lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccn2c(NCc3ccccc3)c(-c3cccc(SC4CCCCC4)c3)nc2c1.O=C(O)C(F)(F)F
InChIKey: QSLNEKCHMLZNJZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.62, ALogP 7.35, HBA 4, HBD 1, PSA 29.33, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)c(Br)c1
InChIKey: OZROKLFCUCPIDG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  11694 nM (pChEMBL 4.932000160217285)
Descriptors: MW 396.29, ALogP 3.05, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)cc1.Cl
InChIKey: WRQNOIHUVTYFHR-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  810 nM (pChEMBL 6.0920000076293945)
Descriptors: MW 463.54, ALogP 4.93, HBA 6, HBD 0, PSA 66.88, QED 0.38
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIKey: OCPWFIMKMJGPPL-BVAGGSTKSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  38995 nM (pChEMBL 4.408999919891357)
Descriptors: MW 403.52, ALogP 4.88, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): Cc1c(-c2ccc(OCCN3CCOCC3)cc2)c(=O)oc2ccc3ccccc3c12
InChIKey: RTQRVWAUTBEZTC-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.49, ALogP 4.63, HBA 5, HBD 0, PSA 51.91, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: UJRZNOKABKPMIK-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 343.39, ALogP 4.95, HBA 4, HBD 0, PSA 58.74, QED 0.5
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
InChIKey: CMLTYIJXOZVOLL-TVUFSCHNSA-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 612.82, ALogP 6.09, HBA 5, HBD 3, PSA 94.14, QED 0.27
Compound (SMILES): CC1CN(C(=O)c2ccoc2)CCN1c1cc(-c2ccco2)nc2cc(-c3ccccc3)nn12
InChIKey: YPHRTGNMJHAZOP-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 = 0.2986 nM (pChEMBL 9.529999732971191)
Descriptors: MW 453.5, ALogP 4.6, HBA 7, HBD 0, PSA 80.02, QED 0.4
Compound (SMILES): Cc1cccc(N2N=C(c3ccccc3)CC2c2ccccc2)c1
InChIKey: FZAOGPRRUCGUHW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.42, ALogP 5.35, HBA 2, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): O=C1C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: YSZRDGCESQUOBE-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  4120 nM (pChEMBL 5.385000228881836)
Descriptors: MW 595.7, ALogP 5.35, HBA 8, HBD 1, PSA 101.73, QED 0.16
Compound (SMILES): COc1ccc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1OC
InChIKey: MAUJBUWKKPHCKN-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  12010 nM (pChEMBL 4.920000076293945)
Descriptors: MW 369.47, ALogP 2.98, HBA 5, HBD 1, PSA 54.04, QED 0.85
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccccc2)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: OXWNQQQDHOCNBE-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 402.5, ALogP 3.6, HBA 4, HBD 2, PSA 92.34, QED 0.66
Compound (SMILES): O=C(c1ccncc1)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N[C@@H]2CO
InChIKey: ODRNCXKXNVTUTQ-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  894 nM (pChEMBL 6.048999786376953)
Descriptors: MW 388.27, ALogP 2.83, HBA 4, HBD 2, PSA 65.46, QED 0.83
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
InChIKey: LKHFYNDIDXNKBT-SQHAQQRYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49745 nM (pChEMBL 4.302999973297119)
Descriptors: MW 449.55, ALogP 4.59, HBA 5, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3ccc(O)cc3)CC2)c1
InChIKey: RZUBASRGTXJZBY-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 2.61, HBA 4, HBD 2, PSA 51.63, QED 0.83
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3cccc(N(C)C)c3)CC2)c1
InChIKey: UUNJVMMWUYEWPX-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 355.51, ALogP 2.98, HBA 4, HBD 1, PSA 34.64, QED 0.85
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIKey: OUZXXYMSNMFAGF-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  2410 nM (pChEMBL 5.618000030517578)
