lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)c(-n2cc(-c3ccccc3)nn2)s1
InChIKey: ZBEGUWVJHMOTRQ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 21112 nM (pChEMBL 4.670000076293945)
Descriptors: MW 467.62, ALogP 5.24, HBA 9, HBD 2, PSA 97.62, QED 0.4
Compound (SMILES): c1ccc(C2=NN(c3ccccc3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: OMXGMDCWDJHQIA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type 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 342.4, ALogP 4.77, HBA 4, HBD 0, PSA 34.06, QED 0.69
Compound (SMILES): O=C1/C(=N\c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21
InChIKey: FMAQLVCKRZNGOZ-JVCXMKTPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): CCCCCNC(=O)C(c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: LJYHCNLGGYSLIW-UHFFFAOYSA-N
Target: 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  970 nM (pChEMBL 6.013000011444092)
Descriptors: MW 433.48, ALogP 4.69, HBA 5, HBD 1, PSA 77.13, QED 0.41
Compound (SMILES): Cc1nc2cc(-c3cccc(Cl)c3)nn2c(N2CCN(C(=O)c3ccoc3)CC2)c1C
InChIKey: VHEWVVQPTQYZOH-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 = 0.01797 nM (pChEMBL 10.75)
Descriptors: MW 435.92, ALogP 4.22, HBA 6, HBD 0, PSA 66.88, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)c1cccnc1
InChIKey: AAXDVORIQTTZBB-BQGAEBSMSA-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  10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 499.57, ALogP 3.3, HBA 6, HBD 2, PSA 100.99, QED 0.56
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccccc3)N(CC3CCCCCC3)C(=O)C2=O)C1=O
InChIKey: JLSJUMNEMKZMNU-GTKRZRNESA-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 733.95, ALogP 4.59, HBA 6, HBD 2, PSA 113.5, QED 0.2
Compound (SMILES): CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)cc21
InChIKey: BIODSXHMBFPXRU-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 492, ALogP 2.8, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3ccc(Br)cc3)cc2n1
InChIKey: WRZGGOBACYCWQL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  2080 nM (pChEMBL 5.682000160217285)
Descriptors: MW 466.34, ALogP 4.02, HBA 6, HBD 0, PSA 66.88, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)cc1
InChIKey: SKLXOVZCZWTTRY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of 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 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 395.51, ALogP 5.51, HBA 5, HBD 1, PSA 63.59, QED 0.48
Compound (SMILES): O=C(c1cccc(F)c1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21
InChIKey: RHJILHMKDZKQLE-FGCOXFRFSA-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  185 nM (pChEMBL 6.732999801635742)
Descriptors: MW 420.46, ALogP 4.62, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: DWBBIMOOPOSMMP-PCFSMJPMSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 617.55, ALogP 6.06, HBA 5, HBD 3, PSA 94.14, QED 0.29
Compound (SMILES): O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCc1ccccc1Cl
InChIKey: MSVWQKLXHWOPPZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. 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 = 9239 nM (pChEMBL 5.03000020980835)
Descriptors: MW 431.9, ALogP 3.19, HBA 6, HBD 2, PSA 85.35, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)N1CCCCCC1
InChIKey: ZHCSIBLDPZYQBH-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.53, ALogP 1.83, HBA 5, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: HOIGTZQLSILTKW-UHFFFAOYSA-N
Target: 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  1816 nM (pChEMBL 5.741000175476074)
Descriptors: MW 431.49, ALogP 4.17, HBA 6, HBD 1, PSA 86.36, QED 0.51
Compound (SMILES): O=C(c1ccco1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(Cl)cc4)nn23)CC1
InChIKey: VTBYPTCFFQTIDA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 483.96, ALogP 5.27, HBA 6, HBD 0, PSA 66.88, QED 0.35
Compound (SMILES): CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O.NC(CO)(CO)CO
InChIKey: IYGXEHDCSOYNKY-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 > 123.23 nM (pChEMBL 6.908999919891357)
Descriptors: MW 354.49, ALogP 3.04, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): Fc1ccccc1C1CC(c2ccccc2)=NN1c1ccccc1
InChIKey: GWLVGNAEQKIXIC-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 316.38, ALogP 5.18, HBA 2, HBD 0, PSA 15.6, QED 0.65
