lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)c1ccccc1OCCCCCOc1ccccc1P(=O)(O)O
InChIKey: VBINFZXCKFAQDK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.3, ALogP 1.92, HBA 4, HBD 4, PSA 133.52, QED 0.34
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1
InChIKey: YDZVRUBRPFBUFK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.48, ALogP 2.95, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)NCc2ccc(C)cc2)c1C
InChIKey: IVTGHRRARUGRIB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.44, ALogP 3.37, HBA 3, HBD 2, PSA 71.19, QED 0.76
Compound (SMILES): COC(=O)c1sccc1NC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: HVOQWRCSMNJCSA-QPJJXVBHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.79, ALogP 3.84, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CCOc1ccc(N2C(=O)CS/C2=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1
InChIKey: KPULCLGOVHBQHV-WYMLVPIESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.68, ALogP 4.5, HBA 5, HBD 0, PSA 72.68, QED 0.53
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)c1
InChIKey: SWYXAMMGGMRCCA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 425.49, ALogP 4.06, HBA 6, HBD 0, PSA 65.8, QED 0.74
Compound (SMILES): O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1cccnc1
InChIKey: VLVQBCPQUOXMNL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.32, ALogP 1.2, HBA 6, HBD 3, PSA 125.95, QED 0.52
Compound (SMILES): C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc(O)cc1=O
InChIKey: JVGCRTSUGRPDOR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.49, ALogP 2.31, HBA 6, HBD 2, PSA 84.22, QED 0.45
Compound (SMILES): CCC(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1
InChIKey: FRRIXPJDAYLOMV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 310.4, ALogP 3.48, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): COC(=O)c1ccc(NC(=O)COC(=O)CSc2nc(C)cc(C)n2)cc1
InChIKey: OLLBJCCXFFXQRI-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 389.43, ALogP 2.15, HBA 8, HBD 1, PSA 107.48, QED 0.44
Compound (SMILES): C=CCCc1ccc(C#N)c(SCc2c(C(=O)OCC)c3cc(OC(C)=O)c(Br)cc3n2C)n1
InChIKey: WTCPGENTHGBTOT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 542.46, ALogP 5.72, HBA 8, HBD 0, PSA 94.21, QED 0.15
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)ccc1N1CCCC1
InChIKey: NNZQPQVFJXRGJH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.59, ALogP 5.49, HBA 4, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): CCOC(=O)c1sc2nc(C3CC3)cc(-c3ccc(F)cc3)c2c1N
InChIKey: KVLQRCMCEFOEHG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.42, ALogP 4.74, HBA 5, HBD 1, PSA 65.21, QED 0.69
Compound (SMILES): CC(C)(C)N=C(S)NCc1ccc2c(c1)OCO2
InChIKey: CQNPXCUJWMTUQT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 266.37, ALogP 2.59, HBA 3, HBD 2, PSA 42.85, QED 0.49
Compound (SMILES): CC1(C)Oc2ccc(NC(=O)c3ccco3)cc2O1
InChIKey: BNCBHEVASLYXPH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.26, ALogP 3.04, HBA 4, HBD 1, PSA 60.7, QED 0.9
Compound (SMILES): O=C(NC(=S)Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Cl)cc1
InChIKey: QQNSWHYTNQQCRE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.87, ALogP 2.49, HBA 7, HBD 2, PSA 93.84, QED 0.49
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)cc(OC)c1OC
InChIKey: HJSDNTDYNGPWOM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.25, ALogP 4.93, HBA 6, HBD 1, PSA 82.82, QED 0.61
Compound (SMILES): CCC(=O)NC(c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12
InChIKey: VBQKUPPYJZSZNJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 350.37, ALogP 4.07, HBA 4, HBD 2, PSA 92.47, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CSc2ncccc2C(=O)OC(C)C)cc1OC
InChIKey: FZAFYEPEEIWNHD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.46, ALogP 3.39, HBA 7, HBD 1, PSA 86.75, QED 0.55
Compound (SMILES): Cc1nc2cc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)ccc2n1-c1ccccc1
InChIKey: LCBMAJNXSYTCCR-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 483.59, ALogP 3.16, HBA 7, HBD 0, PSA 98.57, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C1CC=CCC1C(=O)OCC1CCCO1
InChIKey: VWJCKJXYRBQCHE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.29, ALogP 3.69, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): CC(O)c1cc2c(cc1NC(=O)c1cnn3c1NC(c1ccco1)CC3C(F)(F)F)OCO2
InChIKey: PUIFCMSZCUVAIO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.4, ALogP 4.17, HBA 8, HBD 3, PSA 110.78, QED 0.53