Descriptors: MW 477.54, ALogP 5.16, HBA 5, HBD 0, PSA 53.74, QED 0.36
Compound (SMILES): CCCCC[C@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CCC[C@H]3CO)ccc2S1(=O)=O
InChIKey: RKYZJKLNTURKTQ-HRNNMHKYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.7, ALogP 4.59, HBA 6, HBD 1, PSA 79.31, QED 0.44
Compound (SMILES): Cc1ccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)cc1
InChIKey: XXSFXQLMBCXBAH-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 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 353.43, ALogP 4.52, HBA 5, HBD 1, PSA 63.59, QED 0.57
Compound (SMILES): COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1
InChIKey: RMTKIWQMYKPUOR-UQWBFEFOSA-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  13610 nM (pChEMBL 4.866000175476074)
Descriptors: MW 398.42, ALogP 1.89, HBA 7, HBD 2, PSA 106.98, QED 0.74
Compound (SMILES): O=C(c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCOCC1
InChIKey: HMOQVQBDXOXKPH-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 407.52, ALogP 4.56, HBA 6, HBD 0, PSA 55.32, QED 0.5
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2ccc(O)cc2)C1
InChIKey: YOXNZHPNAXSUNO-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  20200 nM (pChEMBL 4.695000171661377)
Descriptors: MW 231.29, ALogP 3.08, HBA 3, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CS(=O)(=O)N1[C@H](C(=O)NCc2ccncc2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21
InChIKey: ZFQDBZQOYJKNQZ-RLBLXZPPSA-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  6520 nM (pChEMBL 5.185999870300293)
Descriptors: MW 498.61, ALogP 1.44, HBA 7, HBD 2, PSA 121.6, QED 0.62
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3ccc(Br)cc3)CC2)c1
InChIKey: XKESQQCFMLMINL-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 391.34, ALogP 3.67, HBA 3, HBD 1, PSA 31.4, QED 0.79
Compound (SMILES): Clc1ccc(-c2nc3ccc(Br)cn3c2Cc2ccsc2)cc1
InChIKey: OSBGABCOFYRUBA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67527 nM (pChEMBL 4.171000003814697)
Descriptors: MW 403.73, ALogP 6.07, HBA 3, HBD 0, PSA 17.3, QED 0.41
Compound (SMILES): Cc1ccc(NC2(c3nnnn3CCOC(=O)Nc3ccc(Cl)cc3)CCCCC2)cc1
InChIKey: FNUCQOJIKDQNFP-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  41890 nM (pChEMBL 4.377999782562256)
Descriptors: MW 454.96, ALogP 5.16, HBA 7, HBD 2, PSA 93.96, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: KQEBHALXNYQPPM-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  2273 nM (pChEMBL 5.64300012588501)
Descriptors: MW 451.53, ALogP 5.31, HBA 5, HBD 1, PSA 77.13, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc3ccc(-c4ccccc4)nn23)no1
InChIKey: QJZMDJLYKILFGO-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.41, ALogP 2.82, HBA 8, HBD 1, PSA 98.21, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc4ccccc4)cc2)O3)cc1
InChIKey: LMVYLEREBXGKHC-XUJRGEPCSA-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 = 23460 nM (pChEMBL 4.630000114440918)
Descriptors: MW 652.79, ALogP 6.41, HBA 7, HBD 3, PSA 112.6, QED 0.17
Compound (SMILES): CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)CC2CC2)[C@H]1CO
InChIKey: FSPATWAOIFILJZ-QFZRFWILSA-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  3560 nM (pChEMBL 5.448999881744385)
Descriptors: MW 401.51, ALogP 3.73, HBA 4, HBD 1, PSA 67.57, QED 0.85
Compound (SMILES): CC(C)(C)c1cc2nc(-c3ccco3)cc(N3CCN(C(=O)c4ccoc4)CC3)n2n1
InChIKey: BQRDWEOPYAAENG-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 = 1.507 nM (pChEMBL 8.819999694824219)
Descriptors: MW 419.49, ALogP 3.84, HBA 7, HBD 0, PSA 80.02, QED 0.5
Compound (SMILES): COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1
