lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21
InChIKey: GCFZNSLNWOZTEF-RZTXVSJASA-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  1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 446.48, ALogP 4.21, HBA 5, HBD 2, PSA 71.03, QED 0.63
Compound (SMILES): COc1ccc(C2=NN(c3nc(C)cs3)C(c3ccccc3)C2)cc1
InChIKey: LWXQFBXIVMABHI-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 349.46, ALogP 4.82, HBA 5, HBD 0, PSA 37.72, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1
InChIKey: NFSKEXQRNDSSAN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 331.44, ALogP 3.97, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): CC(=O)N1CCN(C(=S)Nc2cc(C)ccn2)CC1
InChIKey: QBNJQZVSUPMDOU-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 278.38, ALogP 1.25, HBA 3, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): O=C(c1ccco1)N1CCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCCC3)CC1
InChIKey: CFLFRWDNDMTOJV-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  4410 nM (pChEMBL 5.355999946594238)
Descriptors: MW 445.5, ALogP 3.97, HBA 6, HBD 0, PSA 66.88, QED 0.48
Compound (SMILES): CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]2N1Cc1ccc2c(c1)OCO2
InChIKey: INOQMISSFFXNPQ-UIYANEJRSA-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  9240 nM (pChEMBL 5.033999919891357)
Descriptors: MW 488.54, ALogP 1.94, HBA 8, HBD 2, PSA 105.92, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)cc1
InChIKey: FPYBXCFRCGZIGU-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  2410 nM (pChEMBL 5.618000030517578)
Descriptors: MW 463.54, ALogP 4.93, HBA 6, HBD 0, PSA 66.88, QED 0.38
Compound (SMILES): CCN(CC)CCN1CCN(c2cncc(-c3cccc(N)c3)n2)CC1
InChIKey: ZRCOOOGILXCCCK-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  100000 nM (pChEMBL 4)
Descriptors: MW 354.5, ALogP 2.19, HBA 6, HBD 1, PSA 61.52, QED 0.77
Compound (SMILES): Cc1cc(C)n2c(Nc3c(C)cccc3C)c(-c3cccnc3)nc2n1
InChIKey: WJCLEWMTNDIJMB-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  28300 nM (pChEMBL 4.547999858856201)
Descriptors: MW 343.43, ALogP 4.77, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
InChIKey: PDYXPCKITKHFOZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of c-Met (unknown origin) in presence of ATP
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 468.85, ALogP 5, HBA 5, HBD 3, PSA 110.1, QED 0.38
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc2sc([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1
InChIKey: GCCWWDWKQCTRAP-RCCFBDPRSA-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 398.48, ALogP 2.72, HBA 6, HBD 3, PSA 91.68, QED 0.61
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: OSAWQBQHAZWTSA-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  1740 nM (pChEMBL 5.758999824523926)
Descriptors: MW 528.44, ALogP 6.33, HBA 5, HBD 0, PSA 53.74, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2nc3ccc(Br)cn3c2Cc2cccc(F)c2)cc1
InChIKey: QDKIGNDDRBWHDU-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 = 2981 nM (pChEMBL 5.53000020980835)
Descriptors: MW 406.26, ALogP 5.37, HBA 3, HBD 0, PSA 41.09, QED 0.46
Compound (SMILES): COc1ccc(OCCN2CCC(C(=O)NC(c3ccsc3)c3ccccc3C)CC2)cc1
InChIKey: CXNWGEMAATUFHP-UHFFFAOYSA-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 464.63, ALogP 5.06, HBA 5, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)cc1
InChIKey: BSACQCGUIJTGQL-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  18167 nM (pChEMBL 4.741000175476074)
Descriptors: MW 421.48, ALogP 3.92, HBA 7, HBD 2, PSA 102.05, QED 0.46
Compound (SMILES): CCCCC[C@@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CCC[C@H]3CO)ccc2S1(=O)=O
InChIKey: RKYZJKLNTURKTQ-RZFJZAQRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 516.7, ALogP 4.59, HBA 6, HBD 1, PSA 79.31, QED 0.44
Compound (SMILES): Nc1c(Br)cc(Br)c2c1nc(O)c1ccccc12
InChIKey: HDFRODLERVAMAX-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 = 18080 nM (pChEMBL 4.739999771118164)
