lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JXJHPQHLHQTQQI-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin A (unknown origin)-mediated phosphorylation of peptide substrate incubated for 15 mins prior to substrate addition measured after 90 mins by P33-radiolabeled assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 419.44, ALogP 2.26, HBA 9, HBD 3, PSA 171.31, QED 0.31
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JXJHPQHLHQTQQI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by P33-radiolabeled assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 419.44, ALogP 2.26, HBA 9, HBD 3, PSA 171.31, QED 0.31
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JXJHPQHLHQTQQI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.44, ALogP 2.26, HBA 9, HBD 3, PSA 171.31, QED 0.31
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JXJHPQHLHQTQQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of GST-tagged CDK1/cyclin B1 (unknown origin) expressed in baculovirus expression system using histone H1 as substrate measured after 45 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 419.44, ALogP 2.26, HBA 9, HBD 3, PSA 171.31, QED 0.31
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JXJHPQHLHQTQQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/Cyclin E (unknown origin) expressed in baculovirus expression system using GST-pRb (776 to 928 residues) as substrate measured after 45 mins in presence of [gamma33P]-ATP by liquid scintillation counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 419.44, ALogP 2.26, HBA 9, HBD 3, PSA 171.31, QED 0.31
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(Cl)cc1
InChIKey: SITVIGRZUIUBEV-LBPRGKRZSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at (alpha4beta2)2alpha5 nAChR (unknown origin) expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced current after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 253.73, ALogP 2.59, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: CSWXXYOKFXHTOD-SFHVURJKSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at (alpha4beta2)2alpha5 nAChR (unknown origin) expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced current after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 325.41, ALogP 3.52, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccccc1
InChIKey: PXVQMUATEFMGFD-LBPRGKRZSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at (alpha4beta2)2alpha5 nAChR (unknown origin) expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced current after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 219.28, ALogP 1.94, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): COc1cccc(-c2cc3nc(-c4ccco4)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)c1
InChIKey: LUYWAESNBCMNFV-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 = 0.06041 nM (pChEMBL 10.220000267028809)
Descriptors: MW 469.5, ALogP 4.22, HBA 8, HBD 0, PSA 89.25, QED 0.38
Compound (SMILES): Cc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: GDBZFBSFHRVCHG-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 312.42, ALogP 5.35, HBA 2, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)C2)c1
InChIKey: SSNOTGZLCVCNPI-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 366.41, ALogP 3.89, HBA 3, HBD 1, PSA 31.4, QED 0.82
Compound (SMILES): Clc1ccccc1NN=Cc1ccccn1
InChIKey: UCPMMMANZROVFT-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 > 67568 nM (pChEMBL 4.170000076293945)
Descriptors: MW 231.69, ALogP 3.18, HBA 3, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): Br.N=c1n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2n1Cc1ccccc1
InChIKey: SBKJOACFWRMUPE-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. SAR analysis of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 410.3, ALogP 5.16, HBA 4, HBD 1, PSA 50.78, QED 0.45
Compound (SMILES): C[C@H](Nc1nc(-c2ccccn2)nnc1-c1ccccc1)C1CCCCC1
