lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2csc(NC(=O)COC(=O)c3ccco3)n2)cc1
InChIKey: FPMDVJWANASOQN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.38, ALogP 3.21, HBA 7, HBD 1, PSA 90.66, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2cccnc2NCCc2ccccc2)cc1
InChIKey: JKISRGBCRDYCGT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.42, ALogP 4, HBA 4, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc2c(s1)CCCC2
InChIKey: SFJKZOXUHRJAIO-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 283.35, ALogP 3.8, HBA 4, HBD 0, PSA 43.1, QED 0.64
Compound (SMILES): COC(=O)CNC(=O)CSc1nc(N)cc(O)n1
InChIKey: JTAYZHXRQYAJSU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.29, ALogP -0.85, HBA 8, HBD 3, PSA 127.43, QED 0.36
Compound (SMILES): O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)NC1CCCCC1
InChIKey: ZGVHFCVPRBKNGX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 3.05, HBA 7, HBD 1, PSA 86.48, QED 0.8
Compound (SMILES): CCN(Cc1ccccc1)C(=O)COC(=O)c1[nH]nc2ccccc12
InChIKey: GVLXVMIPAPKXRT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 2.77, HBA 4, HBD 1, PSA 75.29, QED 0.7
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIKey: FGOXEPZAFHIOER-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 449.92, ALogP 4.41, HBA 6, HBD 1, PSA 81.06, QED 0.27
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N1CCCC1
InChIKey: FPKQJHZVAVRUQD-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 320.21, ALogP 2.24, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1nnc(Cc2ccc(Cl)cc2)o1
InChIKey: SZGSUDJBWBTZNU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.85, ALogP 4.06, HBA 4, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(CN2C(=O)CSC2=O)cc1
InChIKey: IRWUUOQPWVXZTQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.36, ALogP 3.18, HBA 3, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): Cc1oc(-c2cccs2)nc1CN1CCC(c2ccccc2)CC1
InChIKey: KGTKAAICEVXRNW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.48, ALogP 5.09, HBA 4, HBD 0, PSA 29.27, QED 0.66
Compound (SMILES): COc1cccc(CNCCSc2nnnn2C)c1.Cl
InChIKey: ULRDMYXZBZYYRW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.37, ALogP 1.1, HBA 7, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): CCOCCn1ccc2c(OCC(=O)Nc3cc(C)cc(C)c3)cccc2c1=O
InChIKey: KIYFIUHFAQVRRJ-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 394.47, ALogP 3.67, HBA 5, HBD 1, PSA 69.56, QED 0.59
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1nc(NCc2ccco2)ncc1Cl
InChIKey: RSWLXAQVZZZCHA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.81, ALogP 4.13, HBA 6, HBD 1, PSA 72.43, QED 0.54
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccc1N1CCCC1
InChIKey: HASWXPLKOTWWLU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 348.37, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Cc1ccc(C(C)C)c(OCCN(C)C)c1.O=C(O)C(=O)O
InChIKey: ZZRHRQRIWVTCAK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.34, ALogP 3.06, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1ccc(CNc2oc(-c3ccc(COc4ccc(OC)cc4)o3)nc2C#N)cc1
InChIKey: MKQGGNRWUFBIIL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.45, ALogP 5.01, HBA 8, HBD 1, PSA 102.68, QED 0.39
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(Cn3nnc4ccccc43)c2)cc1
InChIKey: MUYCIHWCPCOYRE-NTUHNPAUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.45, ALogP 4.39, HBA 6, HBD 0, PSA 66.24, QED 0.34
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)c1
InChIKey: MJQQBOXPZXZXCU-ZROIWOOFSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.45, ALogP 3.08, HBA 5, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): CCCc1nc2ccccc2n2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c12
InChIKey: BTKQLGJSOJYCJI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.47, ALogP 3.66, HBA 6, HBD 0, PSA 61.3, QED 0.47
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCCCN2CCCC2=O)C1
InChIKey: XXSVGJLZKRTMFB-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: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.99, ALogP 3.64, HBA 5, HBD 1, PSA 78.68, QED 0.61
Compound (SMILES): CCCc1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: RMABTTKRJLXAMO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.44, ALogP 1.67, HBA 8, HBD 0, PSA 82.67, QED 0.51
Compound (SMILES): CCOC(=O)Cn1nnc(-c2ccc(OCC(C)C)cc2)n1
