lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2cc(N3CCCN(C)CC3)n3nccc3n2)c1
InChIKey: FZCCPJAASFEUTL-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 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 321.43, ALogP 2.85, HBA 5, HBD 0, PSA 36.67, QED 0.73
Compound (SMILES): COc1ccnc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIKey: AIKZMHUYNNXENU-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 431.87, ALogP 3.68, HBA 5, HBD 1, PSA 53.52, QED 0.74
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(C(c2cc3ccccc3o2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIKey: IKRHAVUVWORJMO-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 549.59, ALogP 4.66, HBA 11, HBD 1, PSA 116.49, QED 0.33
Compound (SMILES): S=C(Cc1ccc(-c2ccccc2)cc1)N1CCOCC1
InChIKey: JTXKUELKOQEINN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Homo sapiens (human) recombinant fatty acid amide hydrolase assessed as inhibition of [3H]-AEA hydrolysis after 10 min by liquid scintillation counting
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 297.42, ALogP 3.56, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1cc(C(=O)NCC(c2cccs2)N2CCOCC2)ccc1OCc1ccc(Cl)cc1
InChIKey: AEEBGKXNVFBLSS-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 487.02, ALogP 4.79, HBA 6, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): COC(=O)[C@]12CCCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCc1ccc(OC)c(OC)c1)C2
InChIKey: QRPRRZJFEBFTLC-SFRLIIPVSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29906 nM (pChEMBL 4.52400016784668)
Descriptors: MW 570.69, ALogP 5.53, HBA 6, HBD 1, PSA 94.17, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccccc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: HMVLVYFZIZMULB-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  1401 nM (pChEMBL 5.854000091552734)
Descriptors: MW 401.47, ALogP 4.16, HBA 5, HBD 1, PSA 77.13, QED 0.56
Compound (SMILES): Oc1ccc(CCc2ccccn2)cc1
InChIKey: RZKWYCPJVXNMMC-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  40050 nM (pChEMBL 4.396999835968018)
Descriptors: MW 199.25, ALogP 2.57, HBA 2, HBD 1, PSA 33.12, QED 0.82
Compound (SMILES): O=C(O)C1=C2C(=O)Nc3cccc(c32)C2(C1)C(=O)Nc1ccccc12
InChIKey: BMXOLQCTPIQVOD-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 25080 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.31, ALogP 2.12, HBA 3, HBD 3, PSA 95.5, QED 0.75
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIKey: HHKPPMSUPATMKP-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human liver N-terminal His6-tagged PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3 -phosphoglycerate as substarte measured at 20 mins by resazurin based diaphorase coupled assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 395.45, ALogP 3.63, HBA 4, HBD 1, PSA 44.29, QED 0.78
Compound (SMILES): O=C(C1CCOCC1)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N[C@@H]2CO
InChIKey: REIPENKEAUIUGY-XKQJLSEDSA-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  4590 nM (pChEMBL 5.3379998207092285)
Descriptors: MW 395.3, ALogP 2.55, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: UHMDMXNBUGGPTH-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  5550 nM (pChEMBL 5.25600004196167)
Descriptors: MW 431.93, ALogP 4.39, HBA 5, HBD 0, PSA 53.74, QED 0.48
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccnc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: NKWAKSKXGBMTML-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  2231 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 478.55, ALogP 5.24, HBA 6, HBD 1, PSA 90.02, QED 0.37
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1
InChIKey: FRSGRPJCNZGWDU-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 313.38, ALogP 2.59, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1ccc(C(C(=O)Nc2c(C)cccc2C)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: SEOLOZOFOHMNKW-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  2423 nM (pChEMBL 5.616000175476074)
Descriptors: MW 479.54, ALogP 5.51, HBA 6, HBD 1, PSA 86.36, QED 0.35
Compound (SMILES): Cc1cc(Br)c(NC(=O)COC(=O)CC2CC3CCC2C3)c(Br)c1
InChIKey: SWVBWXLRSRCLAV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 21790 nM (pChEMBL 4.659999847412109)
Descriptors: MW 459.18, ALogP 4.83, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): c1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: FGCZQOHSWGMVPN-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 298.39, ALogP 5.04, HBA 2, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CCN(CC)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1