InChIKey: SWSOEWNFYYVHKJ-INIZCTEOSA-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 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 359.48, ALogP 4.98, HBA 5, HBD 1, PSA 63.59, QED 0.7
Compound (SMILES): COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC
InChIKey: TUOZJWZCVIRDKO-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 492.62, ALogP 2.81, HBA 9, HBD 1, PSA 75.22, QED 0.51
Compound (SMILES): C[C@@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CCC[C@H]3C(N)=O)ccc2S1(=O)=O
InChIKey: VPLGRZIDUCEKGH-MZBJOSPHSA-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 > 67525 nM (pChEMBL 4.171000003814697)
Descriptors: MW 535.67, ALogP 3.87, HBA 6, HBD 1, PSA 102.17, QED 0.47
Compound (SMILES): O=C1CCCC2=C1C(c1n[nH]cc1Cl)NC(Nc1nc3ccccc3o1)=N2
InChIKey: ORBGGGFENULXFO-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 2906.3 nM (pChEMBL 5.539999961853027)
Descriptors: MW 382.81, ALogP 3.32, HBA 7, HBD 3, PSA 108.2, QED 0.63
Compound (SMILES): COc1ccc(CN2[C@H](CO)[C@H]3c4ccccc4NC[C@H]32)cc1
InChIKey: UXXSKSIMPYZVFE-QRVBRYPASA-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 = 11210 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.4, ALogP 2.45, HBA 4, HBD 2, PSA 44.73, QED 0.91
Compound (SMILES): COc1cccc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)n1
InChIKey: RNUJIKYQMQYIEV-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 441.44, ALogP 3.54, HBA 6, HBD 1, PSA 83.77, QED 0.44
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
InChIKey: YEVHELZKHHPYFG-SQHAQQRYSA-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  4320 nM (pChEMBL 5.364999771118164)
Descriptors: MW 433.55, ALogP 4.89, HBA 4, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): COc1cc(OC)cc(N2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)c1
InChIKey: CMKJKNOYSWLVPU-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 386.52, ALogP 3.23, HBA 5, HBD 1, PSA 49.86, QED 0.81
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc3c(c2)OCCO3)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: DHFYOKSFSFVCLE-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  12543 nM (pChEMBL 4.9019999504089355)
Descriptors: MW 509.52, ALogP 4.66, HBA 8, HBD 1, PSA 104.82, QED 0.35
Compound (SMILES): Nc1cc(N)cc(C(=O)c2ccccc2)c1
InChIKey: HUCYRCXEUARBKY-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 a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 212.25, ALogP 2.08, HBA 3, HBD 2, PSA 69.11, QED 0.59
Compound (SMILES): c1ccc2c(-c3ccc4nncn4c3)cncc2c1
InChIKey: BMZZFOUWJMGDQC-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  79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 246.27, ALogP 2.94, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): CCCCC[C@@H](C)N1C[C@H](COCc2ccccc2)Oc2cc(N3CCC[C@@H]3CO)ccc2S1(=O)=O
InChIKey: RKYZJKLNTURKTQ-DNRSQYFGSA-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): CCc1nc2c(OCc3ccc(Cl)cc3)cccn2c1N(C=O)Cc1ccc(OC)cc1
InChIKey: MPGRSWVCKCECHY-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  8010 nM (pChEMBL 5.0960001945495605)
Descriptors: MW 449.94, ALogP 5.3, HBA 5, HBD 0, PSA 56.07, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C2Cc3c(-c4cccc(F)c4)ccnc3O2)cc1
InChIKey: YFUZWAFHPVKVGC-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 391.4, ALogP 3.79, HBA 4, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): O=C(N[C@@H]1CC[C@H](CCn2cc(-c3cccnc3)nn2)O[C@@H]1CO)c1ccccc1F
InChIKey: USSZBVMKFITLQI-OZOXKJRCSA-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  6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 425.46, ALogP 2.21, HBA 7, HBD 2, PSA 102.16, QED 0.6
Compound (SMILES): CC1(C)Oc2cc3oc(C(=O)O)cc(=O)c3cc2-c2ccccc21
InChIKey: AYXKVDRDWWQQTD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 > 370.27 nM (pChEMBL 6.431000232696533)
Descriptors: MW 322.32, ALogP 3.79, HBA 4, HBD 1, PSA 76.74, QED 0.74
Compound (SMILES): Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1
InChIKey: QDMXVKKPYBGIAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 490.57, ALogP 4.67, HBA 9, HBD 1, PSA 93.88, QED 0.37
Compound (SMILES): CC1OC(c2ccccc2)OC2COC(c3ccccc3)OC12
InChIKey: KNJHGAIWASQHSB-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 312.37, ALogP 3.6, HBA 4, HBD 0, PSA 36.92, QED 0.85
Compound (SMILES): CC(C)OC(=O)C(=O)/C=C(\Nc1ccc(O)cc1)c1ccccc1
InChIKey: IRODDMKJKSADTG-ATVHPVEESA-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  42640 nM (pChEMBL 4.369999885559082)
Descriptors: MW 325.36, ALogP 3.37, HBA 5, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CSc1ccc(CN2C(=O)C(F)(F)Oc3c(C(C)=O)cccc32)cc1
InChIKey: NKVWQGIWGCXDNK-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  9190 nM (pChEMBL 5.0370001792907715)
Descriptors: MW 363.39, ALogP 4.13, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3nc(NCCCN(C)C)n(C)c(=O)c3s2)cc1OC
InChIKey: KPBUEYYXPMFKKK-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  11540 nM (pChEMBL 4.938000202178955)
Descriptors: MW 402.52, ALogP 3.04, HBA 8, HBD 1, PSA 68.62, QED 0.58
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4nccn4c3)CC2)c1
InChIKey: VUCLMZUURJYABZ-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 366.49, ALogP 2.87, HBA 5, HBD 1, PSA 48.7, QED 0.7
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIKey: SRFVVMRHYFJDPF-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  49745 nM (pChEMBL 4.302999973297119)
Descriptors: MW 419.52, ALogP 4.58, HBA 4, HBD 0, PSA 55.84, QED 0.68
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIKey: HBYYHTMFRLFKDG-RDGATRHJSA-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  19946 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.94, ALogP 5.23, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F
InChIKey: MRHMXTIRULDPKA-FBNDAJROSA-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  12580 nM (pChEMBL 4.900000095367432)
Descriptors: MW 509.51, ALogP 3.31, HBA 6, HBD 3, PSA 109.78, QED 0.45
Compound (SMILES): CCc1c(C)nc(N2CCN(c3ccccc3F)CC2)nc1O
InChIKey: DLGLIIKOLUNDGF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 316.38, ALogP 2.52, HBA 5, HBD 1, PSA 52.49, QED 0.94
Compound (SMILES): CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1
InChIKey: LCZNFVPWBVKYCJ-IXKJSCDLSA-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  1880 nM (pChEMBL 5.72599983215332)
Descriptors: MW 446.33, ALogP 2.27, HBA 5, HBD 3, PSA 100.13, QED 0.66
Compound (SMILES): O=C(Cc1ccccc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21
InChIKey: ARPOMSMERXNOMB-MOXGXCLJSA-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  3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 401.3, ALogP 3.37, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): CC(=O)NCCc1ccc(C(=O)COC(=O)c2cccs2)cc1
InChIKey: PEPWHLVFVRUDCD-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91098 nM (pChEMBL 4.039999961853027)
Descriptors: MW 331.39, ALogP 2.47, HBA 5, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1
InChIKey: GSQXGAXXHHRXFW-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  5630 nM (pChEMBL 5.249000072479248)
Descriptors: MW 477.54, ALogP 5.16, HBA 5, HBD 0, PSA 53.74, QED 0.36
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIKey: LZRMYYQDLQFCEK-BUACAMDTSA-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 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 728.81, ALogP 7.01, HBA 8, HBD 3, PSA 121.83, QED 0.23
Compound (SMILES): CNc1cccc(-c2ccc(N3CCN(C)CC3)nc2)n1
InChIKey: JGPSYJOBZFFPSE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 2179 nM (pChEMBL 5.659999847412109)
Descriptors: MW 283.38, ALogP 1.94, HBA 5, HBD 1, PSA 44.29, QED 0.93
Compound (SMILES): CCC[C@H]1CN(Cc2cccnc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1
InChIKey: ZTZQJSHNMZMNTG-QFBILLFUSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  8414 nM (pChEMBL 5.074999809265137)
Descriptors: MW 430.35, ALogP 4.25, HBA 3, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)c1cc(Cc2ccccc2)sc1N