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: DEMCBGNJFOTASI-IKDMDFKBSA-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 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 638.59, ALogP 5.21, HBA 6, HBD 2, PSA 99.18, QED 0.33
Compound (SMILES): Cc1cc(C)nc(N/C(=N/C#N)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: LZLHEMAQFWRXBZ-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 402.42, ALogP 3.79, HBA 4, HBD 1, PSA 67.55, QED 0.47
Compound (SMILES): COc1ccc(OC)c2c1C(=O)CC2C
InChIKey: SUEAWVWSLMANOD-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 = 2232 nM (pChEMBL 5.650000095367432)
Descriptors: MW 206.24, ALogP 2.39, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)C(c2ccc(OC)cc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: AFWYPFVOZWTPKH-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  7701 nM (pChEMBL 5.11299991607666)
Descriptors: MW 481.51, ALogP 4.9, HBA 7, HBD 1, PSA 95.59, QED 0.36
Compound (SMILES): CNc1nc(NC)c2c[nH]nc2n1
InChIKey: XUFVGWGOCUEKDA-UHFFFAOYSA-N
Target: 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  9160 nM (pChEMBL 5.038000106811523)
Descriptors: MW 178.2, ALogP 0.44, HBA 5, HBD 3, PSA 78.52, QED 0.62
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1
InChIKey: QZPLLFLASMBPIH-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 405.91, ALogP 3.78, HBA 5, HBD 1, PSA 74.54, QED 0.47
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1cccc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: HMLXFSOYCKESBN-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  2398 nM (pChEMBL 5.619999885559082)
Descriptors: MW 499.57, ALogP 6.65, HBA 5, HBD 1, PSA 77.13, QED 0.29
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3ccccc3)cnc12
InChIKey: XIKQFBWZKGJMDP-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  24100 nM (pChEMBL 4.618000030517578)
Descriptors: MW 425.54, ALogP 4.38, HBA 5, HBD 1, PSA 52.88, QED 0.53
Compound (SMILES): COc1cc(C=C2CN(C)C(=O)C2=O)ccc1O
InChIKey: IRSSPCVUYLQFJE-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  19550 nM (pChEMBL 4.709000110626221)
Descriptors: MW 247.25, ALogP 0.83, HBA 4, HBD 1, PSA 66.84, QED 0.62
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(N4CCCC4)nn3)CC2)c1
InChIKey: YCMHXOBDJSFXLR-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.55, ALogP 2.61, HBA 6, HBD 1, PSA 60.42, QED 0.79
Compound (SMILES): Cc1ccccc1-c1c[nH]c(C(O)c2cc(Cl)cc(Cl)c2)n1
InChIKey: WERWTOVBVAURKY-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. 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  8469 nM (pChEMBL 5.072000026702881)
Descriptors: MW 333.22, ALogP 4.77, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): COc1cccc(-c2cc3nc(-c4ccco4)cc(N4CCN(C(C)=O)CC4)n3n2)c1
InChIKey: DTKKCMOZVGYPIG-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 = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.47, ALogP 3.33, HBA 7, HBD 0, PSA 76.11, QED 0.51
Compound (SMILES): COc1ccc(-c2cc3nc(C)c(C)c(N4CCN(C(C)=O)CC4)n3n2)cc1
InChIKey: RIMRLKVBNPECFY-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 = 0.6234 nM (pChEMBL 9.210000038146973)
Descriptors: MW 379.46, ALogP 2.69, HBA 6, HBD 0, PSA 62.97, QED 0.7
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: DIADXCMMNWBETB-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  816.58 nM (pChEMBL 6.0879998207092285)
Descriptors: MW 427.5, ALogP 4.69, HBA 5, HBD 1, PSA 77.13, QED 0.5
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3nccc(C(F)(F)F)n3)CC2)c1
InChIKey: TVJGXHWAAUWSEW-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 396.44, ALogP 3.03, HBA 5, HBD 1, PSA 57.18, QED 0.78
Compound (SMILES): COCCNc1nc(Oc2cncc(Cl)c2)c2sccc2n1
InChIKey: DPYYBSWDHJHMLK-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  29200 nM (pChEMBL 4.534999847412109)
Descriptors: MW 336.8, ALogP 3.59, HBA 7, HBD 1, PSA 69.16, QED 0.69
Compound (SMILES): CN(Cc1cccc2ncccc12)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1
InChIKey: ZXJRKXZZAQUKKN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD-1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 486.58, ALogP 5.13, HBA 6, HBD 0, PSA 76.8, QED 0.34
Compound (SMILES): COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2
InChIKey: KVZXBZFOGICHMM-VOTSOKGWSA-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  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 498.89, ALogP 4.26, HBA 5, HBD 1, PSA 77.1, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1
