lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(-c2ccco2)nc2ccccc2n1C(CCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: QJUVNEIKCHYRNS-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  2540 nM (pChEMBL 5.59499979019165)
Descriptors: MW 446.51, ALogP 5.76, HBA 5, HBD 1, PSA 76.71, QED 0.35
Compound (SMILES): Cc1ccnc(NC(=S)N[C@@H]2CCN(c3cccc(C(F)(F)F)c3)C2)c1
InChIKey: WAUNGLHJPGJLRU-CQSZACIVSA-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 380.44, ALogP 3.97, HBA 3, HBD 2, PSA 40.19, QED 0.79
Compound (SMILES): CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/N(C)C
InChIKey: DYEVIUBAPCNBQZ-XYOKQWHBSA-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. (Class of assay: confirmatory) 
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.28, ALogP 1.76, HBA 5, HBD 0, PSA 79.05, QED 0.48
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O
InChIKey: ASXOPKJUZOYWLJ-BNJCFXFUSA-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 = 11930 nM (pChEMBL 4.920000076293945)
Descriptors: MW 637.7, ALogP 4.93, HBA 6, HBD 2, PSA 99.18, QED 0.32
Compound (SMILES): COc1ccccc1CNc1nc(NCc2cnc(C)cn2)c2sccc2n1
InChIKey: HGQZIARXTPJOMP-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  4310 nM (pChEMBL 5.366000175476074)
Descriptors: MW 392.49, ALogP 4.02, HBA 8, HBD 2, PSA 84.85, QED 0.49
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1
InChIKey: WYJPNNKJALLPIE-UDWIEESQSA-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  4620 nM (pChEMBL 5.335000038146973)
Descriptors: MW 510.3, ALogP 4.47, HBA 5, HBD 3, PSA 138.64, QED 0.24
Compound (SMILES): CC1CN(C(=O)OC(C)(C)C)CCN1c1cc(-c2ccco2)nc2cc(-c3ccccc3)nn12
InChIKey: BBQSDSDWJPHTKY-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 = 0.02338 nM (pChEMBL 10.630000114440918)
Descriptors: MW 459.55, ALogP 5.1, HBA 7, HBD 0, PSA 76.11, QED 0.42
Compound (SMILES): CC1(Cc2ccc(Cl)cc2)C(=O)Nc2ccc(-c3cccnc3)cc21
InChIKey: NSOGPXLNDFWVLW-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 TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  41140 nM (pChEMBL 4.386000156402588)
Descriptors: MW 348.83, ALogP 4.85, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(OC(F)F)c3)CC2)c1
InChIKey: HUWYRKYOJXLBIO-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 392.48, ALogP 3.82, HBA 4, HBD 1, PSA 40.63, QED 0.8
Compound (SMILES): CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C(=O)OC)N2/C1=N/C1CCCCC1.O=C(O)C(F)(F)F
InChIKey: VWYVFORUVCZOCG-REFARVJVSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  79756 nM (pChEMBL 4.0980000495910645)
Descriptors: MW 466.58, ALogP 2.43, HBA 5, HBD 0, PSA 82.52, QED 0.49
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)Cn2c(=O)n(CCCCCC)c(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: CXBODGODPIMIMV-GVFQJMOSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69509 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 879, ALogP 4.2, HBA 15, HBD 2, PSA 199.89, QED 0.09
Compound (SMILES): CN(C)CCN1CCN(C2CN(Cc3cn(Cc4cccc(Cl)c4)nn3)S(=O)(=O)C2)CC1
InChIKey: RUUVQRYSMBYWKW-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 482.05, ALogP 0.67, HBA 8, HBD 0, PSA 77.81, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: FMNOAOUXWWLSGH-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  2244 nM (pChEMBL 5.64900016784668)
Descriptors: MW 453.47, ALogP 4.7, HBA 5, HBD 1, PSA 77.13, QED 0.4
Compound (SMILES): CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1
InChIKey: IUZUJTQXZTXMFN-RWCSOYMTSA-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  12710 nM (pChEMBL 4.895999908447266)
Descriptors: MW 411.46, ALogP 1.81, HBA 6, HBD 2, PSA 100.99, QED 0.78
Compound (SMILES): CCCc1cc(NCCOCCO)n2c(nc3ccccc32)c1C#N
InChIKey: JYVVZMATLGYPMB-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 2574 nM (pChEMBL 5.589000225067139)
Descriptors: MW 338.41, ALogP 2.73, HBA 6, HBD 2, PSA 82.58, QED 0.62
Compound (SMILES): Nc1ccccc1-n1nc2ccc3ccccc3c2n1