InChIKey: MSQZEXRLDYUIGY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 assessed as reduction in conversion of linoleic acid to 13(S)-HpODE incubated for 10 mins followed by linoleic acid addition by UV-absorbance analysis
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 346.46, ALogP 4.94, HBA 3, HBD 2, PSA 58.88, QED 0.51
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-WPYKKVEZSA-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  4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 514.55, ALogP 3, HBA 6, HBD 3, PSA 118.23, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCn2cc(-c3cccnc3)nn2)O[C@H]1CO
InChIKey: IYNBDOOKZCJAQL-JUXOCIIHSA-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  2590 nM (pChEMBL 5.586999893188477)
Descriptors: MW 452.52, ALogP 2.47, HBA 8, HBD 3, PSA 123.42, QED 0.48
Compound (SMILES): CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1C(=O)Cc1cccnc1
InChIKey: QKWALBLWJCBAQD-KZKYLIHBSA-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  16980 nM (pChEMBL 4.769999980926514)
Descriptors: MW 490.54, ALogP 1.92, HBA 6, HBD 2, PSA 104.53, QED 0.55
Compound (SMILES): COc1cc(C(=O)c2cc3c(cc2C)OCO3)cc(OC)c1OC
InChIKey: BEUWRYNNEKNVFK-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 > 67510 nM (pChEMBL 4.171000003814697)
Descriptors: MW 330.34, ALogP 2.98, HBA 6, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): C(=C/c1ccc2nncn2c1)\c1ccccc1
InChIKey: CIJNYVJFHDTRLO-VOTSOKGWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 221.26, ALogP 2.9, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): Cc1cc(N2CCN(C(C(=O)NC3CCCC3)c3ccc(-c4ccccc4)cc3)CC2)c2ccccc2n1
InChIKey: NQPUPOVUVGQHQG-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  6490 nM (pChEMBL 5.188000202178955)
Descriptors: MW 504.68, ALogP 6.13, HBA 4, HBD 1, PSA 48.47, QED 0.34
Compound (SMILES): O=C(NC1CC1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
InChIKey: FCVPTSOUJSWVEW-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 377.49, ALogP 4.98, HBA 5, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CCCCC[C@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O
InChIKey: JWQCWWBNCKQWMW-TUSQITKMSA-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 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 502.68, ALogP 4.19, HBA 6, HBD 1, PSA 79.31, QED 0.49
Compound (SMILES): c1ccc(-c2ccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1
InChIKey: QNRODODTMXCRKU-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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 415.5, ALogP 5.88, HBA 5, HBD 1, PSA 63.59, QED 0.38
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-NIAOJTHTSA-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 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 617.55, ALogP 6.06, HBA 5, HBD 3, PSA 94.14, QED 0.29
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(F)c2)cn2c(-c3ccc(S(C)(=O)=O)cc3)cnc12
InChIKey: DELFLPGJXRBLKO-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  5752 nM (pChEMBL 5.239999771118164)
Descriptors: MW 423.47, ALogP 4.17, HBA 5, HBD 1, PSA 80.54, QED 0.53
Compound (SMILES): Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
InChIKey: YQEAZHSPJCEZGR-VBHSOAQHSA-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 545.46, ALogP 2.99, HBA 7, HBD 2, PSA 125.21, QED 0.59
Compound (SMILES): C#CCN(C[C@H]1[C@H](OC(=O)Nc2cccs2)[C@H](OC(=O)Nc2cccs2)C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1
InChIKey: LOSQDKXYESZWLQ-JIWVNYOOSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  19900 nM (pChEMBL 4.701000213623047)
Descriptors: MW 732.86, ALogP 5.8, HBA 10, HBD 2, PSA 151.42, QED 0.15
Compound (SMILES): Cc1ccn2c(S)nnc2c1
InChIKey: UEUWVMQKRGUHIQ-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  19430 nM (pChEMBL 4.711999893188477)
Descriptors: MW 165.22, ALogP 1.33, HBA 4, HBD 1, PSA 30.19, QED 0.6