InChIKey: GAZGIPCDICMYGM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.35, ALogP 1.94, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)C2CCC2)CC1
InChIKey: CWWQYGPZYGOMEV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 530.09, ALogP 4.14, HBA 4, HBD 1, PSA 86.79, QED 0.61
Compound (SMILES): O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(F)cc1
InChIKey: YIGYFDAHCNYMIX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 317.1, ALogP 2.5, HBA 5, HBD 0, PSA 61.19, QED 0.82
Compound (SMILES): CCN(CC)c1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIKey: KGIIMKHUFSKYML-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 317.41, ALogP 3.25, HBA 4, HBD 2, PSA 57.51, QED 0.83
Compound (SMILES): CC(c1ccco1)N(C(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)c1ccccn1
InChIKey: NLQVQAITVCMXKF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.54, ALogP 6.16, HBA 3, HBD 0, PSA 46.34, QED 0.63
Compound (SMILES): C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-SSDOTTSWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): CCOC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1N
InChIKey: BHRRMQFTXXTXSY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.33, ALogP 2.46, HBA 6, HBD 1, PSA 82.51, QED 0.75
Compound (SMILES): CCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(C)c(C)c2)CC1
InChIKey: AGVNPZWPUAUQOI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.95, ALogP 3.87, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)C(Cl)Cl)sc1C(=O)N(C)C
InChIKey: KOHMILAYNCXYHB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.18, ALogP 1.9, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(Cl)cn2)N1Cc1ccccc1
InChIKey: WQMOQUADXZKYHF-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 349.82, ALogP 4.5, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)cc1
InChIKey: CGGVDUHETWFBQQ-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.53, ALogP 4.19, HBA 8, HBD 1, PSA 102.66, QED 0.43
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1
InChIKey: YAQQQBAJVYIBMA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.53, ALogP 2.67, HBA 5, HBD 2, PSA 104.81, QED 0.76
Compound (SMILES): CC1CCCC(C)N1C(=C(Cl)Cl)C(=C1SCCS1)[N+](=O)[O-]
InChIKey: UAOUERAQQHOOTB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.34, ALogP 4.82, HBA 5, HBD 0, PSA 46.38, QED 0.53
Compound (SMILES): COc1ccc2oc(=N)c(C(=O)Nc3cccc(C)c3C)cc2c1
InChIKey: XDAVMTSDKUXLCA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.36, ALogP 3.79, HBA 4, HBD 2, PSA 75.32, QED 0.77
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C(F)(F)F)nc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: SXFIPQDYUQKXMT-ARROIKNCSA-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 660.69, ALogP 5.23, HBA 7, HBD 0, PSA 93.97, QED 0.24
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccccc2)ns1
InChIKey: CYNWBJIDJFQIFE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(O)COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1
InChIKey: XETSFKHENDYPEL-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 430.42, ALogP 3.2, HBA 5, HBD 2, PSA 113.01, QED 0.56
Compound (SMILES): Cc1ccc(OC(C)C(=O)N2CCCc3ccccc32)cc1
InChIKey: AREJFPFDSNICFM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.38, ALogP 3.74, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2nc(O)c3ccccc3n2)cc1
InChIKey: IJWQZPJVSBDCPK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 321.38, ALogP 3.99, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3C3c4ccccc4C=CN32)cc1
InChIKey: LYIVDCCDLKARIB-NPZNXQLHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 471.56, ALogP 3.98, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): O=C1N=C(Nc2ccccn2)SC1Cc1ccccc1Cl
InChIKey: MGMLJWRFAOCMIV-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 317.8, ALogP 3.39, HBA 4, HBD 1, PSA 54.35, QED 0.94
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CC(C)N5C(C)=O)CC3)CC2)cc1
InChIKey: FHKPRWLPNNWZSL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 552.7, ALogP 2.94, HBA 6, HBD 0, PSA 98.31, QED 0.53
Compound (SMILES): Nc1cccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)c1
InChIKey: RRVMMIGOODBROK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 313.36, ALogP 4.04, HBA 3, HBD 2, PSA 71.77, QED 0.44