InChIKey: WMCKDNPVZDYHGP-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 > 67523 nM (pChEMBL 4.171000003814697)
Descriptors: MW 260.3, ALogP 3.16, HBA 4, HBD 1, PSA 56.73, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(=S)Nc3nccc4ccccc34)CC2)c1
InChIKey: FMGPXRFURDJMGM-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 416.47, ALogP 4.77, HBA 3, HBD 1, PSA 31.4, QED 0.61
Compound (SMILES): CC(O)(c1cccnc1)c1nc(-c2cccc(C#N)c2)cs1
InChIKey: RYNCUEIZSWWMDS-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  35864 nM (pChEMBL 4.445000171661377)
Descriptors: MW 307.38, ALogP 3.33, HBA 5, HBD 1, PSA 69.8, QED 0.81
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccc([S+](C)(=O)[O-])c3)CC2)c1
InChIKey: YVIRTFOKTYMDSZ-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 404.56, ALogP 2.84, HBA 5, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): CC[C@@]1(c2ccc(Cl)cc2)C(=O)N(C(=O)OC)N1C(=O)OC
InChIKey: YNCGTYZYCWEAGS-CQSZACIVSA-N
Target: Palmitoyl-protein thioesterase ABHD10, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q6PE15
Assay: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of PME-1: fluorescence-based dose response biochemical gel-based competitive Activity-Based Protein Profiling (ABPP) inhibition of ABHD10 Set 1. (Class of assay: confirmatory) 
Measurement: IC50  103 nM (pChEMBL 6.986999988555908)
Descriptors: MW 326.74, ALogP 2.54, HBA 5, HBD 0, PSA 76.15, QED 0.83
Compound (SMILES): CN(C)c1cc(-c2ccco2)nc2cc(-c3ccccc3)nn12
InChIKey: SDXYEHUQFYZBAX-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 = 0.1443 nM (pChEMBL 9.84000015258789)
Descriptors: MW 304.35, ALogP 3.72, HBA 5, HBD 0, PSA 46.57, QED 0.58
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3ccncc3)cc2n1
InChIKey: XOVATCRFGHQKQA-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 = 1.999 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.43, ALogP 2.66, HBA 7, HBD 0, PSA 79.77, QED 0.54
Compound (SMILES): COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.O.O=C(O)/C=C/C(=O)O
InChIKey: AXAGNMKWGBWLMO-JITBQSAISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): Cc1cccc(-c2nc3nc(C)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)c1
InChIKey: QMSKPDGQKYLDMI-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  6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 402.46, ALogP 2.96, HBA 7, HBD 0, PSA 79.77, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCC=C3N(Cc3ccc(Cl)cc3Cl)C2=O)CC1
InChIKey: NRZHXLDNTRWBMA-WINIVTDRSA-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  39853 nM (pChEMBL 4.400000095367432)
Descriptors: MW 566.48, ALogP 4.26, HBA 6, HBD 0, PSA 96.46, QED 0.46
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)Nc3ccccc3)cc2CC1=O
InChIKey: YGIBVFXPZWEDBG-QFWOEDSFSA-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  51180 nM (pChEMBL 4.290999889373779)
Descriptors: MW 530.67, ALogP 4.61, HBA 5, HBD 3, PSA 94.14, QED 0.4
Compound (SMILES): Cc1cc(N2CCN(C(=O)Oc3ccc(-c4ccccc4)cn3)CC2)c2ccccc2n1
InChIKey: UJAPZGDOBGLQJC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69378 nM (pChEMBL 4.158999919891357)
Descriptors: MW 424.5, ALogP 4.93, HBA 5, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN1C(=O)Cc1ccc(Cl)cc1Cl
InChIKey: WNWCIPRFGAZPKD-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  3324 nM (pChEMBL 5.478000164031982)
Descriptors: MW 435.31, ALogP 3.57, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccccc3)CN3CCC[C@@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: VHQVLJUKEDQMIA-BSUMSBOOSA-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 771.96, ALogP 4.26, HBA 7, HBD 2, PSA 122.73, QED 0.16
Compound (SMILES): Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1
InChIKey: NCZYSQOTAYFTNM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in CHO-K1 cells assessed as blockade of 1000 nM 4alphaPDD-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 471.52, ALogP 5.46, HBA 4, HBD 1, PSA 46.5, QED 0.5