Compound (SMILES): COCCNc1nc(NCc2ccc(C)cc2C)c2sccc2n1
InChIKey: ZCTHZZFXNQZAFO-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  13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 342.47, ALogP 3.98, HBA 6, HBD 2, PSA 59.07, QED 0.64
Compound (SMILES): FC(F)(F)c1cnc(N2CCN(C(=S)Nc3cc(Cl)ccn3)CC2)c(Cl)c1
InChIKey: NWPJMHWUQPITHE-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 436.29, ALogP 4.32, HBA 4, HBD 1, PSA 44.29, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1.O=S(=O)(O)O
InChIKey: KCVMIXJAQFWIHD-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  81140 nM (pChEMBL 4.091000080108643)
Descriptors: MW 444.53, ALogP 3.67, HBA 7, HBD 1, PSA 86.33, QED 0.5
Compound (SMILES): COc1cc(OC)cc(-c2c(Sc3ccccc3)c3cc(-c4ccc(OC)c(OC)c4)ccc3n2C)c1
InChIKey: XFCAZBGFMLWCFD-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  12307 nM (pChEMBL 4.909999847412109)
Descriptors: MW 511.64, ALogP 7.7, HBA 6, HBD 0, PSA 41.85, QED 0.21
Compound (SMILES): Cc1csc(N2N=C(c3ccccc3)CC2c2ccccc2)n1
InChIKey: IGNNWJOXMQCTKH-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 319.43, ALogP 4.81, HBA 4, HBD 0, PSA 28.49, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCCC2)cc1
InChIKey: YOBHFTNQRBHFKD-JWGURIENSA-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  1470 nM (pChEMBL 5.833000183105469)
Descriptors: MW 496.59, ALogP 2.7, HBA 6, HBD 1, PSA 100.95, QED 0.51
Compound (SMILES): Cc1ccnc(NC(=S)N2CCc3cc(C(F)(F)F)ccc3C2)c1
InChIKey: FHWZXFUJQRVROH-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 351.4, ALogP 4.16, HBA 2, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): CCCCCCCCN1C(=O)[C@H](CC(=O)NCCc2ccccc2OC)C[C@@]2(C(=O)OC)CCCCC=C12
InChIKey: BSDKQUAJTWZZCI-NJHZRGNWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 9433 nM (pChEMBL 5.03000020980835)
Descriptors: MW 526.72, ALogP 5.57, HBA 5, HBD 1, PSA 84.94, QED 0.25
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: KPIASEIOCUARJB-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 318.38, ALogP 4.64, HBA 4, HBD 0, PSA 37.97, QED 0.7
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIKey: AGWAEWJPKFNDHK-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 425.44, ALogP 3.84, HBA 5, HBD 1, PSA 74.54, QED 0.46
Compound (SMILES): O=C(Nc1c(-c2ccc(Cl)cc2)n[nH]c1O)c1ccc(Br)cc1
InChIKey: IDILLEBJDTZATL-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 a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 392.64, ALogP 4.45, HBA 3, HBD 3, PSA 78.01, QED 0.62
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1OC
InChIKey: XGBFTJIDMRDJBZ-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 358.44, ALogP 5.06, HBA 4, HBD 0, PSA 34.06, QED 0.64
Compound (SMILES): Cc1nc2cc(-c3ccc(Br)cc3)nn2c(N2CCN(C(=O)c3ccoc3)CC2)c1C
InChIKey: JOSXMXVNFIZDFR-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 = 0.02166 nM (pChEMBL 10.65999984741211)
Descriptors: MW 480.37, ALogP 4.33, HBA 6, HBD 0, PSA 66.88, QED 0.44
Compound (SMILES): N#CCCN1CCN(CCC#N)c2ccccc21
InChIKey: WYMJLMZYLJBEJG-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  16100 nM (pChEMBL 4.793000221252441)
Descriptors: MW 240.31, ALogP 2.14, HBA 4, HBD 0, PSA 54.06, QED 0.81
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cc(C(F)(F)F)nc4ccc(C(F)(F)F)cc34)CC2)c1
InChIKey: BNDBWSREIIFTBN-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 513.51, ALogP 5.8, HBA 4, HBD 1, PSA 44.29, QED 0.35
Compound (SMILES): CC1(CSc2ccccc2)CC(=O)N1
InChIKey: HWNBODVECSTPNY-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29859 nM (pChEMBL 4.525000095367432)
Descriptors: MW 207.3, ALogP 2.06, HBA 2, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): CC(C)CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: WDZSWTMVECINSR-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against histamine H3 receptor from synaptosomes of rat cerebral cortex
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 225.29, ALogP 1.72, HBA 3, HBD 2, PSA 67.01, QED 0.72