InChIKey: OULIBHROKCSRNC-VUHNXCBZSA-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  10660 nM (pChEMBL 4.9720001220703125)
Descriptors: MW 474.52, ALogP 2.43, HBA 7, HBD 3, PSA 122.67, QED 0.48
Compound (SMILES): COC(=O)N/N=C(\C)c1ccccc1Br
InChIKey: JGDOBPSYXCEEIZ-KPKJPENVSA-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 > 91097 nM (pChEMBL 4.039999961853027)
Descriptors: MW 271.11, ALogP 2.53, HBA 3, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: GBBNXTIYVNUIFC-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  8025 nM (pChEMBL 5.0960001945495605)
Descriptors: MW 402.45, ALogP 3.56, HBA 6, HBD 1, PSA 90.02, QED 0.56
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc([S+](C)(=O)[O-])cc3F)CC2)c1
InChIKey: NIHJVNNUUBJSCV-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 422.55, ALogP 2.98, HBA 5, HBD 1, PSA 71.53, QED 0.6
Compound (SMILES): CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O
InChIKey: CUETXFMONOSVJA-KLQYNRQASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: PDSP Secondary Binding target: ADRA1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 1.34, HBA 2, HBD 3, PSA 70.91, QED 0.74
Compound (SMILES): CCC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(F)c3)ccc1N(C)[C@H]2CO
InChIKey: SFMKYQRQRSGMSM-XJABCFGWSA-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  5530 nM (pChEMBL 5.256999969482422)
Descriptors: MW 368.45, ALogP 3.6, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccc(OC)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: PLYHFABNTMPZFJ-NTTZRKEYSA-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  2080 nM (pChEMBL 5.682000160217285)
Descriptors: MW 517.65, ALogP 3.66, HBA 6, HBD 2, PSA 108.41, QED 0.58
Compound (SMILES): O=C(NCc1cc(Cl)cc(Cl)c1)c1csc(COCCO)n1
InChIKey: XBBFABDVYRUNBH-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. 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  12190 nM (pChEMBL 4.914000034332275)
Descriptors: MW 361.25, ALogP 2.89, HBA 5, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): CN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1)C(=O)c1ccc(F)cc1
InChIKey: VWMYDVMZMRKXLX-XPWALMASSA-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 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.49, ALogP 3.58, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccco4)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)cc1
InChIKey: ASKXYXIEUOPGGF-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 = 0.02676 nM (pChEMBL 10.569999694824219)
Descriptors: MW 453.5, ALogP 4.52, HBA 7, HBD 0, PSA 80.02, QED 0.4
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(N4CCN(C(=O)c5cccnc5)CC4)n3n2)cc1
InChIKey: JPLXCDBAUDKKQW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  10660 nM (pChEMBL 4.9720001220703125)
Descriptors: MW 428.5, ALogP 3.07, HBA 7, HBD 0, PSA 75.86, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccco4)cc(N4CCN(Cc5ccoc5)CC4)n3n2)cc1
InChIKey: DJLHRZNYEFTLQE-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 = 14.11 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.52, ALogP 4.88, HBA 7, HBD 0, PSA 62.95, QED 0.39
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3cccc(F)c3)nc3cc(-c4ccccc4)nn23)CC1
InChIKey: YGKQMTWKQJRGHO-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 = 0.01057 nM (pChEMBL 10.979999542236328)
Descriptors: MW 467.5, ALogP 4.76, HBA 6, HBD 0, PSA 66.88, QED 0.38
Compound (SMILES): CC(C)O.COC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN3CCCC3C1)c1ccccc1CC2.Cl.O
InChIKey: MKFUFKXCHIWVTB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.57, ALogP 3.8, HBA 5, HBD 1, PSA 65.12, QED 0.77
Compound (SMILES): O=C(c1cccc(F)c1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21
InChIKey: RHJILHMKDZKQLE-AGILITTLSA-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  222 nM (pChEMBL 6.6539998054504395)
Descriptors: MW 420.46, ALogP 4.62, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CCCCCCCCN1C(=O)[C@H](CC(=O)NCCCN2CCCC2=O)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12
InChIKey: SZTCPJVYAWJJSM-WVXBCFDCSA-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 531.74, ALogP 4.58, HBA 5, HBD 1, PSA 96.02, QED 0.26
Compound (SMILES): CC1(C)C2CCC(CN=C(N)CSS(=O)(=O)O)C1C2