InChIKey: LFEIONKODBOYFX-KJXAQDMKSA-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  5190 nM (pChEMBL 5.284999847412109)
Descriptors: MW 514.55, ALogP 3, HBA 6, HBD 3, PSA 118.23, QED 0.49
Compound (SMILES): COc1cccc(NC(=S)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)n1
InChIKey: WBTRFHWUICIEFK-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 397.33, ALogP 3.92, HBA 4, HBD 1, PSA 40.63, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(O)c2)oc1C
InChIKey: AUTTXECRJHAICF-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 assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67520 nM (pChEMBL 4.171000003814697)
Descriptors: MW 246.26, ALogP 3.14, HBA 4, HBD 1, PSA 59.67, QED 0.85
Compound (SMILES): COC(=O)[C@]12CCCCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2
InChIKey: JAPPIOPQRZOPJF-DFXYEROKSA-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 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 602.52, ALogP 4.93, HBA 6, HBD 0, PSA 100.37, QED 0.44
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CNCC3=Cc4cc(O)ccc4OC3)O2)c(=O)[nH]c1=O
InChIKey: BJVCZSJJUGODSH-CGTJXYLNSA-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  95870 nM (pChEMBL 4.01800012588501)
Descriptors: MW 401.42, ALogP 0.26, HBA 8, HBD 4, PSA 125.81, QED 0.57
Compound (SMILES): Brc1cccc(-c2nc3c4ccccc4ccn3c2CC2CCCCC2)c1
InChIKey: POTYEZHZIVEDDW-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  23700 nM (pChEMBL 4.625)
Descriptors: MW 419.37, ALogP 7.04, HBA 2, HBD 0, PSA 17.3, QED 0.35
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: GSVWKNUFLUTEKV-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  55490 nM (pChEMBL 4.25600004196167)
Descriptors: MW 332.36, ALogP 4.38, HBA 3, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): Cc1cccc(C2CC(c3cccs3)=NN2c2nc(C)cs2)c1
InChIKey: GNVPFZITLQAOFV-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 339.49, ALogP 5.18, HBA 5, HBD 0, PSA 28.49, QED 0.66
Compound (SMILES): CC1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)c1ccc(C2CCCCC2)cc1
InChIKey: CEYWGCPSNPEBDV-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  5240 nM (pChEMBL 5.281000137329102)
Descriptors: MW 465.58, ALogP 3.72, HBA 5, HBD 1, PSA 107.34, QED 0.72
Compound (SMILES): Cc1ccnc(NC(=S)N2CCCC(Nc3cccc(C(F)(F)F)c3)C2)c1
InChIKey: NQLAKNMLWXPPQO-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): COc1cccc(NC(=S)N2CCN(c3ccc(Cl)cc3Cl)CC2)n1
InChIKey: QMPBMFIQNMFXJA-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 397.33, ALogP 3.92, HBA 4, HBD 1, PSA 40.63, QED 0.79
Compound (SMILES): COC(=O)[C@]12CCCCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C2
InChIKey: XIMYFFBAWKHIMB-NGOKVRLYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 597.46, ALogP 6.68, HBA 4, HBD 1, PSA 75.71, QED 0.36
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Affinity Phenotypic Cellular interaction (ELISA (phosphorylation of ERK in Malme-3M cells)) EUB0000135b BRAF
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): COc1ccc(-c2c(Sc3ccccc3)c3cc(-c4ccc5c(c4)OCO5)ccc3n2C)cc1
InChIKey: QTLYVTXPXXUENM-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 465.57, ALogP 7.4, HBA 5, HBD 0, PSA 32.62, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cc3)cc2)ccn1
InChIKey: KHZOJCQBHJUJFY-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine activity (unknown origin) expressed in human HT1080 cells assessed as suppression of Wnt3A-mediated super top flash activity by STF luciferase assay
Measurement: IC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 379.46, ALogP 5.3, HBA 3, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): Cc1cccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)c1