Compound (SMILES): COc1ccccc1CN1CCCC2(CCN(C(=O)c3cccn3C)CC2)C1
InChIKey: YCWYRXAGJVJEOE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 381.52, ALogP 3.55, HBA 4, HBD 0, PSA 37.71, QED 0.81
Compound (SMILES): COc1ccc(CCn2c(NN=C3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: BEJCNJWARQXEMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.45, ALogP 2.02, HBA 8, HBD 2, PSA 106.3, QED 0.62
Compound (SMILES): CCCc1ccc(-c2ccc(C(=O)Oc3ccc(Br)cc3)cc2)nc1
InChIKey: ZLGODQZDLHXUAD-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 396.28, ALogP 5.68, HBA 3, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): CCOC(=O)C1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: PFPFIYWCQOWIPJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 373.88, ALogP 4.91, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2nc(-c3cccs3)ns2)cc1OC
InChIKey: JCVAFNWFNWQBQY-SOFGYWHQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.46, ALogP 3.94, HBA 7, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): Cc1sc(NC(=O)c2ccc3ncsc3c2)c(C(N)=O)c1C
InChIKey: CIEHCLDWEZEVEQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.42, ALogP 3.33, HBA 5, HBD 2, PSA 85.08, QED 0.77
Compound (SMILES): CN(CC(=O)Nc1cccc2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cn1
InChIKey: QKJPTKJFWKKTQR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.53, ALogP 2.33, HBA 6, HBD 1, PSA 91.84, QED 0.63
Compound (SMILES): Cc1nc(N2CCOCC2)c2c(C(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)oc2n1
InChIKey: REAYZWBYMBJARU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.56, ALogP 3.26, HBA 7, HBD 0, PSA 74.94, QED 0.61
Compound (SMILES): COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2)cc1O
InChIKey: PLFGRBPWZRSCHW-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 329.4, ALogP 2.98, HBA 5, HBD 1, PSA 51.16, QED 0.91
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2nc3ccccc3s2)cc1
InChIKey: ZNWFSYIOAZBNEL-CUWMJUSFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 557.67, ALogP 5.95, HBA 7, HBD 2, PSA 106.62, QED 0.18
Compound (SMILES): COc1ccccc1C(=O)OCCCNC1=NS(=O)(=O)c2ccccc21
InChIKey: QJVKTZOFZVQYTE-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 374.42, ALogP 1.98, HBA 6, HBD 1, PSA 94.06, QED 0.61
Compound (SMILES): O=C(CSc1cccs1)Nc1cccc2ccccc12
InChIKey: SOXJKSPOXFCCHL-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 299.42, ALogP 4.63, HBA 3, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CCc1c(C)nc(N)nc1N1N=C1SCCOc1ccccc1
InChIKey: ZQYFRCAZXFIESR-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 329.43, ALogP 2.83, HBA 7, HBD 1, PSA 76.4, QED 0.82
Compound (SMILES): CC[n+]1c(-c2ccc(C)cc2)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O.[Br-]
InChIKey: DITJJRBJNQNDQD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.55, ALogP 4.57, HBA 5, HBD 1, PSA 42.84, QED 0.49
Compound (SMILES): COC(=O)c1sccc1N=C(S)Nc1ccc(OC)cc1
InChIKey: WRNAZIURTAIUPL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.41, ALogP 3.57, HBA 5, HBD 2, PSA 59.92, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIKey: XFKQZJXIAASPRH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.48, ALogP 2.38, HBA 4, HBD 0, PSA 71.52, QED 0.83
Compound (SMILES): O=Cc1cnc2ccccc2c1-c1ccccc1
InChIKey: KFFJTQFFDAVLLA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 233.27, ALogP 3.71, HBA 2, HBD 0, PSA 29.96, QED 0.63
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2cccnc2)n2ncnc2N1
InChIKey: HWBCZYZSSUTNHZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.37, ALogP 2.6, HBA 6, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): N#Cc1nc(COc2ccccc2)oc1N1CCCC1
InChIKey: JGCGSVJALVJJER-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.73, HBA 5, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): CC(C)(C)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)o1
InChIKey: NUQHCOAUFULSBZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.89, ALogP 3.29, HBA 6, HBD 0, PSA 72.64, QED 0.81
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)c1ccco1
InChIKey: RPARYZMFFVFFIG-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 269.26, ALogP 1.68, HBA 5, HBD 1, PSA 77.13, QED 0.77
Compound (SMILES): Cc1ccc2nc(NC3=NCN(CCc4ccccc4)CN3)nc(C)c2c1
InChIKey: LCYIPMOBOXMHEW-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 360.47, ALogP 3.08, HBA 6, HBD 2, PSA 65.44, QED 0.75