InChIKey: NFKWTHLGCZFGOR-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 = 29250 nM (pChEMBL 4.53000020980835)
Descriptors: MW 418.54, ALogP -0.33, HBA 7, HBD 2, PSA 108.05, QED 0.53
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccccc1
InChIKey: YGIBVFXPZWEDBG-RLPNJSHFSA-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  60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 530.67, ALogP 4.61, HBA 5, HBD 3, PSA 94.14, QED 0.4
Compound (SMILES): Cc1cc(Br)cn2c(Cc3cccc(Cl)c3)c(-c3ccco3)nc12
InChIKey: JESMIUAIFXBPCA-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 8411 nM (pChEMBL 5.079999923706055)
Descriptors: MW 401.69, ALogP 5.91, HBA 3, HBD 0, PSA 30.44, QED 0.43
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)C2c2ccccc2F)c(C)c1
InChIKey: HOEODLNKJVUQIM-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 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 432.45, ALogP 4.71, HBA 5, HBD 1, PSA 79.73, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(C(F)(F)F)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: ZVNBKRSIBPQFAJ-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  2414 nM (pChEMBL 5.617000102996826)
Descriptors: MW 495.5, ALogP 5.71, HBA 5, HBD 1, PSA 77.13, QED 0.38
Compound (SMILES): CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)C(=O)O)=N1
InChIKey: SKZOZLFDNIMQMW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by alpha screen assay
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 322.41, ALogP 3.05, HBA 3, HBD 2, PSA 61.69, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)c1C
InChIKey: QOJNKLMFYGETIE-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  5333 nM (pChEMBL 5.2729997634887695)
Descriptors: MW 366.37, ALogP 2.08, HBA 5, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): Cc1ccnc(NC(=S)N2CCC(Nc3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: QNJXIHNHLVGHKY-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 394.47, ALogP 4.68, HBA 3, HBD 2, PSA 40.19, QED 0.74
Compound (SMILES): O=c1c2ccccc2nnn1CCc1ccccc1
InChIKey: LNSOYWFCGVLLTC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67431 nM (pChEMBL 4.171000003814697)
Descriptors: MW 251.29, ALogP 2.03, HBA 4, HBD 0, PSA 47.78, QED 0.72
Compound (SMILES): Br.Cn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: QORGPYPXMCQELI-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. SAR analysis of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 299.76, ALogP 3, HBA 4, HBD 1, PSA 50.78, QED 0.74
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cncs3)CC2)c1
InChIKey: GWAZZJSEAUJZIH-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 333.49, ALogP 2.67, HBA 5, HBD 1, PSA 44.29, QED 0.85
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIKey: LZRMYYQDLQFCEK-WBSRRFCYSA-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 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 728.81, ALogP 7.01, HBA 8, HBD 3, PSA 121.83, QED 0.23
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1
InChIKey: XTUHPRJBPKRLTJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 4.725 nM (pChEMBL 8.329999923706055)
Descriptors: MW 449.51, ALogP 4.62, HBA 6, HBD 0, PSA 66.88, QED 0.4
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(F)c(F)c3F)CC2)c1
InChIKey: MTIUBLGVSRHLJF-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 380.44, ALogP 3.63, HBA 3, HBD 1, PSA 31.4, QED 0.64
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccc(Cl)cc4)nn23)CC1
InChIKey: OSPVBOGAWKHUAR-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 = 0.01574 nM (pChEMBL 10.800000190734863)
Descriptors: MW 473.92, ALogP 4.87, HBA 7, HBD 0, PSA 80.02, QED 0.37
Compound (SMILES): O=C(NCc1cccs1)c1csc([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)n1
InChIKey: DHUOCOVTDFTSAJ-KSSYENDESA-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 386.45, ALogP -0.35, HBA 9, HBD 5, PSA 132.14, QED 0.47
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCc2ccccn2)cc1
InChIKey: HQFWYDYBGNHXPU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 340.39, ALogP 3.61, HBA 6, HBD 1, PSA 76.48, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ncccn3)CC2)c1
InChIKey: YOVZITILDKYCHE-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 328.44, ALogP 2.01, HBA 5, HBD 1, PSA 57.18, QED 0.85