Descriptors: MW 368.03, ALogP 4.2, HBA 3, HBD 2, PSA 59.14, QED 0.46
Compound (SMILES): COc1cccc(-c2nc3nc(C)cc(C)n3c2Nc2c(C)cccc2C)c1
InChIKey: JTUZRQLKVRDXGG-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  28500 nM (pChEMBL 4.545000076293945)
Descriptors: MW 372.47, ALogP 5.38, HBA 5, HBD 1, PSA 51.45, QED 0.52
Compound (SMILES): Cc1cccc(N2CN=c3s/c(=C\c4ccncc4)c(=O)n3C2)c1
InChIKey: JDLLUGKYDHLFDR-YBEGLDIGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.42, ALogP 1.5, HBA 6, HBD 0, PSA 50.49, QED 0.71
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIKey: TWFBOQUBLPOVOX-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 365.51, ALogP 3.7, HBA 3, HBD 2, PSA 47.19, QED 0.68
Compound (SMILES): COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4cccc(C#N)c4)cc3[C@@H]21
InChIKey: QKZZXPAZTLGEAK-UVWWXKGLSA-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  18540 nM (pChEMBL 4.73199987411499)
Descriptors: MW 475.57, ALogP 3.77, HBA 6, HBD 2, PSA 102.66, QED 0.58
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: ILBRKJBKDGCSCB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.35, ALogP 1.87, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: VMKOOYPMZADQRQ-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  64780 nM (pChEMBL 4.189000129699707)
Descriptors: MW 404.49, ALogP 1.95, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): COc1cc(/C=N/Nc2nc(C)cc(C)n2)ccc1O
InChIKey: RCLWAVOIMIAFCH-OVCLIPMQSA-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  47090 nM (pChEMBL 4.327000141143799)
Descriptors: MW 272.31, ALogP 2.25, HBA 6, HBD 2, PSA 79.63, QED 0.66
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(=S)Nc3nccc4cccnc34)CC2)c1
InChIKey: LIZOPOHFMJTKDL-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 417.46, ALogP 4.17, HBA 4, HBD 1, PSA 44.29, QED 0.63
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-IABYTQIASA-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 = 13310 nM (pChEMBL 4.880000114440918)
Descriptors: MW 634.63, ALogP 5.38, HBA 6, HBD 2, PSA 99.18, QED 0.33
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(OC)c(OC)c2)n(C)c1C
InChIKey: KSJWSURRFMYMDY-ZCXUNETKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.42, ALogP 2.33, HBA 7, HBD 0, PSA 79.12, QED 0.76
Compound (SMILES): COc1cc(C2CC(c3ccccc3)=NN2c2ccccc2)cc(OC)c1OC
InChIKey: QXTIVWMXRYBDIL-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 388.47, ALogP 5.07, HBA 5, HBD 0, PSA 43.29, QED 0.59
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KYAHKDXWSROQEB-UMQWNRPGSA-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 = 35510 nM (pChEMBL 4.449999809265137)
Descriptors: MW 636.19, ALogP 3.61, HBA 7, HBD 2, PSA 133.32, QED 0.37
Compound (SMILES): O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)c1cccnc1
InChIKey: AAXDVORIQTTZBB-XABOBXATSA-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  6240 nM (pChEMBL 5.204999923706055)
Descriptors: MW 499.57, ALogP 3.3, HBA 6, HBD 2, PSA 100.99, QED 0.56
Compound (SMILES): Cc1ccnc(NC(=S)N2CCCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: QXOYSVCDVRXGMN-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 394.47, ALogP 4.32, HBA 3, HBD 1, PSA 31.4, QED 0.77
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccc4ccccc4n3)CC2)c1
InChIKey: VCAHNVKIOIJCJG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.47, ALogP 4.77, HBA 3, HBD 1, PSA 31.4, QED 0.61
Compound (SMILES): O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: JKJMWHULJIOKPJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q91WC9
Assay: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of diacylglycerol lipase, beta (DAGLb): LCMS-based biochemical dose response assay. (Class of assay: confirmatory) 
Measurement: IC50  100 nM (pChEMBL 7)
Descriptors: MW 422.53, ALogP 5.68, HBA 4, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of wild type CRAF (unknown origin) using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 5 mM ATP
