ALogP 5.44, HBA 7, HBD 1, PSA 99.25, QED 0.33
Compound (SMILES): Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1
InChIKey: LVRMBNMFBBUJLE-AQNXPRMDSA-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  11290 nM (pChEMBL 4.947000026702881)
Descriptors: MW 465.55, ALogP 2.53, HBA 5, HBD 4, PSA 116.76, QED 0.48
Compound (SMILES): O=C(c1ccco1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: IDDPCRZLFMEROI-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  720 nM (pChEMBL 6.14300012588501)
Descriptors: MW 483.96, ALogP 5.27, HBA 6, HBD 0, PSA 66.88, QED 0.35
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: FJHHLBXTRXTTFF-ITOWZWGRSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 636.75, ALogP 4.04, HBA 7, HBD 2, PSA 121.18, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)O3)cc1
InChIKey: MMCQQUXWRQHPLM-MWXNICTNSA-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 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 649.73, ALogP 4.8, HBA 7, HBD 2, PSA 108.41, QED 0.33
Compound (SMILES): Cn1nccc1-c1ccc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)c2occc12
InChIKey: RSZYIPOBNCNNLJ-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 410.46, ALogP 3.46, HBA 6, HBD 2, PSA 106.23, QED 0.52
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3ccccc3F)nc3cc(-c4ccccc4)nn23)CC1
InChIKey: BEDRMVVWKZKPDH-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 = 0.01046 nM (pChEMBL 10.979999542236328)
Descriptors: MW 467.5, ALogP 4.76, HBA 6, HBD 0, PSA 66.88, QED 0.38
Compound (SMILES): COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1
InChIKey: LFEIONKODBOYFX-LSWJPFSZSA-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  6860 nM (pChEMBL 5.164000034332275)
Descriptors: MW 514.55, ALogP 3, HBA 6, HBD 3, PSA 118.23, QED 0.49
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1cccs1
InChIKey: VLRBDDYJQHBRCQ-UCTCLUAXSA-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  5170 nM (pChEMBL 5.2870001792907715)
Descriptors: MW 690.86, ALogP 5.65, HBA 8, HBD 3, PSA 137.51, QED 0.28
Compound (SMILES): CCCCCN1C(=O)c2cc(OC)ccc2[C@@]2(C(=O)OCC)Cc3cc(Cl)ccc3[C@@H]12
InChIKey: ILIAPRZDLMPCJJ-RDGATRHJSA-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  18758 nM (pChEMBL 4.7270002365112305)
Descriptors: MW 441.96, ALogP 5.09, HBA 4, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): COc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: JROFGZPOBKIAEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.45, ALogP 3.22, HBA 7, HBD 3, PSA 131.42, QED 0.47
Compound (SMILES): COc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccccc2)C(=O)C[C@@H](c2cccc(Cl)c2)N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: PTFUANNVOBDOTK-GJBCSVNNSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 665.23, ALogP 6.18, HBA 6, HBD 0, PSA 101.06, QED 0.23
Compound (SMILES): COC(=O)c1ccc(N2C(c3cc(OC)cc(OC)c3)=Cc3ccc(-c4ccc(C(N)=O)cc4)cc3C2CC(=O)C2CC2)cc1
InChIKey: RWPHBTPQUBGXFZ-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 > 7722 nM (pChEMBL 5.111999988555908)
Descriptors: MW 602.69, ALogP 6.68, HBA 7, HBD 1, PSA 108.16, QED 0.2
Compound (SMILES): Cc1ccccc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1
InChIKey: KCNWFXKVXRZIGO-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: In Vitro Enzyme Assay: In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6C, PDE8A (BPS Bioscience Inc.), PDE7A (BIOMOL International), and PDE4A10 enzymes (gift from HengmingKe), in the presence of 100 nM cGMP, 30 nM cAMP, 500 nM cGMP, 1.7 μM cGMP, 10 nM cAMP, 15 nM cAMP, and 625 nM cAMP, respectively. Inhibitor concentrations that reduce enzyme activity by 50% (IC50) are presented. The values are means of at least three independent experiments.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.45, ALogP 6.28, HBA 4, HBD 1, PSA 42.74, QED 0.39
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2CC1=O
InChIKey: ZBLCOVKAEUNWGN-LWPQGVMLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells preincubated for 3 hrs followed by fluorophore conjugated MAZ1600 substrate addition measured every 5 mins by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 573.74, ALogP 3.87, HBA 7, HBD 3, PSA 111.37, QED 0.33
Compound (SMILES): COc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc([N+](=O)[O-])c1OCc1ccccc1
InChIKey: OLAGSOWETVSPCF-MHDJOFBISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 587.63, ALogP 5.11, HBA 8, HBD 3, PSA 157.18, QED 0.11
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc(Oc4ccccc4)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1
InChIKey: RPRLDAPZKHIQPO-MZXMJASYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 643.81, ALogP 5.94, HBA 7, HBD 2, PSA 108.41, QED 0.21
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: NZDLKZQOKBFHNU-RYTUXRKISA-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 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 681.63, ALogP 6.75, HBA 5, HBD 4, PSA 123.24, QED 0.21
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: GBGBZODHBDYVBP-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 328.42, ALogP 5.05, HBA 3, HBD 0, PSA 24.83, QED 0.67
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3ccccc3)cc2n1
