lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: QAHZEFJEHFDTMG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 462.47, ALogP 3.94, HBA 6, HBD 0, PSA 71.58, QED 0.59
Compound (SMILES): C#CCOc1ccc2c(C)cc(=O)oc2c1
InChIKey: NTNZDKLXIBVSQQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 214.22, ALogP 2.11, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): O=C(Nc1cc(-c2ccc(F)c(F)c2)no1)c1ccccc1F
InChIKey: OUHWSTOBPOPYTI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.25, ALogP 4.01, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: MPSIHTHUEGTEIM-WIOPSUGQSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 421.54, ALogP 5.16, HBA 4, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2cccnc2)C1=O
InChIKey: TXSKTJXLPVVKOR-LFIBNONCSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 69164 nM (pChEMBL 4.159999847412109)
Descriptors: MW 399.5, ALogP 3.32, HBA 6, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCC(=O)N3CCOCC3)C2=O)c1
InChIKey: YCCVVHWQOQMUJW-NTCAYCPXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.5, ALogP 2.15, HBA 6, HBD 0, PSA 59.08, QED 0.57
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)Nc3ccccc3F)CC2)cc1
InChIKey: LZVLPEOPUPABRE-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 355.46, ALogP 4.17, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CCN(CC)C(=O)C1CCCN(Cc2ccc(OC)c(C)c2C)C1
InChIKey: FKHYCKSMEFPWDG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.49, ALogP 3.39, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc21
InChIKey: MJWGXNQBRLRQBQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.47, ALogP 2.68, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CSCc2ccc(F)cc2)cc1
InChIKey: FTEJBKCWQOTSRK-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 444.58, ALogP 6.02, HBA 2, HBD 1, PSA 36.1, QED 0.41
Compound (SMILES): COc1ccc(OC)c(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c1
InChIKey: YKHGYABGIGXSLB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 368.39, ALogP 2.74, HBA 4, HBD 3, PSA 100.65, QED 0.6
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1noc2ccc(C)cc12
InChIKey: FJQYKYKPGUJVBZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 341.32, ALogP 3.23, HBA 6, HBD 1, PSA 107.5, QED 0.56
Compound (SMILES): CCC(C)NC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3ccc(NC(C)=O)cc3)c2c1N
InChIKey: CMVADEVKRBVJFL-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 543.69, ALogP 6.21, HBA 6, HBD 4, PSA 126.21, QED 0.22
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)c2ccccc12
InChIKey: QXYRIPUQNRZDJN-VOTSOKGWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.32, ALogP 4.41, HBA 2, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: AQTPXNJUJBRNJD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 520.53, ALogP 4.65, HBA 5, HBD 1, PSA 84.94, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccccc1)N(Cc1ccco1)C(=O)c1csnn1
InChIKey: YRNJEKOHMXWRBF-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 398.49, ALogP 3.43, HBA 6, HBD 1, PSA 88.33, QED 0.69
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)c4cccs4)ccc3o2)cc1)c1cccs1
InChIKey: JFJUHFWMQXVBGE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 445.53, ALogP 6.12, HBA 6, HBD 2, PSA 84.23, QED 0.34
Compound (SMILES): O=C1CC(SCCO)C(=O)N1c1ccccc1
InChIKey: PQVCXEXYFGTUCC-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 251.31, ALogP 1.04, HBA 4, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CCC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1
InChIKey: YOFKCUFHLCKNMV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 3.29, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Cc1cc(=O)oc2cc(Nc3ccccc3)ccc12
InChIKey: OCAIEUHJBCIECP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.28, ALogP 3.85, HBA 3, HBD 1, PSA 42.24, QED 0.7
Compound (SMILES): COc1ccc(CNc2ncnc3cc(Cl)ccc23)cc1
InChIKey: PVLOMXHKKBSQTP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.76, ALogP 3.9, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)C(Cc1nc3ccccc3c(=O)n1-c1ccc(Br)cc1)C(=O)N2
InChIKey: QQDLMQPBTHECHZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.33, ALogP 4.74, HBA 4, HBD 1, PSA 63.99, QED 0.48