Compound (SMILES): COc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)Nc4ccc(C)cc4Cl)CC3)nc2s1
InChIKey: BBJVVPJKIFLKIE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 525.03, ALogP 4.14, HBA 8, HBD 1, PSA 92.07, QED 0.42
Compound (SMILES): CC(NC(=O)Cc1ccccc1)c1ccc(F)cc1
InChIKey: BEECSMWWLSKPCF-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 257.31, ALogP 3.25, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: MQBDSUPTHCUIHV-GQCTYLIASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.27, ALogP 2.7, HBA 4, HBD 1, PSA 60.7, QED 0.87
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)cc1
InChIKey: DTEWCGOUQWRGTL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.49, ALogP 3.81, HBA 4, HBD 1, PSA 76.38, QED 0.61
Compound (SMILES): Cc1ccc(Nc2nc3c(s2)CCC3)c(C)c1
InChIKey: ITKMZZMLDHMSPZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.36, ALogP 3.99, HBA 3, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): N#Cc1nc(COc2ccc(Br)cc2)oc1NCCN1CCOCC1
InChIKey: TYCHWVBSFBDPKI-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 407.27, ALogP 2.63, HBA 7, HBD 1, PSA 83.55, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cc2sccc2n1Cc1ccc(F)cc1
InChIKey: VLTWIOJOUDRXNF-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 408.45, ALogP 4.91, HBA 5, HBD 1, PSA 52.49, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN(C)C)n2)cc1
InChIKey: ZFNAWHPUCPSXBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 314.39, ALogP 0.9, HBA 5, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: JORNWHAWDCUIAU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.4, ALogP 2.54, HBA 7, HBD 1, PSA 76.58, QED 0.84
Compound (SMILES): Cc1c(O)c(=O)c2ccccc2n1C
InChIKey: FGEFZWAZRNQNCU-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 189.21, ALogP 1.55, HBA 3, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): COc1ccccc1C1CC(=O)Nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LUPYKSNPCVYYFY-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 315.33, ALogP 0.57, HBA 6, HBD 1, PSA 82.33, QED 0.88
Compound (SMILES): CSc1ccccc1-c1nnc(NC(=O)c2ccc3c(c2)OCCO3)o1
InChIKey: OJUVDWYGAYBTIO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.4, ALogP 3.48, HBA 7, HBD 1, PSA 86.48, QED 0.7
Compound (SMILES): Cc1nonc1NC(=O)OC1CCCCC1
InChIKey: JBLVHJLXXSGUHS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 225.25, ALogP 2.26, HBA 5, HBD 1, PSA 77.25, QED 0.83
Compound (SMILES): COc1ccc2c3c(cccc13)N(C)N=C2C
InChIKey: DXWZBFBWUGZCLO-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 = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 226.28, ALogP 3.02, HBA 3, HBD 0, PSA 24.83, QED 0.75
Compound (SMILES): CN(C)CCNC(=O)c1cc2cc(Br)ccc2oc1=O
InChIKey: WNWMIKOZXLLSAK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.19, ALogP 1.85, HBA 4, HBD 1, PSA 62.55, QED 0.86
Compound (SMILES): Cc1nc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1Br
InChIKey: LZDQKGBRYFXSLM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 435.28, ALogP 5.18, HBA 4, HBD 1, PSA 72.2, QED 0.45
Compound (SMILES): COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2ccc(C(C)=O)cc2)c1
InChIKey: FDHIYGUPIPFKIF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 413.46, ALogP 2.61, HBA 9, HBD 1, PSA 108.23, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O.[Na+]
InChIKey: JAJWGJBVLPIOOH-IPEFZPQFSA-M
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 515.71, ALogP 2.37, HBA 6, HBD 5, PSA 144.16, QED 0.33
Compound (SMILES): CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1Cl
InChIKey: WQBFPDOWJZPINP-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.87, ALogP 4.36, HBA 6, HBD 0, PSA 52.3, QED 0.68
Compound (SMILES): Cc1cc(C)c2nc(Cl)c(C3NC(=O)c4ccccc4N3)cc2c1
InChIKey: VWTJRPLEQWARJI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.81, ALogP 4.36, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCc1ccc(Cl)cc1
InChIKey: CATLBKSNUTVLCZ-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.89, ALogP 6.34, HBA 4, HBD 0, PSA 52.33, QED 0.33
Compound (SMILES): CCn1nc(C)c2c(-c3ccccc3)cc(=O)n(C(C)C(=O)NCCC(C)C)c21
InChIKey: JLQPRMPJJJZLKH-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 394.52, ALogP 3.92, HBA 5, HBD 1, PSA 68.92, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCCN(Cc2cccc(F)c2)CC1
InChIKey: RWUDKWPOODXSMH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 427.34, ALogP 3.48, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc(OC)c1OC
