lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=NNC1=NC(C)(C)Cc2ccccc21
InChIKey: UOTOTPWWIZZLIP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 229.33, ALogP 2.75, HBA 3, HBD 1, PSA 36.75, QED 0.58
Compound (SMILES): Nc1ccccc1SCC(=O)Nc1nccs1
InChIKey: GCTASGGFLNJOKN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.36, ALogP 2.46, HBA 5, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): COc1cccc(CNC(=O)Cn2nc(C)n3c(cc4cc(C)ccc43)c2=O)c1OC
InChIKey: PJGLRLNLIOEIOX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.47, ALogP 2.6, HBA 7, HBD 1, PSA 86.86, QED 0.52
Compound (SMILES): COc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccccc3)c(O)nc2cc1OC
InChIKey: YYOMHAIEOIFJAS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 444.49, ALogP 4.59, HBA 6, HBD 2, PSA 96.81, QED 0.43
Compound (SMILES): CCc1nc(O)c2oc3ccccc3c2n1
InChIKey: MKBGYAFFDQAUNU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 214.22, ALogP 2.64, HBA 4, HBD 1, PSA 59.15, QED 0.68
Compound (SMILES): O=C(CC(c1cccs1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIKey: QWDFOVGGIOSCRM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.46, ALogP 4.68, HBA 4, HBD 0, PSA 51.21, QED 0.59
Compound (SMILES): Cc1c(CNC(=O)C2CC2)c(-n2cccc2)n(Cc2ccccc2)c1C
InChIKey: PRRNEDKGHSMLLI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.46, ALogP 3.97, HBA 3, HBD 1, PSA 38.96, QED 0.72
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1
InChIKey: HJHXFSXDTWJOQS-RELWKKBWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 508.64, ALogP 4.41, HBA 6, HBD 1, PSA 102.74, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1F)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: GIQDOFMWBDUSPV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.48, ALogP 3.2, HBA 7, HBD 1, PSA 97.03, QED 0.49
Compound (SMILES): O=C(N/C(=C/c1ccccc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: UHJKDPMDPUKDMX-NBVRZTHBSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7550 nM (pChEMBL 5.122000217437744)
Descriptors: MW 381.39, ALogP 2.22, HBA 5, HBD 1, PSA 101.78, QED 0.49
Compound (SMILES): Cc1ccc(O)c(CC(C)C)n1
InChIKey: KYQZLPBEJRNTSO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 165.24, ALogP 2.29, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Br)cc1
InChIKey: KEULKJXAPRCMET-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.41, ALogP 4.19, HBA 7, HBD 1, PSA 76.88, QED 0.28
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N=C(S)NC(NC(=O)Cc1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl
InChIKey: PLTHSMADOFBPON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 551.84, ALogP 4.18, HBA 7, HBD 3, PSA 124.32, QED 0.08
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIKey: VCJJYHITHOZQBE-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.42, ALogP 4.73, HBA 3, HBD 0, PSA 50.52, QED 0.52
Compound (SMILES): OC(COc1ccc(Cl)cc1)CSc1ccccn1
InChIKey: CYLUJDUHSYTCKP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.79, ALogP 3.27, HBA 4, HBD 1, PSA 42.35, QED 0.83
Compound (SMILES): O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1N1CCCC1
InChIKey: ZYPUKWCDAMBIET-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6242 nM (pChEMBL 5.210000038146973)
Descriptors: MW 365.26, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1ccc(CSc2nnnn2C)cc1
InChIKey: AZVPFDQJBPONJY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 220.3, ALogP 1.81, HBA 5, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NCCCCc1ccccc1
InChIKey: MPMMFFTWGMJFSQ-UHFFFAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 352.26, ALogP 4.51, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C(O)c1ccc2nc3c(nc2c1)-c1ccccc1C3=O
InChIKey: SBMPOUOCMITYEA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.25, ALogP 2.54, HBA 4, HBD 1, PSA 80.15, QED 0.58
Compound (SMILES): COc1ccccc1C1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCN1CCOCC1
InChIKey: KXDPRRUQPKKLGD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.55, ALogP 2.68, HBA 8, HBD 1, PSA 92.2, QED 0.64
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)c1=O
InChIKey: HZWZIBNKURRLAH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 451.54, ALogP 3.56, HBA 6, HBD 1, PSA 57.94, QED 0.6
Compound (SMILES): CN(C)c1nc(Cl)cc(N2CCOCC2)n1