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 451.53, ALogP 5.04, HBA 6, HBD 2, PSA 99.81, QED 0.44
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccc(C#N)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: GZFMOWKBRBWABR-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  1858 nM (pChEMBL 5.730999946594238)
Descriptors: MW 474.52, ALogP 5.37, HBA 6, HBD 1, PSA 100.92, QED 0.37
Compound (SMILES): Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)c1
InChIKey: WDMNGKPAUXPIBS-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  3770 nM (pChEMBL 5.423999786376953)
Descriptors: MW 463.54, ALogP 4.93, HBA 6, HBD 0, PSA 66.88, QED 0.38
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3nccc4ccsc34)CC2)c1
InChIKey: YIZSZJIWBHANCM-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 383.55, ALogP 3.83, HBA 5, HBD 1, PSA 44.29, QED 0.68
Compound (SMILES): O=c1cc(CN2CCCCCCC2)c2ccccc2o1
InChIKey: POHUEXBPVMGTIA-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  41500 nM (pChEMBL 4.381999969482422)
Descriptors: MW 271.36, ALogP 3.56, HBA 3, HBD 0, PSA 33.45, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)C(C1CC1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: UHCZJSSDGOVWBA-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  1721 nM (pChEMBL 5.763999938964844)
Descriptors: MW 365.43, ALogP 3.52, HBA 5, HBD 1, PSA 77.13, QED 0.77
Compound (SMILES): CN(C)CCCNc1nc2cc(-c3ccccc3)sc2c(=O)n1C
InChIKey: MMZUYFOFLMQZBQ-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  40250 nM (pChEMBL 4.394999980926514)
Descriptors: MW 342.47, ALogP 3.03, HBA 6, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): CNCCN(C)c1cc(-c2ccco2)nc2cc(-c3ccccc3)nn12
InChIKey: SWRUZGOMNVMIDV-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 = 0.06443 nM (pChEMBL 10.1899995803833)
Descriptors: MW 347.42, ALogP 3.31, HBA 6, HBD 1, PSA 58.6, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(NC=O)c3ncc(-c4ccc(F)cc4)n3c2)cc1
InChIKey: ZMFSIXSNZXKQME-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  4217 nM (pChEMBL 5.375)
Descriptors: MW 409.44, ALogP 3.78, HBA 5, HBD 1, PSA 80.54, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2c(-c3ccc(Cl)cc3)n[nH]c2O)cc1
InChIKey: HRTADBKFYTUYSO-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  39900 nM (pChEMBL 4.39900016784668)
Descriptors: MW 327.77, ALogP 4, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1
InChIKey: XKUYPKJDCSJEHV-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  1310 nM (pChEMBL 5.882999897003174)
Descriptors: MW 373.45, ALogP 1.85, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): Cc1csc(N2N=C(c3cccs3)CC2c2ccc(F)cc2)n1
InChIKey: WDMYQFSMYIMZMI-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 343.45, ALogP 5.01, HBA 5, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)=NN2c2ccccc2)c1
InChIKey: JPJQKHGGQKIEGI-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): CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIKey: TVTMMDGOYVVVGL-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  2131 nM (pChEMBL 5.671000003814697)
Descriptors: MW 421.82, ALogP 2.48, HBA 8, HBD 1, PSA 137.09, QED 0.49
Compound (SMILES): CN(C)c1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: RLZQREWJMDDKOA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.46, ALogP 5.11, HBA 3, HBD 0, PSA 18.84, QED 0.66
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: CPSOQYORCQMPAY-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
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 the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  1895 nM (pChEMBL 5.7220001220703125)
Descriptors: MW 445.49, ALogP 4.83, HBA 5, HBD 1, PSA 77.13, QED 0.48
Compound (SMILES): Cc1ccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)cc1C