InChIKey: BUVAZQXCXBXZFW-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 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 353.43, ALogP 4.52, HBA 5, HBD 1, PSA 63.59, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: NRAWEDFFNPLFLY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.48, ALogP 2.81, HBA 4, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): O=C(c1ccsc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: GACUEWJHUZMSQO-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 500.03, ALogP 5.74, HBA 6, HBD 0, PSA 53.74, QED 0.32
Compound (SMILES): CCNc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)c(-n2cc(-c3ccccc3)nn2)s1
InChIKey: ZBEGUWVJHMOTRQ-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 10712 nM (pChEMBL 4.96999979019165)
Descriptors: MW 467.62, ALogP 5.24, HBA 9, HBD 2, PSA 97.62, QED 0.4
Compound (SMILES): c1ccc(C2=NN(c3ccccc3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: OMXGMDCWDJHQIA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.4, ALogP 4.77, HBA 4, HBD 0, PSA 34.06, QED 0.69
Compound (SMILES): O=C1/C(=N\c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21
InChIKey: FMAQLVCKRZNGOZ-JVCXMKTPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): CCCCCNC(=O)C(c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: LJYHCNLGGYSLIW-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  1092 nM (pChEMBL 5.961999893188477)
Descriptors: MW 433.48, ALogP 4.69, HBA 5, HBD 1, PSA 77.13, QED 0.41
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3ccc(Br)cc3)cc2n1
InChIKey: WRZGGOBACYCWQL-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  11170 nM (pChEMBL 4.952000141143799)
Descriptors: MW 466.34, ALogP 4.02, HBA 6, HBD 0, PSA 66.88, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)cc1
InChIKey: SKLXOVZCZWTTRY-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.51, ALogP 5.51, HBA 5, HBD 1, PSA 63.59, QED 0.48
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: DWBBIMOOPOSMMP-PCFSMJPMSA-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 = 16220 nM (pChEMBL 4.789999961853027)
Descriptors: MW 617.55, ALogP 6.06, HBA 5, HBD 3, PSA 94.14, QED 0.29
Compound (SMILES): O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCc1ccccc1Cl
InChIKey: MSVWQKLXHWOPPZ-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 = 7038 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.9, ALogP 3.19, HBA 6, HBD 2, PSA 85.35, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)N1CCCCCC1
InChIKey: ZHCSIBLDPZYQBH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.53, ALogP 1.83, HBA 5, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: HOIGTZQLSILTKW-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  1776 nM (pChEMBL 5.750999927520752)
Descriptors: MW 431.49, ALogP 4.17, HBA 6, HBD 1, PSA 86.36, QED 0.51
Compound (SMILES): O=C(c1ccco1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(Cl)cc4)nn23)CC1
InChIKey: VTBYPTCFFQTIDA-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  990 nM (pChEMBL 6.004000186920166)
Descriptors: MW 483.96, ALogP 5.27, HBA 6, HBD 0, PSA 66.88, QED 0.35
Compound (SMILES): Fc1ccccc1C1CC(c2ccccc2)=NN1c1ccccc1
InChIKey: GWLVGNAEQKIXIC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.38, ALogP 5.18, HBA 2, HBD 0, PSA 15.6, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)C(c2ccc(OC)cc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: AFWYPFVOZWTPKH-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  15697 nM (pChEMBL 4.803999900817871)
Descriptors: MW 481.51, ALogP 4.9, HBA 7, HBD 1, PSA 95.59, QED 0.36
Compound (SMILES): CNc1nc(NC)c2c[nH]nc2n1