InChIKey: NLTPHVGDXWBQQQ-CMDGGOBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.35, ALogP 4.38, HBA 4, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: NFWLZUZBNZNKQN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 431.47, ALogP 4.48, HBA 5, HBD 4, PSA 102.75, QED 0.33
Compound (SMILES): Cc1ccccc1OCCNC(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: XWRQUMXHRGTRBL-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.49, ALogP 4.83, HBA 4, HBD 1, PSA 62.12, QED 0.59
Compound (SMILES): COC(=O)CN1C(c2ccccc2)=Nc2ccc(Cl)cc2C1c1ccccc1
InChIKey: DBHHSWIOPFUDSE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.87, ALogP 5, HBA 4, HBD 0, PSA 41.9, QED 0.59
Compound (SMILES): COc1ccc2c(Cl)c(C(N)=O)sc2c1
InChIKey: IWPCUYGXTLHCHD-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 241.7, ALogP 2.66, HBA 3, HBD 1, PSA 52.32, QED 0.88
Compound (SMILES): CO[C@@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C\[C@H]1C
InChIKey: JSXOJVOJOLBUFP-ZQXIBPCESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.57, ALogP 2.97, HBA 7, HBD 1, PSA 100.16, QED 0.52
Compound (SMILES): CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
InChIKey: RYMZZMVNJRMUDD-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 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CN2CCN(c3nc(C)cc(C)n3)CC2)cc1
InChIKey: RIROJFDGNNMEAS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.54, ALogP 2.7, HBA 6, HBD 1, PSA 64.6, QED 0.78
Compound (SMILES): Cc1ccsc1-c1nc(C(N)=O)c2nc(O)n(-c3ccc(Cl)cc3)c2n1
InChIKey: QWKQVYIBHBQSIR-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 385.84, ALogP 3.31, HBA 7, HBD 2, PSA 106.92, QED 0.56
Compound (SMILES): O=C(Nc1cc2c(cc1C(=O)c1ccccc1Cl)OCCO2)c1ccccc1
InChIKey: PTCXQBGYHBYHGF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.83, ALogP 4.59, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(sc(=Cc3ccc(OCC(=O)O)cc3)c2=O)=N1
InChIKey: IOSUGCLQHJKTCK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 527, ALogP 3.3, HBA 8, HBD 1, PSA 107.19, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCN(C)C)ccc2N2CCCCC2)cc1
InChIKey: CDOFQIKMXHKBAM-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 444.6, ALogP 3.08, HBA 5, HBD 2, PSA 81.75, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIKey: NBHLHJMBUCVCDH-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 370.53, ALogP 2.99, HBA 7, HBD 2, PSA 83.98, QED 0.6
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cccs2)c(OC)c1
InChIKey: PRPHVFXLAHOFHO-GXDHUFHOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.43, ALogP 2.65, HBA 7, HBD 1, PSA 97.65, QED 0.25
Compound (SMILES): CC1CCC(C(=O)NC(C(=O)OCC(=O)c2ccccc2)C(C)C)CC1
InChIKey: FVDGQTPTPPFMQQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.47, ALogP 3.38, HBA 4, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): COc1cc(-c2oc3ccc(C)cc3c(=O)c2O)cc(OC)c1OC
InChIKey: IBLFYZSLLOIBQQ-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 342.35, ALogP 3.5, HBA 6, HBD 1, PSA 78.13, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1cc2c3ccccc3nc-2c[nH]1)C(=O)O
InChIKey: HAAQQMYEUONBHT-QMMMGPOBSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 283.29, ALogP 1.87, HBA 3, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): CN(C)c1ncnc2c1ncn2CCn1cnc2c(N(C)C)ncnc21
InChIKey: RWDBBSOPBZYBEH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.41, ALogP 0.8, HBA 10, HBD 0, PSA 93.68, QED 0.52
Compound (SMILES): Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1c[nH]c2ccccc12
InChIKey: VBBIMLSBEZXBEF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.55, ALogP 3.4, HBA 6, HBD 1, PSA 70.05, QED 0.49
Compound (SMILES): Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1
InChIKey: PBFXTFALATZQCG-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 321.45, ALogP 3.79, HBA 6, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NCc3nc(C)cs3)no2)c(Cl)c1
InChIKey: ZIAWVAJVWSNWHS-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 393.85, ALogP 3.61, HBA 7, HBD 1, PSA 86.48, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc5c(cc34)CCCC5)CC2)cc1
InChIKey: ORHIKFUAOKOCGR-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 404.51, ALogP 4, HBA 5, HBD 0, PSA 45.92, QED 0.62
Compound (SMILES): N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2cccc(F)c2)CC3)cc1
InChIKey: LIYGNSSACMLEQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.49, ALogP 4.22, HBA 3, HBD 0, PSA 47.34, QED 0.79