InChIKey: AWZVHCWUAXKFFK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 367.46, ALogP 4.83, HBA 5, HBD 1, PSA 63.59, QED 0.55
Compound (SMILES): Cc1cccc(COC[C@H](CC(C)C)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CCC2=O)c1
InChIKey: SAEHMIZWWOZNAP-MHZLTWQESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7540 nM (pChEMBL 5.123000144958496)
Descriptors: MW 478.68, ALogP 5.6, HBA 3, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: SZBGQDXLNMELTB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 512.51, ALogP 4.93, HBA 6, HBD 0, PSA 67.15, QED 0.36
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3ccc(F)cc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: RSJVELJTXNVGHJ-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  5570 nM (pChEMBL 5.254000186920166)
Descriptors: MW 501.95, ALogP 5.41, HBA 6, HBD 0, PSA 66.88, QED 0.33
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
InChIKey: IJYKINDTCHVWHF-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 427.55, ALogP 6.02, HBA 5, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)C(C1CC1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: UJIASFBMSDAVTO-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
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 the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  6052 nM (pChEMBL 5.2179999351501465)
Descriptors: MW 399.45, ALogP 3.92, HBA 5, HBD 1, PSA 77.13, QED 0.53
Compound (SMILES): CC(=O)N1CCN(c2c(C)c(C)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIKey: LNBBGMJACIECHX-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  4220 nM (pChEMBL 5.375)
Descriptors: MW 367.43, ALogP 2.82, HBA 5, HBD 0, PSA 53.74, QED 0.7
Compound (SMILES): CC1CC(=O)Nc2ccccc2N1
InChIKey: BBPWQLMHOSRDMA-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 176.22, ALogP 1.83, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): COc1ccc(C(C(=O)NCc2ccccc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: UWMATSIQDXATIR-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
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 the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2169 nM (pChEMBL 5.664000034332275)
Descriptors: MW 465.51, ALogP 4.57, HBA 6, HBD 1, PSA 86.36, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)c2sc(=O)n(Cc3ccc(F)c(Cl)c3)c2C)cc1OC
InChIKey: JLYWUZCDRYCNDC-UHFFFAOYSA-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  8013 nM (pChEMBL 5.0960001945495605)
Descriptors: MW 436.89, ALogP 4.33, HBA 6, HBD 1, PSA 69.56, QED 0.62
Compound (SMILES): COc1ccc(-c2[nH]nc(O)c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VWQAJCYKXGKORL-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  47200 nM (pChEMBL 4.326000213623047)
Descriptors: MW 354.32, ALogP 2.95, HBA 6, HBD 3, PSA 130.38, QED 0.48
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)c1
InChIKey: UGLMBUHVXGSGAG-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 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 540.62, ALogP 3, HBA 7, HBD 2, PSA 108.28, QED 0.32
Compound (SMILES): CCc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: PITVDYLNTHZLRC-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, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 454.57, ALogP 4.57, HBA 5, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): CCCN1C(=O)CC(c2ccc(OC)c(OC)c2)C1=O
InChIKey: PFKCRXYDQWLKTC-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, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 277.32, ALogP 1.96, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cc(N)ccc1OC(F)F
InChIKey: RRHOGZCQDLRHDJ-OBGWFSINSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.42, ALogP 4.07, HBA 7, HBD 2, PSA 103.37, QED 0.4
Compound (SMILES): O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O
InChIKey: MLGKLDJPFOBBCV-WDYNHAJCSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  37200 nM (pChEMBL 4.428999900817871)