InChIKey: XUFVGWGOCUEKDA-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  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 178.2, ALogP 0.44, HBA 5, HBD 3, PSA 78.52, QED 0.62
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1cccc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: HMLXFSOYCKESBN-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  2561 nM (pChEMBL 5.5920000076293945)
Descriptors: MW 499.57, ALogP 6.65, HBA 5, HBD 1, PSA 77.13, QED 0.29
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3ccccc3)cnc12
InChIKey: XIKQFBWZKGJMDP-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  12200 nM (pChEMBL 4.914000034332275)
Descriptors: MW 425.54, ALogP 4.38, HBA 5, HBD 1, PSA 52.88, QED 0.53
Compound (SMILES): Cc1ccccc1-c1c[nH]c(C(O)c2cc(Cl)cc(Cl)c2)n1
InChIKey: WERWTOVBVAURKY-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  5565 nM (pChEMBL 5.255000114440918)
Descriptors: MW 333.22, ALogP 4.77, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: DIADXCMMNWBETB-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  964 nM (pChEMBL 6.015999794006348)
Descriptors: MW 427.5, ALogP 4.69, HBA 5, HBD 1, PSA 77.13, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: GBBNXTIYVNUIFC-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  2415 nM (pChEMBL 5.617000102996826)
Descriptors: MW 402.45, ALogP 3.56, HBA 6, HBD 1, PSA 90.02, QED 0.56
Compound (SMILES): CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O
InChIKey: CUETXFMONOSVJA-KLQYNRQASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: PDSP Secondary Binding target: DRD2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 694.23 nM (pChEMBL 6.159999847412109)
Descriptors: MW 243.31, ALogP 1.34, HBA 2, HBD 3, PSA 70.91, QED 0.74
Compound (SMILES): O=C(NCc1cc(Cl)cc(Cl)c1)c1csc(COCCO)n1
InChIKey: XBBFABDVYRUNBH-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  5399 nM (pChEMBL 5.26800012588501)
Descriptors: MW 361.25, ALogP 2.89, HBA 5, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(N4CCN(C(=O)c5cccnc5)CC4)n3n2)cc1
InChIKey: JPLXCDBAUDKKQW-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  18970 nM (pChEMBL 4.7220001220703125)
Descriptors: MW 428.5, ALogP 3.07, HBA 7, HBD 0, PSA 75.86, QED 0.5
Compound (SMILES): CC1(C)C2CCC(CN=C(N)CSS(=O)(=O)O)C1C2
InChIKey: VOOABHIKMGRJFC-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  4448 nM (pChEMBL 5.3520002365112305)
Descriptors: MW 306.45, ALogP 1.95, HBA 4, HBD 2, PSA 92.75, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)C(c2ccccc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: UPILGPMBXICULR-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  8469 nM (pChEMBL 5.072000026702881)
Descriptors: MW 451.48, ALogP 4.89, HBA 6, HBD 1, PSA 86.36, QED 0.4
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)Cc3ccc(Br)cc3)c2)cc1
InChIKey: YIIDCRGVDLYACC-PQRBOASESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 493.36, ALogP 4.77, HBA 5, HBD 1, PSA 76.99, QED 0.16
Compound (SMILES): COC(=O)[C@@]12C[C@@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2
InChIKey: VAJSQJMOCPWEPG-JIYROHSKSA-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 = 2401 nM (pChEMBL 5.619999885559082)
Descriptors: MW 562.66, ALogP 4.38, HBA 7, HBD 1, PSA 103.4, QED 0.45
Compound (SMILES): COc1ccc(Cc2c(-c3ccc(OC)c(OC)c3)nc3c(C)cc(Br)cn23)c(C)c1
InChIKey: PYAMCZGQUSWCBA-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  6620 nM (pChEMBL 5.178999900817871)
Descriptors: MW 481.39, ALogP 6, HBA 5, HBD 0, PSA 44.99, QED 0.34
Compound (SMILES): Clc1ccc(-c2nc(CSc3ccccn3)cs2)cc1
InChIKey: NFXZREXZNQNYSX-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 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 318.85, ALogP 5.15, HBA 4, HBD 0, PSA 25.78, QED 0.62