InChIKey: RXXUOUWOIFWJST-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 242.71, ALogP 1.03, HBA 5, HBD 0, PSA 41.49, QED 0.73
Compound (SMILES): CCc1nc(S)c(C#N)c(-c2ccccc2)c1C(=O)OC
InChIKey: IFKFPGMKZWAKND-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.37, ALogP 3.26, HBA 5, HBD 1, PSA 62.98, QED 0.7
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: QQXLIUIMNLAKPS-WOJGMQOQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.44, ALogP 3.3, HBA 5, HBD 0, PSA 59.6, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2cccc(C)c2)cc1
InChIKey: WBZMDFUWSGUNDY-XSFVSMFZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.41, ALogP 4.31, HBA 3, HBD 2, PSA 71.34, QED 0.67
Compound (SMILES): CCOc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12
InChIKey: VYLAZODFNCTAOZ-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 280.32, ALogP 4.17, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2ccc(Br)cc2)c(OC)cc1NC(=O)c1ccccc1
InChIKey: ZTWSTIIDCNTCQU-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 455.31, ALogP 4.97, HBA 4, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): CCc1nn(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2cc3occc3n12
InChIKey: LPGAALSKSJAAPV-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.49, ALogP 1.88, HBA 9, HBD 0, PSA 94.45, QED 0.45
Compound (SMILES): COc1ccccc1/C=C(/C(=O)OCC(=O)NCc1ccccc1)c1ccccc1
InChIKey: RJLAPSOVENGNIF-CJLVFECKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.46, ALogP 4.1, HBA 4, HBD 1, PSA 64.63, QED 0.35
Compound (SMILES): CCN1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(Cl)c23)CC1
InChIKey: LOKBWJUDLYQLNN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.86, ALogP 2.18, HBA 5, HBD 2, PSA 77.67, QED 0.78
Compound (SMILES): C1=C(CCNc2ncnc3c2cnn3-c2ccccc2)CCCC1
InChIKey: JWIWASBOBFIAPX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 319.41, ALogP 4.12, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Cc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1
InChIKey: YZKYVGFCFQWCDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.53, ALogP 2.74, HBA 9, HBD 0, PSA 91.36, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)CC1
InChIKey: BVTVPTLYZJICLE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 504.61, ALogP 1.87, HBA 7, HBD 0, PSA 109.23, QED 0.63
Compound (SMILES): CC1CCCCN1Cc1cccnc1.O=C(O)C(=O)O
InChIKey: RVBDHARVIQDADJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 190.29, ALogP 2.46, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)cc1
InChIKey: IFKILYWTXHDJSC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 472.55, ALogP 2.87, HBA 9, HBD 2, PSA 130.32, QED 0.4
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccc3c(c2)OCCO3)C1
InChIKey: MHHOZDFMCQJKMX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.49, ALogP 1.84, HBA 6, HBD 2, PSA 113.62, QED 0.78
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIKey: SVGYYIAECRSSDG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.79, ALogP 3.61, HBA 1, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(=O)oc4ccc(C)cc4c3s1)CC2
InChIKey: QBSSNIZJAVVWPO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.53, ALogP 5.09, HBA 6, HBD 0, PSA 68.98, QED 0.41
Compound (SMILES): COc1ccc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)c1
InChIKey: DIBJHQYMNIPBOP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.34, ALogP 3.23, HBA 5, HBD 2, PSA 76.6, QED 0.77
Compound (SMILES): CC1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)CC1
InChIKey: KTWGQSWVCWQAGU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.42, ALogP 1.61, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): C=CCn1c(SCCOC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: JTDMOBQXHYURMN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.35, ALogP 0.35, HBA 7, HBD 1, PSA 81.91, QED 0.47
Compound (SMILES): COC(=O)c1ccc(NC(CC(C)C)C(=O)OC)c([N+](=O)[O-])c1
InChIKey: ZVFPPJFNLGIZBO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.33, ALogP 2.38, HBA 7, HBD 1, PSA 107.77, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1
InChIKey: LOHBIHVWAMZMCB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 474.56, ALogP 2.6, HBA 4, HBD 1, PSA 90.03, QED 0.74
Compound (SMILES): O=c1c(CN2CCN(c3cccc(Cl)c3)CC2)coc2c(Cl)cc(Cl)cc12
