lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccnc(NC(=S)N2CCN(c3ccc4ccccc4n3)CC2)c1
InChIKey: XLKJLJMXKORFMH-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 379.49, ALogP 3.16, HBA 5, HBD 1, PSA 53.52, QED 0.7
Compound (SMILES): c1ccc(-c2cccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)c2)cc1
InChIKey: MWRDNBONCUGSBY-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 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.5, ALogP 5.88, HBA 5, HBD 1, PSA 63.59, QED 0.38
Compound (SMILES): Cn1cc(/C=N/n2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c2ccccc21
InChIKey: FGPRJQDJDHNLQF-KIBLKLHPSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.91, ALogP 5.15, HBA 6, HBD 0, PSA 52.18, QED 0.38
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
InChIKey: AXBJPSYRCLUHNL-FXIKWKPTSA-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 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 562.73, ALogP 3.99, HBA 6, HBD 2, PSA 90.31, QED 0.42
Compound (SMILES): Cc1cc(N2CCN(C(C(=O)NC3CCCC3)c3ccco3)CC2)c2ccccc2n1
InChIKey: IRVTXJAFEVXVAM-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 418.54, ALogP 4.06, HBA 5, HBD 1, PSA 61.61, QED 0.68
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)c1
InChIKey: GCPCEIVUVCEEAE-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 443.58, ALogP 4.9, HBA 5, HBD 1, PSA 52.99, QED 0.54
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENFXAYNYRLAIU-QSVFAHTRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1227.4
Compound (SMILES): CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C.O=C(O)/C=C/C(=O)O
InChIKey: PXWYYSUGMAOKKG-WLHGVMLRSA-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  39849 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.38, ALogP 2.26, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
InChIKey: XSIPLTIHFYCPSU-HUUKXORASA-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  5600 nM (pChEMBL 5.251999855041504)
Descriptors: MW 487.62, ALogP 3.65, HBA 5, HBD 2, PSA 99.18, QED 0.65
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cnccn3)CC2)c1
InChIKey: JQXMYNCUMBWAPG-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 328.45, ALogP 2.01, HBA 5, HBD 1, PSA 57.18, QED 0.85
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccc([S+](C)[O-])c3)CC2)c1
InChIKey: FQLMJTCANRFNAC-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 388.56, ALogP 2.95, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)C(c2cccc3ccccc23)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: QRMDPVVHHIPDAN-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  25547 nM (pChEMBL 4.5929999351501465)
Descriptors: MW 501.54, ALogP 6.05, HBA 6, HBD 1, PSA 86.36, QED 0.3
Compound (SMILES): Cc1ccnc(NC(=S)NC2CCCN(c3cccc(C(F)(F)F)c3)C2)c1
InChIKey: VMHJIXGMMKXYTL-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 4.36, HBA 3, HBD 2, PSA 40.19, QED 0.76
Compound (SMILES): Clc1cccc(N2N=C(c3ccccc3)CC2c2ccccc2)c1
InChIKey: SAEMXQXWFKVTMX-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): NNC(=O)CNC(=O)Nc1nnc(S)s1
InChIKey: WLIYCKXOGPDKMZ-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 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 248.29, ALogP -1.06, HBA 7, HBD 5, PSA 122.03, QED 0.15
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: VMCSIMAWRXEAJI-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 330.43, ALogP 3.05, HBA 3, HBD 1, PSA 31.4, QED 0.86
Compound (SMILES): COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIKey: XGMQKVJTWVADHD-BYIYZAFRSA-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 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 714.83, ALogP 7.29, HBA 7, HBD 3, PSA 112.6, QED 0.21