Compound (SMILES): C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIKey: FOUWCSDKDDHKQP-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9M629
Assay: Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 354.34, ALogP 1.93, HBA 4, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): CCC1(CC)Cc2ccccc2-c2nc(S)nc(O)c21
InChIKey: YLYIABHKKTUWPT-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 3084 nM (pChEMBL 5.510000228881836)
Descriptors: MW 286.4, ALogP 3.75, HBA 4, HBD 2, PSA 46.01, QED 0.65
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(C)ONC(=N)c2ccccc2)cc1
InChIKey: LMRMTLCKUYJHTN-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  6113 nM (pChEMBL 5.214000225067139)
Descriptors: MW 325.37, ALogP 2.76, HBA 4, HBD 3, PSA 91.28, QED 0.33
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IRTDIKMSKMREGO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using PIP2 as substrate preincubated for 20 mins followed by substrate and ATP addition and measured after 20 mins by biotinylated-PIP3 based alphascreen assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): O=C(NC1CCCC1)C1C(c2ccc(C(F)(F)F)cc2)=Nc2ccccc2N1C(=O)c1ccco1
InChIKey: UWCKXFYTHQQCNF-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 481.47, ALogP 5.51, HBA 4, HBD 1, PSA 74.91, QED 0.53
Compound (SMILES): O=C(NCc1ccccc1)C(c1cccc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: YRIYVNYYRWNWGE-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  2775 nM (pChEMBL 5.557000160217285)
Descriptors: MW 485.54, ALogP 5.72, HBA 5, HBD 1, PSA 77.13, QED 0.33
Compound (SMILES): CN(CCN(C)c1cc(-c2ccco2)nc2cc(-c3ccccc3)nn12)C(=O)c1ccoc1
InChIKey: GIZRBVBUSBSCRS-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 = 0.1485 nM (pChEMBL 9.829999923706055)
Descriptors: MW 441.49, ALogP 4.46, HBA 7, HBD 0, PSA 80.02, QED 0.37
Compound (SMILES): N#Cc1ccc(C(C(=O)NC2CCCCC2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: YOAANBDASGUWPW-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  2395 nM (pChEMBL 5.620999813079834)
Descriptors: MW 452.51, ALogP 4.57, HBA 6, HBD 1, PSA 100.92, QED 0.48
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)ccc1OCC(=O)N1CC(C)OC(C)C1
InChIKey: FRIJBJGMGOITIO-KVSWJAHQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 552.66, ALogP 2.89, HBA 10, HBD 1, PSA 120.17, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N[C@@H]2CO
InChIKey: ARPOMSMERXNOMB-CVAIRZPRSA-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  2740 nM (pChEMBL 5.561999797821045)
Descriptors: MW 401.3, ALogP 3.37, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1Br
InChIKey: BRCXSYCZRVTGMK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 374.26, ALogP 2.61, HBA 5, HBD 1, PSA 73.22, QED 0.89
Compound (SMILES): COc1cc(C=C2C(=O)C=CC2=O)ccc1O
InChIKey: ANRJXDLUSYOZDU-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 230.22, ALogP 1.49, HBA 4, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)C(c1cc2ccccc2o1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: ZERBMZGAPGHQGE-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  1861 nM (pChEMBL 5.730000019073486)
Descriptors: MW 441.49, ALogP 4.91, HBA 6, HBD 1, PSA 90.27, QED 0.43
Compound (SMILES): Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1
InChIKey: JRWCBEOAFGHNNU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.36, ALogP 3.21, HBA 7, HBD 0, PSA 73.79, QED 0.48
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccnc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: BIUJNTWIIOCQHK-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  3319 nM (pChEMBL 5.479000091552734)
Descriptors: MW 500.56, ALogP 6.05, HBA 6, HBD 1, PSA 90.02, QED 0.31
Compound (SMILES): O=C(NC1CCCCC1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
InChIKey: LVUJZZWIVZDLOR-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 419.58, ALogP 6.15, HBA 5, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)C(c1cc2ccccc2o1)n1c(-c2ccc(-c3ccccc3)cc2)nc2ccccc21