InChIKey: VOOABHIKMGRJFC-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  65270 nM (pChEMBL 4.184999942779541)
Descriptors: MW 306.45, ALogP 1.95, HBA 4, HBD 2, PSA 92.75, QED 0.35
Compound (SMILES): O=C(c1ccc(C[S+]([O-])c2ccccc2Cl)o1)N1CCN(C2CCCCC2)CC1
InChIKey: ZLKDSMFIRQUVST-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 > 67539 nM (pChEMBL 4.170000076293945)
Descriptors: MW 434.99, ALogP 4.33, HBA 4, HBD 0, PSA 59.75, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)s1)c1ccc(O)cc1
InChIKey: FDBQXWVXOKTNBU-GZTJUZNOSA-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  23540 nM (pChEMBL 4.627999782562256)
Descriptors: MW 331.4, ALogP 2.05, HBA 6, HBD 2, PSA 74.16, QED 0.66
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(C(=S)Nc3ccccn3)CC2)cc1
InChIKey: IKRJJQPVPCXXRO-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 366.41, ALogP 3.62, HBA 3, HBD 1, PSA 31.4, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)C(c2ccccc2)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1
InChIKey: UPILGPMBXICULR-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  12776 nM (pChEMBL 4.894000053405762)
Descriptors: MW 451.48, ALogP 4.89, HBA 6, HBD 1, PSA 86.36, QED 0.4
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ncccc3C(F)(F)F)CC2)c1
InChIKey: KVKZHHDRJAZSNA-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 395.45, ALogP 3.63, HBA 4, HBD 1, PSA 44.29, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)Cc3ccc(Br)cc3)c2)cc1
InChIKey: YIIDCRGVDLYACC-PQRBOASESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.36, ALogP 4.77, HBA 5, HBD 1, PSA 76.99, QED 0.16
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)C[C@@H]2C)c1
InChIKey: RKRFZLRZYOFOKN-AWEZNQCLSA-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 394.47, ALogP 4.32, HBA 3, HBD 1, PSA 31.4, QED 0.77
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccccc3C#N)CC2)c1
InChIKey: RPYOXAJXVLACDW-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 351.48, ALogP 3.09, HBA 4, HBD 1, PSA 55.19, QED 0.84
Compound (SMILES): COC(=O)[C@@]12C[C@@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2
InChIKey: VAJSQJMOCPWEPG-JIYROHSKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. 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 = 6931 nM (pChEMBL 5.159999847412109)
Descriptors: MW 562.66, ALogP 4.38, HBA 7, HBD 1, PSA 103.4, QED 0.45
Compound (SMILES): COc1ccc(Cc2c(-c3ccc(OC)c(OC)c3)nc3c(C)cc(Br)cn23)c(C)c1
InChIKey: PYAMCZGQUSWCBA-UHFFFAOYSA-N
Target: 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  14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 481.39, ALogP 6, HBA 5, HBD 0, PSA 44.99, QED 0.34
Compound (SMILES): COc1cccc(-c2cc3nc(C)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)c1
InChIKey: RPOIKMOCRAQGQV-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 = 0.01686 nM (pChEMBL 10.770000457763672)
Descriptors: MW 417.47, ALogP 3.27, HBA 7, HBD 0, PSA 76.11, QED 0.51
Compound (SMILES): Clc1ccc(-c2nc(CSc3ccccn3)cs2)cc1
InChIKey: NFXZREXZNQNYSX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 318.85, ALogP 5.15, HBA 4, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Oc2ccccc2)c1)C1Cc2c(-c3ccc4c(c3)OCO4)ccnc2O1
InChIKey: MSVYZRKXGYGAMX-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 452.47, ALogP 5.21, HBA 6, HBD 1, PSA 78.91, QED 0.45
Compound (SMILES): CN(C)c1ccc2nc(NC(=S)N3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2c1
InChIKey: ZZIPJAVVNIRVTA-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 465.57, ALogP 4.9, HBA 5, HBD 1, PSA 34.64, QED 0.55
Compound (SMILES): CCCCCNC(=O)C(C1CC1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: MCZHSIJVGPJFGG-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  6107 nM (pChEMBL 5.214000225067139)
Descriptors: MW 379.46, ALogP 3.91, HBA 5, HBD 1, PSA 77.13, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc3nc(C)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)cc1
InChIKey: VLSPFPDHVSOEQD-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 = 0.06117 nM (pChEMBL 10.210000038146973)
Descriptors: MW 402.46, ALogP 2.96, HBA 7, HBD 0, PSA 79.77, QED 0.52
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cncc4ccccc34)CC2)c1
InChIKey: QGYYYXLTUXTGML-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 377.52, ALogP 3.77, HBA 4, HBD 1, PSA 44.29, QED 0.69