Compound (SMILES): Fc1ccc(F)c(CN2CCN(c3ncccn3)CC2)c1
InChIKey: ZUXYDLKOVYXPNF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92446 nM (pChEMBL 4.033999919891357)
Descriptors: MW 290.32, ALogP 2.08, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3Cl)CC2)c1
InChIKey: WKFUYRNUGCILSS-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 429.8, ALogP 5.18, HBA 3, HBD 1, PSA 31.4, QED 0.53
Compound (SMILES): COc1cccc(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)c1OC
InChIKey: DJAJWTIOJQGCHA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 411.46, ALogP 3.22, HBA 7, HBD 0, PSA 81.18, QED 0.62
Compound (SMILES): CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1
InChIKey: IXRCFMPTAPNMLY-SYYKKAFVSA-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  4350 nM (pChEMBL 5.361999988555908)
Descriptors: MW 484.53, ALogP 3.38, HBA 5, HBD 3, PSA 109, QED 0.6
Compound (SMILES): CC1(C(=O)Nc2ccc(Cl)c(Cl)c2)CCN1C(=O)CC1CCCC1
InChIKey: YMWIABFHDWHQJP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8500 nM (pChEMBL 5.071000099182129)
Descriptors: MW 369.29, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCOC(=O)/C=C/c1cc(F)ccc1O
InChIKey: WPJUITWUKANQHJ-ZZXKWVIFSA-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  13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 210.2, ALogP 2.11, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: PAAZVCXDMQPMQC-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  3620 nM (pChEMBL 5.440999984741211)
Descriptors: MW 508.03, ALogP 5.61, HBA 5, HBD 0, PSA 53.74, QED 0.31
Compound (SMILES): CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)c2ccc3c(c2)OCO3)[C@H]1CO
InChIKey: GRGSXQJASNVNJF-ROSOWXQZSA-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  75 nM (pChEMBL 7.125)
Descriptors: MW 460.51, ALogP 4.24, HBA 5, HBD 1, PSA 62.24, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)c2cccc3c(-c4ccc(F)c(F)c4)coc23)cc1OC
InChIKey: NQCGVHYXVKOEFX-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  4541 nM (pChEMBL 5.3429999351501465)
Descriptors: MW 423.42, ALogP 5.33, HBA 4, HBD 1, PSA 60.7, QED 0.46
Compound (SMILES): Cc1csc(N2N=C(c3ccccc3C)CC2c2ccccc2)n1
InChIKey: LMZFBENOFPJVCZ-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): O=C(NC1CCCCC1)C(c1ccnc2ccccc12)N1CCc2ccccc2C1
InChIKey: BHEBFNOMPOLHMJ-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  17500 nM (pChEMBL 4.756999969482422)
Descriptors: MW 399.54, ALogP 4.78, HBA 3, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4occc4c3)CC2)c1
InChIKey: HZJDVHVFZJLGBI-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 366.49, ALogP 3.96, HBA 4, HBD 1, PSA 44.54, QED 0.69
Compound (SMILES): O=C(NCc1ccco1)c1ccc(-c2ccc3nccn3c2)cc1
InChIKey: BNYWCQRFAARICS-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  1640 nM (pChEMBL 5.784999847412109)
Descriptors: MW 317.35, ALogP 3.52, HBA 4, HBD 1, PSA 59.54, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(N3CCN(C(=O)c4ccoc4)CC3)n3nc(-c4ccccc4)cc3n2)o1
InChIKey: KPIDIJWBKFPBJV-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 = 0.0196 nM (pChEMBL 10.710000038146973)
Descriptors: MW 453.5, ALogP 4.52, HBA 7, HBD 0, PSA 80.02, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cc(C2CCCN(C(=O)OCCF)C2)on1
InChIKey: WVCITXUZZTWLES-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.82, ALogP 3.87, HBA 5, HBD 1, PSA 84.67, QED 0.83
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: SLQLDXBHWMZOMU-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  1751 nM (pChEMBL 5.756999969482422)