InChIKey: TZZMXEBNOJXGSI-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 > 67615 nM (pChEMBL 4.170000076293945)
Descriptors: MW 499.61, ALogP 7.62, HBA 4, HBD 1, PSA 60.06, QED 0.27
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)N(CC)CC)=C(C#N)C1c1ccco1
InChIKey: CLOIPMXPHOLNQB-DYTRJAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.52, ALogP 4.15, HBA 7, HBD 1, PSA 99.06, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)O3)cc1
InChIKey: RFHYGNYQOWNNBL-LFINAOHFSA-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 = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 736.76, ALogP 6.73, HBA 8, HBD 2, PSA 117.64, QED 0.24
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)cc1
InChIKey: YOVHNTUSXOLMEB-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 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 369.43, ALogP 4.22, HBA 6, HBD 1, PSA 72.82, QED 0.55
Compound (SMILES): O=C(NC1CCCCC1)C(C1CC1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: CKIQQLGLRVDQDE-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  3114 nM (pChEMBL 5.506999969482422)
Descriptors: MW 391.47, ALogP 4.06, HBA 5, HBD 1, PSA 77.13, QED 0.71
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cc(Cl)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: DPGXCTRHTPYRPJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 452.35, ALogP 4.67, HBA 5, HBD 0, PSA 53.74, QED 0.42
Compound (SMILES): CC1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccnc2)cc1
InChIKey: CSPBVHNNQJRZQF-UHFFFAOYSA-N
Target: 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  26600 nM (pChEMBL 4.574999809265137)
Descriptors: MW 506.59, ALogP 2.54, HBA 8, HBD 0, PSA 114.43, QED 0.38
Compound (SMILES): O=C(c1ccco1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1
InChIKey: XELLDMRBDHFDGB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 467.5, ALogP 4.76, HBA 6, HBD 0, PSA 66.88, QED 0.38
Compound (SMILES): C[C@@H](Nc1nc(-c2ccccn2)nnc1-c1ccccc1)C1CCCCC1
InChIKey: SWSOEWNFYYVHKJ-MRXNPFEDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 359.48, ALogP 4.98, HBA 5, HBD 1, PSA 63.59, QED 0.7
Compound (SMILES): CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(C(=O)c4cccs4)CC3)n2n1
InChIKey: OMELIBRYJILYBH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1590 nM (pChEMBL 5.798999786376953)
Descriptors: MW 437.49, ALogP 4.07, HBA 6, HBD 0, PSA 53.74, QED 0.61
Compound (SMILES): CC(C)(C)C(=O)OCc1ccc(C2=CC(=O)CC(C)(C)C2=O)cc1
InChIKey: CQORJQPRZGOVGD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 328.41, ALogP 3.73, HBA 4, HBD 0, PSA 60.44, QED 0.79
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(Br)cc4)nn23)CC1
InChIKey: DTRSQRHAUIQIPB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 528.41, ALogP 5.38, HBA 6, HBD 0, PSA 66.88, QED 0.31
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccccn3)CC2)c1
InChIKey: GKSQKZBFJLBBRD-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: 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 327.46, ALogP 2.61, HBA 4, HBD 1, PSA 44.29, QED 0.86
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: FOVPWKDDECJMTE-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  2809 nM (pChEMBL 5.551000118255615)
Descriptors: MW 467.5, ALogP 5.64, HBA 5, HBD 1, PSA 77.13, QED 0.36
Compound (SMILES): Oc1nc2cc3ccccc3cc2nc1-c1nnnn1Cc1ccccc1
InChIKey: ZSBUGLMOARWZII-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  7190 nM (pChEMBL 5.14300012588501)
Descriptors: MW 354.37, ALogP 3.19, HBA 7, HBD 1, PSA 89.61, QED 0.5
Compound (SMILES): Clc1cccc(C2CC(c3ccccc3)=NN2c2ccccc2)c1
InChIKey: LUGMGZSJEQYYQJ-UHFFFAOYSA-N
Target: 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 332.83, ALogP 5.7, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): N#Cc1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: AZUHLFTZJBNYAH-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 321.77, ALogP 4.02, HBA 3, HBD 2, PSA 82.67, QED 0.71