InChIKey: HCRRWWGPDRINHI-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.73, ALogP 5.08, HBA 4, HBD 0, PSA 36.69, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1
InChIKey: DCBMPWOHVUQSQT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.51, ALogP 3.64, HBA 5, HBD 1, PSA 96.69, QED 0.52
Compound (SMILES): COc1ccc(C(=O)c2ccc(OC)c(Br)c2)cc1Br
InChIKey: MFPLDJKNBZRCBS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.07, ALogP 4.46, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCc4ccccc43)c3ccccc23)cc1
InChIKey: SACYANIVAVEYTE-CCEZHUSRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.56, ALogP 5.27, HBA 4, HBD 1, PSA 45.47, QED 0.32
Compound (SMILES): N#Cc1ccc(Sc2nc3ccccc3[nH]2)cc1C#N
InChIKey: UYUPRLAVMWQEKR-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  2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 276.32, ALogP 3.46, HBA 4, HBD 1, PSA 76.26, QED 0.78
Compound (SMILES): CC(C)NC(=O)c1ccccc1NC(=O)Cc1ccc(Br)cc1
InChIKey: FUEDAQQFJXCSMM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.27, ALogP 3.77, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C=C(C(=O)NCc1cc(Br)ccc1OC)CO2
InChIKey: FYJCGTLYBYEWGU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.26, ALogP 3.56, HBA 4, HBD 1, PSA 56.79, QED 0.83
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCCN(C(=O)C5CCCCC5)C4)nc32)c1
InChIKey: BPELOIYCNAWXDY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.57, ALogP 3.88, HBA 7, HBD 1, PSA 97.03, QED 0.65
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCCO3)C1=O
InChIKey: QXEYRKSMSVSGRK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.45, ALogP 2.2, HBA 5, HBD 1, PSA 88.18, QED 0.77
Compound (SMILES): c1cncc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)c1
InChIKey: VQFWMSDKWNVPPM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.36, ALogP 3.6, HBA 4, HBD 0, PSA 51.81, QED 0.84
Compound (SMILES): COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1
InChIKey: WFDWCXUCHPFPAX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 386.38, ALogP 3.25, HBA 7, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CCC(C)c1ccccc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: VZYWUWNFQDULOJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.41, ALogP 4.6, HBA 2, HBD 2, PSA 61.96, QED 0.79
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2nnc(-c3ccccc3)o2)c1C
InChIKey: GUUPVMQMWBAVRD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.35, ALogP 3.24, HBA 6, HBD 1, PSA 98.08, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(NCCc2ccccn2)c([N+](=O)[O-])c1
InChIKey: NSXMHXGWRQYQMK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.36, ALogP 2.05, HBA 6, HBD 1, PSA 102.2, QED 0.65
Compound (SMILES): O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccnc1
InChIKey: IRNQRRHGJPIZGE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.51, ALogP 3.61, HBA 6, HBD 1, PSA 64.74, QED 0.49
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc([N+](=O)[O-])cc3)c12
InChIKey: XKMWYIMATZNWHS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection confirmation (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.41, ALogP 2.94, HBA 10, HBD 0, PSA 112.52, QED 0.31
Compound (SMILES): CC1(c2ccccc2)CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(O)ccc43)c3cccc1c32
InChIKey: KHRFTABMPUFAOC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.54, ALogP 4.6, HBA 5, HBD 2, PSA 99.58, QED 0.55
Compound (SMILES): O=C1c2ccccc2-c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc21
InChIKey: ATUORTCNLKBLMD-IRXDYDNUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.39, ALogP 3.73, HBA 3, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): O=S(=O)(NCc1ccco1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: PRQXVDBRQXJWOD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.48, ALogP 1.93, HBA 5, HBD 1, PSA 96.69, QED 0.82
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccn1)c1cccs1
InChIKey: UICFILLDXKYFOK-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 2.44, HBA 7, HBD 1, PSA 82.97, QED 0.7
Compound (SMILES): O=C(Oc1ccc(-c2nnco2)cc1)c1ccco1
InChIKey: OMQJLFZBYKPLOB-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 256.22, ALogP 2.55, HBA 6, HBD 0, PSA 78.36, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccccc1)C(=O)OC(C)(C)C