Compound (SMILES): O=C(c1cc2ncc(Br)cn2n1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: JYMATOLOUZWCRG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.22, ALogP 1.68, HBA 6, HBD 0, PSA 83.95, QED 0.65
Compound (SMILES): Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1
InChIKey: AJLQTTHRUONBGH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 494.56, ALogP 4.13, HBA 7, HBD 1, PSA 106.15, QED 0.35
Compound (SMILES): CN(C)CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccccc1
InChIKey: JDRLXUYWTQUQSW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.4, ALogP 2.9, HBA 4, HBD 0, PSA 53.76, QED 0.73
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCc4ccccc43)c(C)o2)c1
InChIKey: IGWGWNCLXYPQTH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  868.55 nM (pChEMBL 6.060999870300293)
Descriptors: MW 454.55, ALogP 3.77, HBA 6, HBD 1, PSA 98.5, QED 0.58
Compound (SMILES): CCC(C)c1ccc(C2C3=C(O)c4ccccc4C3=Nc3nc(N)nc(O)c32)cc1
InChIKey: PJPSDOLCUOOKLE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.47, ALogP 4.83, HBA 6, HBD 3, PSA 104.62, QED 0.59
Compound (SMILES): FC(F)(F)Oc1ccc(NC(S)=NCc2ccccc2)cc1
InChIKey: LSPKTCDNEYNTJW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.34, ALogP 4.48, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): CC(C)CN(CCCNC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O)CC(C)C
InChIKey: YTWHBQFDWUUBLN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.58, ALogP 3.01, HBA 6, HBD 1, PSA 72.16, QED 0.51
Compound (SMILES): Cc1c(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)c(=O)n(-c2ccccc2)n1C
InChIKey: AVYFASKSATVCEF-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 571.36, ALogP 5.23, HBA 7, HBD 1, PSA 86.22, QED 0.32
Compound (SMILES): CC(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl
InChIKey: QKXKUIAPPYXYNS-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 372.73, ALogP 3.8, HBA 5, HBD 1, PSA 72.43, QED 0.76
Compound (SMILES): Cc1ccccc1-n1nnnc1SC(C)C(=O)NC1CCCc2ccccc21
InChIKey: QNNKILNEUWZAFN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.52, ALogP 3.65, HBA 6, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1
InChIKey: WFOCABUUDTWFHI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.77, ALogP 2.71, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): CCOCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O
InChIKey: DLZQKROHBZQIEC-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 463.6, ALogP 2.65, HBA 6, HBD 1, PSA 97.71, QED 0.58
Compound (SMILES): Cc1ccc2onc(CC(=O)N3CCN(c4cccc(C)c4C)CC3)c2c1
InChIKey: UNQJJJREDROXJW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.46, ALogP 3.64, HBA 4, HBD 0, PSA 49.58, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)c1
InChIKey: UDSWMAVZAZOILF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9580 nM (pChEMBL 5.019000053405762)
Descriptors: MW 475.59, ALogP 2.95, HBA 6, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): CCCOc1ccc2cc(-c3ccccn3)c(=O)oc2c1
InChIKey: PAZIHTHAUMFBEB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.31, ALogP 3.64, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)C)cc1
InChIKey: WBKTWLBGICMJFU-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 357.5, ALogP 2.19, HBA 4, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nc2cccnc21
InChIKey: WLDFMBXILKIDBL-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 283.36, ALogP 2.94, HBA 5, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): Cn1ncc(Cl)c1C(=O)NCc1ccco1
InChIKey: UMMQXFXVEYXMSL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 239.66, ALogP 1.6, HBA 4, HBD 1, PSA 60.06, QED 0.89
Compound (SMILES): COc1ccc(N(Cc2cc3cc(OC)ccc3nc2O)C(=O)c2cccc(Cl)c2)cc1
InChIKey: FNRLGYSZDIIQIW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.91, ALogP 5.46, HBA 5, HBD 1, PSA 71.89, QED 0.42
Compound (SMILES): COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cc(C)cc(C)c3)c2=O)OCO4)cc1
InChIKey: NWWPGFWPUQHHBG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.54, ALogP 4.61, HBA 7, HBD 2, PSA 90.82, QED 0.4
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCOCC2)cc1C
InChIKey: NTCYCBGYXHAPMR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.45, ALogP 3.63, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): NNC(=O)c1ccc(Cn2cc(Br)c(N)n2)cc1
InChIKey: HDUULMLYSVOZAQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.16, ALogP 0.88, HBA 5, HBD 3, PSA 98.96, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: QNOJLKGLAQYUCR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.26, ALogP 3.8, HBA 3, HBD 0, PSA 51.21, QED 0.76
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)CC1
InChIKey: LAFOPMHWWXTMBE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.94, ALogP 2.77, HBA 7, HBD 1, PSA 97.56, QED 0.63
Compound (SMILES): CC1CCCN(c2ncnc3c2cnn3-c2ccc(F)cc2)C1
InChIKey: GPJWZRNZSUFHOY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.36, ALogP 3.19, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CN1C(=O)C(=CNc2ccc(N3CCOCC3)cc2)C(=O)N(C)C1=S
InChIKey: RYDVUNTWEJOXJJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.44, ALogP 1.03, HBA 6, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C\NN1CCCCC1
InChIKey: DTCQCEUEOSVEMT-QINSGFPZSA-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 360.39, ALogP 1.32, HBA 5, HBD 2, PSA 81.75, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sccc2C(=O)NN(C)C)cc1
InChIKey: BTYZVZIJHQEAMH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.57, ALogP 3.32, HBA 6, HBD 3, PSA 107.61, QED 0.47
Compound (SMILES): CC(C)Cc1nc2[nH]nc(N)c2c2c1CCC2
InChIKey: YBCQZRZPQCTREM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 230.31, ALogP 2.23, HBA 3, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): COc1ccc2c(C=O)c[nH]c2c1
InChIKey: JTEFJNIWWXTBMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 175.19, ALogP 1.99, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2csnn2)cc1
InChIKey: PWTRGIODBDUYKU-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 261.35, ALogP 3.19, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2
InChIKey: NPXFXKSFRQGRNO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.45, ALogP 3.85, HBA 4, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C1
InChIKey: UQFWGXFEIQDSSJ-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 423.47, ALogP 2.37, HBA 5, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)CC1CC2CCC1C2
InChIKey: DFNMBVSOMLSDNW-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 318.39, ALogP 3.05, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Cc1c(NC(=S)NC(=O)c2cc3ccccc3o2)cccc1C(=O)O
InChIKey: GWHOFAGGZDASIY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.39, ALogP 3.57, HBA 4, HBD 3, PSA 91.57, QED 0.62
Compound (SMILES): CC(C(=O)N1CCc2ccccc21)N1CCN(c2ccccn2)CC1
InChIKey: WLGJNOJRFULNDH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.44, ALogP 2.18, HBA 4, HBD 0, PSA 39.68, QED 0.86
Compound (SMILES): Cc1cc2nc(C3CCN(CC4COc5ccccc5O4)CC3)[nH]c2cc1C
InChIKey: AFVPSEWUXQUXPL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 4.2, HBA 4, HBD 1, PSA 50.38, QED 0.74
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCCC2
InChIKey: NDLUYNBMLNNIRV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.28, ALogP 2.6, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): CCCc1cc(C(N)=S)ccn1
InChIKey: VRDIULHPQTYCLN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 180.28, ALogP 1.67, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccs4)c3)nc2c1
InChIKey: KTYMZUAOGFCNAV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 396.9, ALogP 6.59, HBA 4, HBD 1, PSA 55.13, QED 0.42
Compound (SMILES): O=C(CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21)NCc1ccco1
InChIKey: NRQVVVSFGCSTQQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.3, ALogP 4.09, HBA 4, HBD 1, PSA 74.91, QED 0.65
Compound (SMILES): C=CCN(CC=C)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: ZGXCULSRUGPOMX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.44, ALogP 3.83, HBA 3, HBD 1, PSA 28.4, QED 0.64
Compound (SMILES): Cc1cc(C(F)(F)F)nc(S(C)(=O)=O)n1
InChIKey: WJWGFBJKNPGBQS-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.21, ALogP 1.21, HBA 4, HBD 0, PSA 59.92, QED 0.69
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)s2)cc1
InChIKey: AMECUNIKBFNRDL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 503.68, ALogP 4.5, HBA 8, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N2CCc3c(Cl)cccc3C2)no1
InChIKey: QZPBFIYYITVILJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.91, ALogP 4.83, HBA 5, HBD 0, PSA 55.57, QED 0.56