Descriptors: MW 457.53, ALogP 4.7, HBA 6, HBD 1, PSA 86.36, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2nc3c4ccccc4ccn3c2CC2CCCCC2)cc1
InChIKey: MEYXEALYPQEAPY-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  7970 nM (pChEMBL 5.098999977111816)
Descriptors: MW 365.48, ALogP 6.15, HBA 3, HBD 0, PSA 41.09, QED 0.44
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(C(F)(F)F)n3)CC2)c1
InChIKey: BUAWSIVASMCHFU-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 395.45, ALogP 3.63, HBA 4, HBD 1, PSA 44.29, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
InChIKey: XMPLPCDAOAXXRG-QGOAFFKASA-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  5460 nM (pChEMBL 5.263000011444092)
Descriptors: MW 391.38, ALogP 3.28, HBA 5, HBD 2, PSA 114.48, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(N3CCN(C(=O)c4ccoc4)CC3)n3nc(-c4ccccc4)cc3n2)cc1
InChIKey: OGBUPNSNSJMCBA-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 = 0.01349 nM (pChEMBL 10.869999885559082)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)n3)CC2)c1
InChIKey: KGTDRIWGWICVTM-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 381.43, ALogP 3.32, HBA 4, HBD 1, PSA 44.29, QED 0.81
Compound (SMILES): Cn1c(=O)c2cc(NC(=S)NC3CCCCC3)ccc2n1Cc1ccc(Cl)cc1
InChIKey: VOSJITQDDBUTJX-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  57980 nM (pChEMBL 4.236999988555908)
Descriptors: MW 428.99, ALogP 4.66, HBA 4, HBD 2, PSA 50.99, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(C(F)(F)F)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: IFTJIWHKNVZBED-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  1811 nM (pChEMBL 5.742000102996826)
Descriptors: MW 469.46, ALogP 5.18, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): Cc1cc(N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2n1
InChIKey: MJCKCSRESUVXIX-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  25400 nM (pChEMBL 4.59499979019165)
Descriptors: MW 392.42, ALogP 3.77, HBA 6, HBD 0, PSA 88.81, QED 0.5
Compound (SMILES): C#CCN(C[C@H]1[C@H](OC(=O)NCc2ccccc2)[C@H](OC(=O)NCc2ccccc2)C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1
InChIKey: XOLCXHPSOLTBFK-QRZOQVTHSA-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  42300 nM (pChEMBL 4.374000072479248)
Descriptors: MW 748.86, ALogP 5.03, HBA 8, HBD 2, PSA 151.42, QED 0.15
Compound (SMILES): CC1(C)CC(=O)C=C(c2ccc(COC(=O)c3ccccc3)cc2)C1=O
InChIKey: DSGHHJWVVKGFNI-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  3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 348.4, ALogP 4, HBA 4, HBD 0, PSA 60.44, QED 0.78
Compound (SMILES): c1cc(-c2cnc3cccnn23)c2cccnc2c1
InChIKey: GVPCHPNDQPEYQF-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  14400 nM (pChEMBL 4.8420000076293945)
Descriptors: MW 246.27, ALogP 2.94, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): CC(O)(c1ccc(F)c(F)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1
InChIKey: UIISLLUPGABHKX-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  34675 nM (pChEMBL 4.460000038146973)
Descriptors: MW 395.45, ALogP 3.75, HBA 5, HBD 1, PSA 67.26, QED 0.73
Compound (SMILES): Cc1ccccc1CNc1nc(-c2ccccn2)nnc1-c1ccccc1
InChIKey: IQPNHTBTBKIPFH-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 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 353.43, ALogP 4.52, HBA 5, HBD 1, PSA 63.59, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C(c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: VJDGRPLEXXRXTO-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  16187 nM (pChEMBL 4.790999889373779)
Descriptors: MW 497.48, ALogP 4.79, HBA 7, HBD 1, PSA 95.59, QED 0.38