Compound (SMILES): C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: MQBUIYBPLABUJR-JGGRACFLSA-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  4650 nM (pChEMBL 5.333000183105469)
Descriptors: MW 505.61, ALogP 3.79, HBA 5, HBD 2, PSA 99.18, QED 0.62
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3Cl)CC2)c1
InChIKey: BPVFEOBAXMBJQD-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 428.91, ALogP 4.89, HBA 3, HBD 1, PSA 31.4, QED 0.69
Compound (SMILES): CN1OC[C@@H]2CN[C@H](c3ccc(-c4cccc(F)c4)cc3)C[C@@H]21
InChIKey: LXDALSFDOIMLHC-WDSOQIARSA-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 > 67533 nM (pChEMBL 4.170000076293945)
Descriptors: MW 312.39, ALogP 3.39, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): S=C(Nc1cc(Cl)ccn1)N1CCN(c2ccc3ccccc3n2)CC1
InChIKey: KKERYWIWZHOQSF-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 383.91, ALogP 3.8, HBA 4, HBD 1, PSA 44.29, QED 0.68
Compound (SMILES): Cc1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: DTHOIRQMEIZRRN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.42, ALogP 5.35, HBA 2, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@H](Oc2c(O)c(C)c3c4c2[C@@H](C)CC[C@@H]4[C@@H](C)C[C@@H]3C=C(C)C)O[C@H]1C
InChIKey: NCLOUSJJVQDYSE-RGHAZEKASA-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 488.62, ALogP 4.55, HBA 7, HBD 3, PSA 105.45, QED 0.42
Compound (SMILES): CCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(c2cc(C)nc3ccccc23)CC1
InChIKey: JATLKCQDWWMOPU-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 481.6, ALogP 4.99, HBA 8, HBD 0, PSA 76.11, QED 0.32
Compound (SMILES): O=C(NCc1cccs1)c1cccc2c(-c3ccc(F)c(F)c3)coc12
InChIKey: UHOLPYFINXJIEU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67520 nM (pChEMBL 4.171000003814697)
Descriptors: MW 369.39, ALogP 5.37, HBA 3, HBD 1, PSA 42.24, QED 0.53
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1cc(F)cc(F)c1)c1ccc[n+]([O-])c1
InChIKey: JOEWKRAUDHJYMV-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  4290 nM (pChEMBL 5.368000030517578)
Descriptors: MW 370.36, ALogP 2.59, HBA 4, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): O=C(c1ccco1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIKey: DTSVZHFZCHBMAC-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  3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 467.5, ALogP 4.76, HBA 6, HBD 0, PSA 66.88, QED 0.38
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(C)CC2)c1
InChIKey: SPCWPXCYLUWHRA-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 250.37, ALogP 1.33, HBA 3, HBD 1, PSA 31.4, QED 0.76
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccccc1Br
InChIKey: KDCDMPHHABOUDT-VIZOYTHASA-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  10300 nM (pChEMBL 4.986999988555908)
Descriptors: MW 366.18, ALogP 2.01, HBA 6, HBD 1, PSA 102.42, QED 0.5
Compound (SMILES): Cc1c(C(=O)NNC(=O)c2ccccc2O)oc2ccccc12
InChIKey: CFKBFQBWEBAYFD-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94012 nM (pChEMBL 4.0269999504089355)
Descriptors: MW 310.31, ALogP 2.52, HBA 4, HBD 3, PSA 91.57, QED 0.63
Compound (SMILES): COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5ccccc5)C[C@H]34)cc2)cc1
InChIKey: JOGSQULAYHUMTL-IDZRBWSNSA-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 = 12480 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.62, ALogP 4.55, HBA 4, HBD 2, PSA 65.04, QED 0.52
Compound (SMILES): Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccco1
InChIKey: LEZDACODUDGNSE-LPYMAVHISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.39, ALogP 3.76, HBA 6, HBD 0, PSA 69.62, QED 0.51
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1
InChIKey: TWKGQHLMXSJVQU-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 381.43, ALogP 3.32, HBA 4, HBD 1, PSA 44.29, QED 0.81
Compound (SMILES): CCOC(=O)[C@]12CCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)NCCc1ccccc1OC)C2
InChIKey: QGOGGCVAVIUDDJ-NJHZRGNWSA-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 = 5917 nM (pChEMBL 5.230000019073486)
Descriptors: MW 522.69, ALogP 5.1, HBA 5, HBD 1, PSA 84.94, QED 0.32
Compound (SMILES): C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: AXBJPSYRCLUHNL-OSYMNAPVSA-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 = 11550 nM (pChEMBL 4.940000057220459)
Descriptors: MW 562.73, ALogP 3.99, HBA 6, HBD 2, PSA 90.31, QED 0.42
Compound (SMILES): COc1cc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc(OC)c1OC
InChIKey: JCBQVTQERRPBNZ-UVHMKAGCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 503.34, ALogP 5, HBA 7, HBD 1, PSA 95.45, QED 0.2