Compound (SMILES): CCC(CC)C(=O)N(C)c1c(C)nc2c(OCC=C(C)C)cccn12
InChIKey: KEIAPPCJXMSHIV-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 343.47, ALogP 4.39, HBA 4, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1
InChIKey: BEAQCEQRYIONDK-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 = 0.01096 nM (pChEMBL 10.960000038146973)
Descriptors: MW 445.52, ALogP 4.71, HBA 7, HBD 0, PSA 76.11, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)C(c2ccnc3ccccc23)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: WAGLVRMLVMEZQG-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  4756 nM (pChEMBL 5.322999954223633)
Descriptors: MW 502.53, ALogP 5.44, HBA 7, HBD 1, PSA 99.25, QED 0.33
Compound (SMILES): O=C(c1ccco1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: IDDPCRZLFMEROI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 483.96, ALogP 5.27, HBA 6, HBD 0, PSA 66.88, QED 0.35
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1cccs1
InChIKey: VLRBDDYJQHBRCQ-UCTCLUAXSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3690 nM (pChEMBL 5.433000087738037)
Descriptors: MW 690.86, ALogP 5.65, HBA 8, HBD 3, PSA 137.51, QED 0.28
Compound (SMILES): COc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccccc2)C(=O)C[C@@H](c2cccc(Cl)c2)N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: PTFUANNVOBDOTK-GJBCSVNNSA-N
Target: 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  4507 nM (pChEMBL 5.3460001945495605)
Descriptors: MW 665.23, ALogP 6.18, HBA 6, HBD 0, PSA 101.06, QED 0.23
Compound (SMILES): Cc1ccccc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1
InChIKey: KCNWFXKVXRZIGO-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: In Vitro Enzyme Assay: In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6C, PDE8A (BPS Bioscience Inc.), PDE7A (BIOMOL International), and PDE4A10 enzymes (gift from HengmingKe), in the presence of 100 nM cGMP, 30 nM cAMP, 500 nM cGMP, 1.7 μM cGMP, 10 nM cAMP, 15 nM cAMP, and 625 nM cAMP, respectively. Inhibitor concentrations that reduce enzyme activity by 50% (IC50) are presented. The values are means of at least three independent experiments.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.45, ALogP 6.28, HBA 4, HBD 1, PSA 42.74, QED 0.39
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2CC1=O
InChIKey: ZBLCOVKAEUNWGN-LWPQGVMLSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human full length C-terminal His-tagged HDAC3/N-terminal GST-tagged human NCOR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 insect cells preincubated for 3 hrs followed by fluorophore conjugated MAZ1600 substrate addition measured every 5 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 573.74, ALogP 3.87, HBA 7, HBD 3, PSA 111.37, QED 0.33
Compound (SMILES): COc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc([N+](=O)[O-])c1OCc1ccccc1
InChIKey: OLAGSOWETVSPCF-MHDJOFBISA-N
Target: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 587.63, ALogP 5.11, HBA 8, HBD 3, PSA 157.18, QED 0.11
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc(Oc4ccccc4)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1
InChIKey: RPRLDAPZKHIQPO-MZXMJASYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. 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 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 643.81, ALogP 5.94, HBA 7, HBD 2, PSA 108.41, QED 0.21
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: GBGBZODHBDYVBP-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 328.42, ALogP 5.05, HBA 3, HBD 0, PSA 24.83, QED 0.67
Compound (SMILES): COC(=O)c1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: PTQSGXFDRMCRBZ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: 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 424.45, ALogP 3.41, HBA 5, HBD 1, PSA 57.7, QED 0.6