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc3oc(=O)c4ncn(C)c4c3c2)cc(OC)c1
InChIKey: YYTDHYNPWFPZRG-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.43, ALogP 2.5, HBA 8, HBD 1, PSA 112.66, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccccc2)c([As](=O)(O)O)c1
InChIKey: CCGNSPSMYWVAMG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.14
Compound (SMILES): CC(CNC(=O)CCCn1c(=O)c2cccn2c2ccc(F)cc21)c1ccccc1
InChIKey: PXZBNBKBVOJKAQ-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.47, ALogP 4.09, HBA 4, HBD 1, PSA 55.51, QED 0.5
Compound (SMILES): COc1cc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)ccc1O
InChIKey: YXRSVQGMZRIIJG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 479.61, ALogP 3.66, HBA 10, HBD 1, PSA 92.43, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)(C)C
InChIKey: ASZAIMWKUMRMNW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.44, ALogP 4.58, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(C)c2c1NC(c1ccc(N(C)C)cc1)NC2=O
InChIKey: QUANLPDNWDCGIB-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. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.45, ALogP 3.15, HBA 6, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): N#C/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccccc1F
InChIKey: NMWQBTXPBYTSEQ-QBFSEMIESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.4, ALogP 5.51, HBA 4, HBD 1, PSA 65.61, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1N=C(N)Nc1nc(C)cc(C)n1
InChIKey: PKPRNQDECQXHQO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 305.77, ALogP 2.81, HBA 4, HBD 2, PSA 85.42, QED 0.67
Compound (SMILES): Cc1cc(Nc2ccc(F)c(F)c2)nc(-c2ccccc2O)n1
InChIKey: OTVFFAMHFLIPFE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.31, ALogP 4.18, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(F)cc1F
InChIKey: OJYUVSVTPXJWSF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.36, ALogP 4.1, HBA 2, HBD 3, PSA 70.23, QED 0.61
Compound (SMILES): Cc1ccc2[nH]c3c(NCCCN4CCCC4=O)ncnc3c2c1
InChIKey: OOVANMUGXMIRNE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.4, ALogP 2.84, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): Cc1nnc(Oc2ccccc2)c2ccccc12
InChIKey: YZAOSZMLNQMDJD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.27, ALogP 3.73, HBA 3, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): Cn1cc(C=C2C(=O)CC(C)(C)CC2=O)c2ccccc21
InChIKey: HUNHYGNWSGIBMW-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: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 281.36, ALogP 3.52, HBA 3, HBD 0, PSA 39.07, QED 0.59
Compound (SMILES): O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: KEEMOSXTVKUBHM-AQTBWJFISA-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  262 nM (pChEMBL 6.581999778747559)
Descriptors: MW 460.28, ALogP 2.99, HBA 5, HBD 1, PSA 101.78, QED 0.42
Compound (SMILES): CC12COC3(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC1CCC32C
InChIKey: KSTMBVIMPFZXMJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.36, ALogP 3.13, HBA 4, HBD 1, PSA 81.47, QED 0.69
Compound (SMILES): Cn1cc(CNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cn1
InChIKey: ZYPOYBGIGVWBFK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.3, ALogP 4.33, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)C(c1ccccc1)c1ccccc1
InChIKey: WXRFWDBLKLHEOQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.01, ALogP 4.82, HBA 4, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Br)n1Cc1ccccc1
InChIKey: QYNZGJLWUKHLGP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.12, ALogP 2.91, HBA 4, HBD 0, PSA 60.96, QED 0.65
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NC(C)Cc2cccc(C)n2)no1
InChIKey: GSSGAESZLMLBNR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.5, ALogP 4.04, HBA 6, HBD 1, PSA 77.25, QED 0.58
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: UBWGKESGQORLBW-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 308.32, ALogP 1.46, HBA 6, HBD 2, PSA 110.28, QED 0.88
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)Nc1cccc(F)c1
InChIKey: UMDHSZZXASPFJD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.27, ALogP 3.3, HBA 3, HBD 2, PSA 66.09, QED 0.76
Compound (SMILES): O=C(Nc1ccncc1NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIKey: OMENASLIJPIDPC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 407.34, ALogP 3.4, HBA 7, HBD 2, PSA 157.37, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1