InChIKey: JZUWMWNDAZWNFZ-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.48, ALogP 3.15, HBA 5, HBD 3, PSA 113.18, QED 0.62
Compound (SMILES): O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1
InChIKey: JDAKJOKHVHDECZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 1699.18 nM (pChEMBL 5.769999980926514)
Descriptors: MW 315.42, ALogP 3.37, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): C=CCn1c(N)c(C(=O)OC(C)CC)c2nc3ccccc3nc21
InChIKey: YVQOVDQHEODGTH-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 3.31, HBA 6, HBD 1, PSA 83.03, QED 0.57
Compound (SMILES): Cc1cccn2c(=O)c(C(=O)NC(C)c3ccccc3)c(O)nc12
InChIKey: VAWPOTPBNGEDFQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.35, ALogP 2.2, HBA 5, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2-c2c[nH]nc21
InChIKey: JIWOOKVVUNWVMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 31040 nM (pChEMBL 4.507999897003174)
Descriptors: MW 268.27, ALogP 2.81, HBA 4, HBD 1, PSA 68.12, QED 0.64
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(Cl)c1)N2
InChIKey: FRLVTHSQQRTALA-LZCXECNNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.02, ALogP 6.28, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccccc3C)c(C)cc21
InChIKey: WCRQIQPTWOLLQK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.48, ALogP 3.26, HBA 5, HBD 1, PSA 73.1, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2ncccn2)c(Cl)c1)c1ccc(Cl)cc1
InChIKey: NKCBAGNSBDJKEU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.26, ALogP 4.38, HBA 5, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): C=CCOc1cccc(NC(=O)c2ccccc2SC)c1
InChIKey: WHEYCZNTPQPSAS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.4, ALogP 4.23, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: FQXHNDPJAXTFLP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.88, ALogP 3.21, HBA 6, HBD 3, PSA 122.6, QED 0.33
Compound (SMILES): O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccc(Br)o1
InChIKey: VIEBTCUOVVPUNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.23, ALogP 5.01, HBA 5, HBD 1, PSA 81.16, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(C)n2nc(C)n3c(cc4sccc43)c2=O)CC1
InChIKey: IKLIEKWYIDBECS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.49, ALogP 1.88, HBA 8, HBD 0, PSA 89.15, QED 0.65
Compound (SMILES): CCCn1c(=O)n(-c2ccccc2Cl)c(=O)c2sc3ccccc3c21
InChIKey: NDINUYXLTZMGHJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.86, ALogP 4.43, HBA 5, HBD 0, PSA 44, QED 0.54
Compound (SMILES): CCn1cnc2c1c(=O)n(CC(=O)N1CCc3ccccc31)c(=O)n2Cc1ccccc1
InChIKey: AMZSZBLNKGFIEY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.48, ALogP 2.02, HBA 7, HBD 0, PSA 82.13, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(-c2nc(N)nc(N)n2)c(O)c(C(C)(C)C)c1
InChIKey: WSCMWXKEFWLVPT-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.42, ALogP 3, HBA 6, HBD 3, PSA 110.94, QED 0.75
Compound (SMILES): Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: KJNKBQOVFWNSBZ-HEHNFIMWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 532.56, ALogP 4.14, HBA 9, HBD 1, PSA 123.42, QED 0.26
Compound (SMILES): Cc1ccc(OP(=O)(NCc2ccccc2)Oc2ccc(C)cc2)cc1
InChIKey: PLLYGIBAVIZRLW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.39, ALogP 5.66, HBA 3, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)NCc2ccccc2)cc1
InChIKey: RIBGXFKCPSZORC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.38, ALogP 2.09, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NC(C)(C)C)CC2)cc1
InChIKey: ABZASAJMRYSAOL-ZHACJKMWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.59, ALogP 3.78, HBA 5, HBD 1, PSA 92.51, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccnn2C)cc1OC
InChIKey: MLNZRMPMOWUNBG-FNORWQNLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.44, ALogP 0.79, HBA 7, HBD 3, PSA 106.51, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(NCc2nnsc2Cl)cc1
InChIKey: UIAKCYNWQKSPKN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.7, ALogP 3.82, HBA 4, HBD 1, PSA 37.81, QED 0.93
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)s1
InChIKey: LDOWTNDSURIZNL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.59, ALogP 4.06, HBA 8, HBD 1, PSA 85.59, QED 0.39