Compound (SMILES): COc1ccc(C2=NN(c3nc(C)cs3)C(c3ccccc3)C2)cc1OC
InChIKey: GHRLAIPRPOJMRJ-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 379.49, ALogP 4.82, HBA 6, HBD 0, PSA 46.95, QED 0.64
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3ccc(C#N)cc3)CC2)c1
InChIKey: QXIDTZIMJLYPTR-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 337.45, ALogP 2.78, HBA 4, HBD 1, PSA 55.19, QED 0.85
Compound (SMILES): COc1ccccc1-c1cc2nc(-c3ccco3)cc(N3CCN(C(=O)c4ccoc4)CC3)n2n1
InChIKey: ZEYRTGCFYAFLOM-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 = 0.01026 nM (pChEMBL 10.989999771118164)
Descriptors: MW 469.5, ALogP 4.22, HBA 8, HBD 0, PSA 89.25, QED 0.38
Compound (SMILES): CCc1cc(-c2nnn(CCC3COCCO3)c2CC)ccc1-c1cn(Cc2ccc3ccccc3c2)nn1
InChIKey: HIXADZJSAPJRJM-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85392 nM (pChEMBL 4.068999767303467)
Descriptors: MW 522.65, ALogP 5.34, HBA 8, HBD 0, PSA 79.88, QED 0.26
Compound (SMILES): COc1ccnc(NC(=S)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)c1
InChIKey: XMQHEIYRGLMQAH-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): C[C@H](c1ccccc1)N1C[C@H](COCc2ccccc2)Oc2cc(N3CC[C@@H](O)C3)ccc2S1(=O)=O
InChIKey: ZVFLCRXQLXNXFG-LPPUWEFUSA-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 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 508.64, ALogP 3.99, HBA 6, HBD 1, PSA 79.31, QED 0.52
Compound (SMILES): OC(c1ccccc1)c1nc(-c2cnc3ccccc3c2)cs1
InChIKey: MXQGDJZHLDDIMS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 318.4, ALogP 4.44, HBA 4, HBD 1, PSA 46.01, QED 0.61
Compound (SMILES): Cc1occc1C(=O)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1
InChIKey: BXYGRRPCARTPGU-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 = 0.01184 nM (pChEMBL 10.930000305175781)
Descriptors: MW 453.5, ALogP 4.52, HBA 7, HBD 0, PSA 80.02, QED 0.4
Compound (SMILES): CC[C@@]1(c2ccc(C)cc2)C(=O)N(C(=O)OC(C)C)N1C(=O)OC(C)C
InChIKey: OGWFJUWIADRFCX-LJQANCHMSA-N
Target: Palmitoyl-protein thioesterase ABHD10, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q6PE15
Assay: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of PME-1: fluorescence-based dose response cell-based gel-based competitive Activity-Based Protein Profiling (ABPP) inhibition of ABHD10. (Class of assay: confirmatory) 
Measurement: IC50  28 nM (pChEMBL 7.552999973297119)
Descriptors: MW 362.43, ALogP 3.75, HBA 5, HBD 0, PSA 76.15, QED 0.82
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(F)c(F)c3)CC2)c1
InChIKey: PKCLHWKICNLWLM-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 362.45, ALogP 3.5, HBA 3, HBD 1, PSA 31.4, QED 0.83
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(-c3ccc(F)cc3)cc2n1
InChIKey: VOIMOEVOOSMZDO-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  10780 nM (pChEMBL 4.9670000076293945)
Descriptors: MW 405.43, ALogP 3.4, HBA 6, HBD 0, PSA 66.88, QED 0.52
Compound (SMILES): O=C(c1ccoc1)N1CCCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: IQNQXBBTFBPBIW-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  6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 497.99, ALogP 5.66, HBA 6, HBD 0, PSA 66.88, QED 0.32
Compound (SMILES): COc1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1
InChIKey: DTLKKGZPQAFAGG-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 396.44, ALogP 3.63, HBA 4, HBD 1, PSA 40.63, QED 0.8
Compound (SMILES): COc1cc(C(=O)N2Cc3cc4ccccc4nc3C2C)cc(OC)c1OC
InChIKey: DLCWZADGTDSTGE-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  2010 nM (pChEMBL 5.697000026702881)
Descriptors: MW 378.43, ALogP 3.98, HBA 5, HBD 0, PSA 60.89, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc3nc(C)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)cc1.Cl
InChIKey: WDUYTGDYYTXMIJ-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  5560 nM (pChEMBL 5.255000114440918)
Descriptors: MW 401.47, ALogP 3.57, HBA 6, HBD 0, PSA 66.88, QED 0.53
Compound (SMILES): Clc1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: ZSXWSZNBTUSCND-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): COc1ccccc1N1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: HSWXJAVUGCOOMR-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): O=C1C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: BKKZXYQHBNATKO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  16100 nM (pChEMBL 4.793000221252441)
Descriptors: MW 577.71, ALogP 5.21, HBA 8, HBD 1, PSA 101.73, QED 0.16