Descriptors: MW 594.8, ALogP 4.02, HBA 5, HBD 2, PSA 110.26, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: IOSFQXRLEYDSAC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5560 nM (pChEMBL 5.255000114440918)
Descriptors: MW 396.36, ALogP 2.43, HBA 8, HBD 1, PSA 137.46, QED 0.37
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: WXHYFUVEJDZJNH-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  4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 494, ALogP 5.68, HBA 5, HBD 0, PSA 53.74, QED 0.32
Compound (SMILES): COc1ccc(CCNC(=O)C2CCC(C/N=c3\c(N4CCCC4)c(O)c3=O)CC2)cc1OC
InChIKey: OVUVLJZRCWQGGB-XAYXJRQQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.58, ALogP 2.31, HBA 7, HBD 2, PSA 100.46, QED 0.58
Compound (SMILES): CC(c1nc2ccccc2[nH]1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: FWFPEWOIFMONTB-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
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 the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  3367 nM (pChEMBL 5.4730000495910645)
Descriptors: MW 356.39, ALogP 4.14, HBA 5, HBD 1, PSA 76.71, QED 0.53
Compound (SMILES): Clc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: XPFDBXDITJUQMV-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Inhibition of goat liver cathepsin H using Leu-betaNA substrate pre-incubated 30 mins before substrate addition by colorimetry
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.83, ALogP 5.7, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): COc1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
InChIKey: IGBZPUXTHNECDC-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  4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 378.44, ALogP 5.13, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): CCCCCCCCCC1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIKey: CXNATEZOVVRARQ-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  1956 nM (pChEMBL 5.709000110626221)
Descriptors: MW 342.48, ALogP 4.95, HBA 2, HBD 3, PSA 65.12, QED 0.57
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC)ccc1CC2
InChIKey: UPNMPZFREBGMGY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  865 nM (pChEMBL 6.063000202178955)
Descriptors: MW 394.47, ALogP 0.83, HBA 5, HBD 2, PSA 109.41, QED 0.8
Compound (SMILES): CC(=NCCc1ccccc1)C1=C(O)OCC1
InChIKey: XHAKNZVJEOQFDA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 649.77 nM (pChEMBL 6.190000057220459)
Descriptors: MW 231.29, ALogP 2.88, HBA 3, HBD 1, PSA 41.82, QED 0.81
Compound (SMILES): Cc1ccc(C2=NN(c3nc(C)cs3)C(c3ccccc3)C2)cc1
InChIKey: UAJCLOXUWRUHEG-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 333.46, ALogP 5.12, HBA 4, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): CN(C)c1ccc(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GUTSWDYMYNLJEK-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, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 296.33, ALogP 3.56, HBA 4, HBD 0, PSA 63.45, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: UFPRPFJUTDCQMG-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35896 nM (pChEMBL 4.445000171661377)
Descriptors: MW 349.41, ALogP 2.42, HBA 5, HBD 1, PSA 81.7, QED 0.87
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(=S)Nc3cc(C(F)(F)F)ccn3)CC2)c1
InChIKey: JJUVEBJPSVIRCD-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 434.41, ALogP 4.64, HBA 3, HBD 1, PSA 31.4, QED 0.55
Compound (SMILES): O=C(NCc1cc(Cl)cc(Cl)c1)c1ccc2[nH]c([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1
InChIKey: KOURYHNVDXNUJE-RCCFBDPRSA-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  13451 nM (pChEMBL 4.870999813079834)
Descriptors: MW 436.3, ALogP 2.98, HBA 5, HBD 4, PSA 107.47, QED 0.49
Compound (SMILES): CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIKey: MVMHJLQYKDYXKF-NAKRPHOHSA-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  8890 nM (pChEMBL 5.051000118255615)
Descriptors: MW 479.57, ALogP 4.6, HBA 6, HBD 0, PSA 74.3, QED 0.56