InChIKey: MEAOCLDEHXULLL-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 = 0.2157 nM (pChEMBL 9.670000076293945)
Descriptors: MW 387.44, ALogP 3.26, HBA 6, HBD 0, PSA 66.88, QED 0.54
Compound (SMILES): CC(=Nc1ccccc1)C1=C(O)C(Cc2cccc(F)c2)NC1=O
InChIKey: ZBBKGJCZNKXCAO-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 > 67540 nM (pChEMBL 4.170000076293945)
Descriptors: MW 324.36, ALogP 3.47, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): CN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@H]1CO
InChIKey: ZDCCTHFLJDTRSL-NIJXNBFTSA-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  183 nM (pChEMBL 6.73799991607666)
Descriptors: MW 416.5, ALogP 4.51, HBA 3, HBD 1, PSA 43.78, QED 0.68
Compound (SMILES): COC(=O)c1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: PTQSGXFDRMCRBZ-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 424.45, ALogP 3.41, HBA 5, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): Cc1cccc(Nc2cc(=O)n(C)c(=O)n2C)c1
InChIKey: PSCNIABDOGCPGS-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd = 1400000 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 245.28, ALogP 1.14, HBA 5, HBD 1, PSA 56.03, QED 0.86
Compound (SMILES): N#Cc1ccc2nc(-c3ccc(CN4CCC(n5c(O)nc6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1.O=C(O)C(F)(F)F
InChIKey: TVLGJULGJAVCSQ-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 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 536.64, ALogP 6.73, HBA 7, HBD 1, PSA 90.86, QED 0.26
Compound (SMILES): CC(C)NC(=O)C1(C)CSCC(=O)N1CCCN1CCOCC1
InChIKey: BCYRMJJNCMNORY-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 343.49, ALogP 0.57, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): Cc1cc(N2CCN(C(=O)Oc3ccc(-c4ccccc4)cc3)CC2)c2ccccc2n1
InChIKey: VJMDOENKGACNEX-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q60963
Assay: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of pPAFAH: fluorescence-based dose-response biochemical gel-based competitive Activity-Based Protein Profiling (ABPP) assay for SAR compounds. (Class of assay: confirmatory) 
Measurement: IC50  91 nM (pChEMBL 7.040999889373779)
Descriptors: MW 423.52, ALogP 5.53, HBA 4, HBD 0, PSA 45.67, QED 0.43
Compound (SMILES): N#CC1C(=O)Nc2cccnc21
InChIKey: AVSFXNNHHTWVEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 159.15, ALogP 0.64, HBA 3, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3C(F)(F)F)CC2)c1
InChIKey: XVTVUDHPMCBYOD-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 462.46, ALogP 5.26, HBA 3, HBD 1, PSA 31.4, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(-c2ccccc2)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: CSYGESWQIQWXKB-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  2743 nM (pChEMBL 5.561999797821045)
Descriptors: MW 503.6, ALogP 6.36, HBA 5, HBD 1, PSA 77.13, QED 0.29
Compound (SMILES): CCOC(=O)[C@]12CCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCCc1ccccc1OC)C2
InChIKey: CNXCAZVTWLYVQH-RCRUUEGKSA-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 = 6465 nM (pChEMBL 5.190000057220459)
Descriptors: MW 534.61, ALogP 3.75, HBA 7, HBD 1, PSA 103.4, QED 0.46
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DNVXATUJJDPFDM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 0, PSA 69.37, QED 0.49
Compound (SMILES): Nc1sccc1C(=O)NCc1ccccc1
InChIKey: AFEQNWXQUUZCCP-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 232.31, ALogP 2.26, HBA 3, HBD 2, PSA 55.12, QED 0.85
Compound (SMILES): Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)Nc4cccc(F)c4)C[C@@H]23)cc1
InChIKey: YYQAJUNWWVMLNF-KCHLEUMXSA-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 = 19550 nM (pChEMBL 4.710000038146973)
Descriptors: MW 473.59, ALogP 5.26, HBA 3, HBD 2, PSA 55.81, QED 0.54
Compound (SMILES): COC(=O)c1ccc2nc(-c3ccc(C)cc3)c(Cc3cccc(F)c3)n2c1
InChIKey: WYUAWSJRFZLOLZ-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 374.42, ALogP 4.83, HBA 4, HBD 0, PSA 43.6, QED 0.48
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCc1ccccc1
InChIKey: QBELJQUNBRWBKY-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  841 nM (pChEMBL 6.074999809265137)
Descriptors: MW 399.4, ALogP 1.9, HBA 7, HBD 1, PSA 111.01, QED 0.43
Compound (SMILES): CC/C(=N\c1ccc(N)cc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIKey: XBHWNHNMFBCEOZ-FYJGNVAPSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.41, ALogP 3.35, HBA 6, HBD 2, PSA 101.98, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccc(C(F)(F)F)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: ORXWMFFTUQCKTP-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  2024 nM (pChEMBL 5.693999767303467)
Descriptors: MW 503.48, ALogP 5.58, HBA 5, HBD 1, PSA 77.13, QED 0.33
Compound (SMILES): Cc1sc2nc(-c3ccccc3F)oc(=O)c2c1C
InChIKey: ZVKGLFPBLOCIKU-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 275.3, ALogP 3.67, HBA 4, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): CCCOc1ccc(C(=O)NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)O)cn(CC)c4n3)CC2)cc1
InChIKey: ZQMKQDPRPVJESC-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9820 nM (pChEMBL 5.007999897003174)
Descriptors: MW 524.6, ALogP 2.14, HBA 9, HBD 2, PSA 129.89, QED 0.44