Compound (SMILES): N#Cc1ccc(C(C(=O)NCc2ccccc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: GVCBOFCCISVZPO-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  1704 nM (pChEMBL 5.769000053405762)
Descriptors: MW 460.49, ALogP 4.43, HBA 6, HBD 1, PSA 100.92, QED 0.4
Compound (SMILES): CCc1cncnc1N1CCN(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
InChIKey: FBLPQCAQRNSVHB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.41, ALogP 3.26, HBA 5, HBD 1, PSA 60.94, QED 0.74
Compound (SMILES): O=C(c1ccccc1Cl)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: BZGOORUYLIQSTD-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  1070 nM (pChEMBL 5.9710001945495605)
Descriptors: MW 528.44, ALogP 6.33, HBA 5, HBD 0, PSA 53.74, QED 0.27
Compound (SMILES): CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO
InChIKey: ARHRRKGJKYHVOR-MHPIHPPYSA-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  5727 nM (pChEMBL 5.242000102996826)
Descriptors: MW 514.42, ALogP 4.39, HBA 5, HBD 3, PSA 96.47, QED 0.39
Compound (SMILES): Oc1nc2cc3ccccc3cc2nc1-c1nnnn1C1CCCC1
InChIKey: SBUBHACETLZRAF-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 FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  1050 nM (pChEMBL 5.979000091552734)
Descriptors: MW 332.37, ALogP 3.26, HBA 7, HBD 1, PSA 89.61, QED 0.57
Compound (SMILES): CCCCCNC(=O)C(c1cc2ccccc2o1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: ZIKHGWGHETUMGV-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  1484 nM (pChEMBL 5.828999996185303)
Descriptors: MW 455.51, ALogP 5.3, HBA 6, HBD 1, PSA 90.27, QED 0.32
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NC(=O)NC1CCCCC1
InChIKey: KWDVFMTXGMXNLG-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  37100 nM (pChEMBL 4.431000232696533)
Descriptors: MW 510.97, ALogP 2.82, HBA 5, HBD 2, PSA 98.82, QED 0.63
Compound (SMILES): Cc1cc(N2CCN(C(=O)C3CCCO3)CC2)n2nc(-c3cccc(F)c3)cc2n1
InChIKey: WBAQZRDWJGZIGM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 9.229 nM (pChEMBL 8.039999961853027)
Descriptors: MW 409.47, ALogP 2.67, HBA 6, HBD 0, PSA 62.97, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC(=S)c2c(C)cc3ccccn23)cc1
InChIKey: IUAHAUYRPYRGMM-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 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 308.41, ALogP 3.66, HBA 3, HBD 1, PSA 33.51, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NCc3cccs3)nc3ccsc23)cc1
InChIKey: SDJQZZFUMVBXEW-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  49500 nM (pChEMBL 4.304999828338623)
Descriptors: MW 409.54, ALogP 4.94, HBA 7, HBD 3, PSA 78.94, QED 0.4
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCCc2ccccn2)cc1
InChIKey: VLQJUAAEOYNRNR-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 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 354.42, ALogP 3.65, HBA 6, HBD 1, PSA 76.48, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2C=Cc3ccccc3C2C#N)cc1
InChIKey: SNJBFUOPFGABIB-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  100000 nM (pChEMBL 4)
Descriptors: MW 290.32, ALogP 3.39, HBA 3, HBD 0, PSA 53.33, QED 0.85
Compound (SMILES): Cc1ccccc1CSCC1Nc2ccc(C(=O)NCCc3ccccc3)cc2NC1=O
InChIKey: QGDYBHBFPSUXNX-UHFFFAOYSA-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  17200 nM (pChEMBL 4.763999938964844)
Descriptors: MW 445.59, ALogP 4.63, HBA 4, HBD 3, PSA 70.23, QED 0.47
Compound (SMILES): O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCc2ccccc2C1
InChIKey: QOMJNWILGQQFNM-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  9410 nM (pChEMBL 5.026000022888184)
Descriptors: MW 365.35, ALogP 1.78, HBA 5, HBD 0, PSA 100.83, QED 0.47