Compound (SMILES): COCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: JJVPIHQGHKAEOC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.53, ALogP 2.23, HBA 4, HBD 2, PSA 84.5, QED 0.64
Compound (SMILES): CCOc1cccc(=O)c2c(C)n(Cc3ccco3)c(C)c12
InChIKey: ISHXVLZPDPGYPV-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.35, ALogP 3.66, HBA 4, HBD 0, PSA 44.37, QED 0.74
Compound (SMILES): COc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC
InChIKey: FGLWCBSGEYDKHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 3.97, HBA 6, HBD 1, PSA 65.38, QED 0.72
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(-c4cc(C(=O)O)c5cc(Cl)ccc5n4)cc3)cc2)nc2ccc(Cl)cc12
InChIKey: ZEOPXPXWHJXKQU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 565.41, ALogP 8.49, HBA 4, HBD 2, PSA 100.38, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1
InChIKey: GBKJFUVFRQCRIH-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 407.58, ALogP 3.84, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: DNCZUUJMPFAZIO-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 477.55, ALogP 4.36, HBA 8, HBD 2, PSA 123.17, QED 0.38
Compound (SMILES): NC(=O)CC1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccccc1
InChIKey: CDKIYZKBQJHDGX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.42, ALogP 1.21, HBA 4, HBD 2, PSA 95.74, QED 0.77
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)NC(C)CC)c(O)c3c2)cc1
InChIKey: LBCKGKHGGGKUBU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.53, ALogP 3.67, HBA 6, HBD 3, PSA 117.62, QED 0.49
Compound (SMILES): CC1(C)Cc2cccc(C(=O)NCc3ccco3)c2O1
InChIKey: RJOALAAJAFNSIT-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 271.32, ALogP 2.92, HBA 3, HBD 1, PSA 51.47, QED 0.93
Compound (SMILES): COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: MPYJARCIIGQKFJ-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 373.79, ALogP 2.32, HBA 5, HBD 1, PSA 83.91, QED 0.64
Compound (SMILES): O=C(C[N+]12CCN(CC1)CC2)NCCc1ccc(Cl)cc1Cl.[Cl-]
InChIKey: FGFOAMWUCBRTOD-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 343.28, ALogP 1.8, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CN(C)c1nccc(Nc2ccccc2)c1C#N
InChIKey: CXYPCDAMGYSEGZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.29, ALogP 2.76, HBA 4, HBD 1, PSA 51.95, QED 0.89
Compound (SMILES): CCC(C(=O)O)n1nnc(-c2ccc(-c3ccc(OC)cc3)cc2)n1
InChIKey: JRNADSIBOUZAKH-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 338.37, ALogP 3.05, HBA 6, HBD 1, PSA 90.13, QED 0.74
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc2ncnn12
InChIKey: NRCLELLRAKOLNL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.21, ALogP 2.81, HBA 4, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): CN1/C(=C\C=C(C#N)C#N)C(C)(C)c2ccccc21
InChIKey: QLAVCESZOIGIIB-DHDCSXOGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.32, ALogP 3.27, HBA 3, HBD 0, PSA 50.82, QED 0.72
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: QJMRRVUJLMDPSV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.46, ALogP 1.38, HBA 8, HBD 0, PSA 92.01, QED 0.59
Compound (SMILES): COC(=O)c1ccc(NC(=O)COc2ccc(C3C(C#N)=C(N)Oc4c3ccc3ccccc43)cc2OC)cc1
InChIKey: SJDBXMDIPYRDSW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 535.56, ALogP 4.87, HBA 8, HBD 2, PSA 132.9, QED 0.32
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCCCCC1
InChIKey: ZYAAQWLCLWECLV-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 236.29, ALogP 3.23, HBA 1, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1cccnc1
InChIKey: QUJFOVNCHIYEMM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.29, ALogP 2.67, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CCCCCC(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1
InChIKey: URINUDSVUWHSHX-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 335.47, ALogP 2.92, HBA 4, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: UBJUTGHXCSZJEN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.34, ALogP 2.61, HBA 6, HBD 1, PSA 94.84, QED 0.52
Compound (SMILES): COc1ccc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C#N)cc2c1
InChIKey: RBLHHCSNPJTWTO-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 436.51, ALogP 3.7, HBA 6, HBD 0, PSA 69.46, QED 0.57