InChIKey: MCGNVSJANBFANW-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 480.59, ALogP 3.47, HBA 6, HBD 0, PSA 96.61, QED 0.54
Compound (SMILES): OCc1ccc2c(c1)c(-c1ccc3c(c1)OCCO3)c(-c1ccccc1)n2-c1ccccc1
InChIKey: WGJZVPWLMYEXKO-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 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 433.51, ALogP 6.23, HBA 4, HBD 1, PSA 43.62, QED 0.37
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)c1C
InChIKey: XDAVLQZOPXFMKD-VQHVLOKHSA-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 401.42, ALogP 2.96, HBA 7, HBD 2, PSA 114.92, QED 0.4
Compound (SMILES): COC(=O)c1[nH]c2ccc(F)cc2c1NS(=O)(=O)c1ccc(OC)cc1
InChIKey: CVSSWVXMXIIWJV-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 378.38, ALogP 2.9, HBA 5, HBD 2, PSA 97.49, QED 0.67
Compound (SMILES): COC(=O)N1C2CC(=O)O[C@@H]3c4cc5c(cc4[C@]1(C)[C@@]3(Br)c1ccccc12)OCO5
InChIKey: MCAFIJCEWHNKTQ-DZFPOAIYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.29, ALogP 4.05, HBA 6, HBD 0, PSA 74.3, QED 0.43
Compound (SMILES): CN1CCN(c2nc(-c3cccc(C#N)c3)nc3ccccc23)CC1
InChIKey: RJYHBAYFWQBLHK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 329.41, ALogP 2.92, HBA 5, HBD 0, PSA 56.05, QED 0.72
Compound (SMILES): C#CCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C
InChIKey: QQKPNQURTDDIIY-XYOKQWHBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 275.69, ALogP 2.67, HBA 4, HBD 0, PSA 47.89, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2cncnc2NCc2cccs2)c1
InChIKey: COWISLSFIMVIIM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.37, ALogP 3.69, HBA 5, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): Cn1c(SCc2ccccn2)nnc1-c1cnccn1
InChIKey: ZGQBQQJPPBLAES-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.35, ALogP 1.96, HBA 7, HBD 0, PSA 69.38, QED 0.68
Compound (SMILES): c1ccc2c(c1)NC(c1ccncc1)n1c-2nc2ccccc21
InChIKey: PWXQNRDNCFSJAE-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 298.35, ALogP 4.07, HBA 4, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccco1
InChIKey: FONMYXFCXOYTLI-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 378.41, ALogP 3.92, HBA 6, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)CSc2nccn2Cc2ccco2)c1
InChIKey: DNJZJJWVLHNXQI-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 327.41, ALogP 3.56, HBA 5, HBD 1, PSA 60.06, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1
InChIKey: PNENOUKIPPERMY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 242.23, ALogP 0.37, HBA 6, HBD 3, PSA 104.86, QED 0.47
Compound (SMILES): C=CCn1c(=S)[nH]c2nc3c(cc2c1=O)COC(C)(C)C3
InChIKey: YOBFUPULNWITEV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.39, ALogP 2.49, HBA 5, HBD 1, PSA 59.91, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C)o1
InChIKey: LKMBHSDJEPBSHG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.3, ALogP 2.23, HBA 6, HBD 1, PSA 98.48, QED 0.86
Compound (SMILES): C=CC1=C2C=C(C3CC3)N(CCCN(CC)CC)C=C2C(=O)C(C)(OC(=O)c2ccco2)C1=O
InChIKey: ZLWVBAJEICKZRL-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 = 1119.4 nM (pChEMBL 5.949999809265137)
Descriptors: MW 464.56, ALogP 4.05, HBA 7, HBD 0, PSA 80.06, QED 0.38
Compound (SMILES): CC1CCC2(CC1)NC(=O)N(Cc1cccc(C(F)(F)F)c1)C2=O
InChIKey: CXPDTQJAEKNCPU-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 340.35, ALogP 3.71, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1
InChIKey: KDFQCZSWXZUAOF-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 416.54, ALogP 2.74, HBA 4, HBD 0, PSA 66.92, QED 0.65
Compound (SMILES): CCOc1ccccc1CN1CCN(S(=O)(=O)CC)CC1.O=C(O)C(=O)O
InChIKey: RCKUETKEISSRPL-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 312.44, ALogP 1.55, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ncc3c(n2)CCCC3=O)s1
InChIKey: GZLAVLBWDQTQTG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 1.89, HBA 8, HBD 1, PSA 97.73, QED 0.85
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1ccccc1Br
InChIKey: BEZFNUULOGUDFV-FAJYDZGRSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 547.37, ALogP 3.97, HBA 8, HBD 0, PSA 108.17, QED 0.24
Compound (SMILES): O=C(O)c1ccccc1NCc1ccncc1
InChIKey: UPPNJZSFIIFBPQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.25, ALogP 2.39, HBA 3, HBD 2, PSA 62.22, QED 0.84