Compound (SMILES): O=C(Nc1c(O)n[nH]c1-c1ccccc1)c1cnccn1
InChIKey: JMUIULVLFACWRF-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  42600 nM (pChEMBL 4.370999813079834)
Descriptors: MW 281.28, ALogP 1.82, HBA 5, HBD 3, PSA 103.79, QED 0.68
Compound (SMILES): COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1cccs1
InChIKey: SFBGHANYRHUWLH-PTNGSMBKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.58, ALogP 2.55, HBA 9, HBD 0, PSA 69.89, QED 0.43
Compound (SMILES): CCCCc1c(-c2ccccc2OC)ncn1CCc1cccc(F)c1.O=C(O)C(F)(F)F
InChIKey: XALQVKGRENHRTG-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 = 2726 nM (pChEMBL 5.559999942779541)
Descriptors: MW 352.45, ALogP 5.28, HBA 3, HBD 0, PSA 27.05, QED 0.55
Compound (SMILES): O=C1NC[C@@H](Cc2ccc(O)cc2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: RKZUNRJXUWKLTP-MRXNPFEDSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  9750 nM (pChEMBL 5.011000156402588)
Descriptors: MW 460.37, ALogP 3.54, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): CCOC(=O)c1sc2nc(OCCN3CCOCC3)cc(C)c2c1N
InChIKey: YZPSAKDJGIQTFQ-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 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 365.46, ALogP 2.07, HBA 8, HBD 1, PSA 86.91, QED 0.78
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
InChIKey: CMTFVEIRUKOGGJ-BVAGGSTKSA-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  2710 nM (pChEMBL 5.566999912261963)
Descriptors: MW 453.97, ALogP 5.24, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccc(-c2ccccc2)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: RVQFVTVSVUGVHT-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  1341 nM (pChEMBL 5.873000144958496)
Descriptors: MW 525.61, ALogP 7.17, HBA 5, HBD 1, PSA 77.13, QED 0.25
Compound (SMILES): O=C(c1cccnc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: OZAHJPNALBPTPE-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  370 nM (pChEMBL 6.432000160217285)
Descriptors: MW 494.99, ALogP 5.07, HBA 6, HBD 0, PSA 66.63, QED 0.35
Compound (SMILES): Cn1c(NCCN2CCCC2)nc2cc(-c3ccccc3)sc2c1=O
InChIKey: QHDPTNRBRSDAOO-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  39310 nM (pChEMBL 4.40500020980835)
Descriptors: MW 354.48, ALogP 3.17, HBA 6, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): CCCCCNC(=O)C(c1ccc(OC)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: BPYAUTJOWXOIBG-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  1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.52, ALogP 4.56, HBA 6, HBD 1, PSA 86.36, QED 0.38
Compound (SMILES): O=C(c1ccco1)N1CCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCC3)CC1
InChIKey: SXFLPKGPDHJWIH-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  6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.47, ALogP 3.58, HBA 6, HBD 0, PSA 66.88, QED 0.5
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccccc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: WQALCQQGKRVCJP-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  3371 nM (pChEMBL 5.4720001220703125)
Descriptors: MW 449.51, ALogP 5.5, HBA 5, HBD 1, PSA 77.13, QED 0.38
Compound (SMILES): CCn1c(C(C#N)/C(=N\S(=O)(=O)c2cccs2)c2ccccc2)nc2ccccc21
InChIKey: VFXIYVXNFLBCQE-DAFNUICNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 434.55, ALogP 4.6, HBA 6, HBD 0, PSA 88.11, QED 0.41
Compound (SMILES): CCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCCc1ccccc1OC)C2
InChIKey: XXMUGWYLQOWUOL-IPBJYNAHSA-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 = 4061 nM (pChEMBL 5.389999866485596)
Descriptors: MW 548.64, ALogP 4.14, HBA 7, HBD 1, PSA 103.4, QED 0.45