lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CC(SC(=NCc3ccc4c(c3)OCO4)Nc3ccc(F)cc3)C2=O)cc1
InChIKey: ZRCYCSUOIULTQF-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 521.53, ALogP 4.29, HBA 7, HBD 2, PSA 117.53, QED 0.28
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)n1
InChIKey: VZMKKWZJRDHCBB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.44, ALogP 2.81, HBA 8, HBD 2, PSA 144.19, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC
InChIKey: CPRDPCGHWKYWHA-UYRXBGFRSA-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 486.57, ALogP 4.02, HBA 7, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: SCRDMBSSYQBTRE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.83, ALogP 1.95, HBA 4, HBD 3, PSA 104.53, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1ccc(C2CCCCC2)cc1
InChIKey: RFAKEMQYHCBBIJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.43, ALogP 3.93, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: CMIVNSUOASYQSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 2 (S1P2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.8, ALogP 5.47, HBA 2, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(OC)cc3)N21.O=C(O)C(F)(F)F
InChIKey: XSBDMKPEHGWJRJ-PYZPAVLJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.51, ALogP 1.53, HBA 8, HBD 0, PSA 88.51, QED 0.52
Compound (SMILES): COc1ccc(C2c3ccc(OCc4ccccc4)cc3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC
InChIKey: AQOITWWUHDDWEY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 122411 nM (pChEMBL 3.9100000858306885)
Descriptors: MW 554.65, ALogP 4.58, HBA 9, HBD 1, PSA 91.06, QED 0.29
Compound (SMILES): O=C(COC(=O)c1ccccc1Nc1ccccc1)NCc1ccccc1
InChIKey: LVDDRPHVTBBMSH-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 360.41, ALogP 3.9, HBA 4, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)c(OC)n1
InChIKey: LNDRXVFMZLWFCX-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 406.49, ALogP 3.71, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC
InChIKey: JONAILBOUHKZJR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 302.33, ALogP 2.04, HBA 5, HBD 1, PSA 69.68, QED 0.88
Compound (SMILES): CCN(CC)C(=O)C(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12
InChIKey: LWOJZINTWOYBNK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.48, ALogP 2.74, HBA 6, HBD 1, PSA 89.87, QED 0.43
Compound (SMILES): C[C@@H](C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-LURJTMIESA-O
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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: WUQNMJIFVYOIEG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 471.01, ALogP 4.52, HBA 6, HBD 0, PSA 66.4, QED 0.44
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)N/N=C/c1cccc2ccccc12
InChIKey: VXBLTXQBBODIIF-YZSQISJMSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.45, ALogP 5.04, HBA 3, HBD 1, PSA 50.69, QED 0.38
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4cccc(F)c4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: HMBZXVLGWRYJBC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 3871 nM (pChEMBL 5.409999847412109)
Descriptors: MW 449.49, ALogP 5.94, HBA 5, HBD 1, PSA 60.13, QED 0.36
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: XTCQEFKZJKJFEN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 515.46, ALogP 4.63, HBA 6, HBD 0, PSA 66.4, QED 0.4
Compound (SMILES): COc1ccc(C2CC(=O)c3cc(-c4nc(-c5cccc(Cl)c5)cs4)c(=O)[nH]c3C2)cc1
InChIKey: HTNSEQAZWFAAIU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.96, ALogP 5.74, HBA 5, HBD 1, PSA 72.05, QED 0.42
Compound (SMILES): Cc1cc(C)cc(NC2=NC(=O)CS2)c1
InChIKey: RGLCFEXHTFHCCU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 220.3, ALogP 2.34, HBA 3, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): Cc1c(-c2ccc(F)cc2)nc(N)c(C#N)c1-c1cccnc1
InChIKey: YWOZEQAGDOWQFK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.33, ALogP 3.71, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3Cc2ccc(F)cc2)CO1
InChIKey: KPPWSVICCUUWOM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.51, ALogP 4.02, HBA 7, HBD 1, PSA 73.15, QED 0.52
Compound (SMILES): CCCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccncc1
InChIKey: PWGKCQZPQRKSMZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.51, ALogP 2.89, HBA 9, HBD 1, PSA 98.48, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIKey: ZBEQUWHNSVKCCL-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 304.31, ALogP 1.22, HBA 6, HBD 1, PSA 107.13, QED 0.68
Compound (SMILES): Cc1cc(OCc2ccncc2)nc2sc(C(=O)NCc3cc(F)ccc3F)c(N)c12
InChIKey: ZRNFILCARAVFEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: PUBCHEM_BIOASSAY: Discovery of a Highly Selective in vitro and in vivo M4 Positive Allosteric Modulator(PAM): Activity with human M4. (Class of assay: confirmatory) 
Measurement: EC50 = 183.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 440.48, ALogP 4.37, HBA 6, HBD 2, PSA 90.13, QED 0.46
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CN1CCOCCOCCN(Cc2ccc([N+](=O)[O-])cc2OC)CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ISGSFDCFRKDVSO-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: PUBCHEM_BIOASSAY: High throughput discovery of novel modulators of ROMK K+ channel activity: Analog Library Testing. (Class of assay: confirmatory) 
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 548.59, ALogP 2.89, HBA 11, HBD 0, PSA 138.91, QED 0.36
Compound (SMILES): CCOc1ccc(OCC)c(-n2cnnn2)c1
InChIKey: DQHXNWSWWIXNND-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 234.26, ALogP 1.46, HBA 6, HBD 0, PSA 62.06, QED 0.78
Compound (SMILES): COc1ccc(CC(C(=O)Nc2cccc(F)c2)c2nn[nH]n2)c(OC)c1
InChIKey: QCAVVIKWEHYLQP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.37, ALogP 2.32, HBA 6, HBD 2, PSA 102.02, QED 0.66
Compound (SMILES): CCSc1ccccc1-c1nc(-c2ccncc2)no1
InChIKey: KRCRBNNYPDEHKO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.36, ALogP 3.91, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2)n(C(C)(C)C)n1
InChIKey: QBICVFPVKWZQBZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 272.35, ALogP 3.59, HBA 3, HBD 2, PSA 58.95, QED 0.88
Compound (SMILES): Cn1cc(CN2CCCCC2c2ccccn2)c(-c2ccc3c(c2)OCCO3)n1
InChIKey: TUIHDUCFYHNNOB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 390.49, ALogP 3.98, HBA 6, HBD 0, PSA 52.41, QED 0.67
Compound (SMILES): O=C(O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: FLYPZWDELZKIOY-UHFFFAOYSA-O
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.36, ALogP 3.46, HBA 1, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccccc4C)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: MCCLLHPJFGKKLU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 9723.5 nM (pChEMBL 5.010000228881836)
Descriptors: MW 445.52, ALogP 6.11, HBA 5, HBD 1, PSA 60.13, QED 0.36
Compound (SMILES): CN1c2ccc(Br)cc2Sc2cc(Br)ccc21
InChIKey: MCAPNDGAMBCNKU-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Synthesized analogs 2. (Class of assay: confirmatory) [Related pubchem assays: 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Dose response (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Dose response counterscreen (Xanthine Oxidase inhibitors)), 2538 (Dose response (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibition)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.1, ALogP 5.44, HBA 2, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CN(CCN(C)c1nc(-c2cccs2)nc2ccccc12)C(=O)OC(C)(C)C
InChIKey: BFSGYWQRTGZSLQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 398.53, ALogP 4.66, HBA 6, HBD 0, PSA 58.56, QED 0.63
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1
InChIKey: AVTBQIDXNQGEAD-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1155.9 nM (pChEMBL 5.940000057220459)
Descriptors: MW 521.92, ALogP 4.71, HBA 4, HBD 3, PSA 68.87, QED 0.25
Compound (SMILES): Cc1cccc(C)c1-n1ncc(C(=O)N2CCN(c3ccccc3)CC2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: LZMFJVBZYYARKJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 543.71, ALogP 5.57, HBA 6, HBD 0, PSA 70.91, QED 0.43
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: XYIVIMJCMQWMEE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.39, ALogP 4.86, HBA 3, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): COC(=O)Cc1cc(O)nc(N=C(N)Nc2ccc(C(C)C)cc2)n1
InChIKey: VXXLOSYSEPGXHI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.39, ALogP 2.08, HBA 6, HBD 3, PSA 122.72, QED 0.43
Compound (SMILES): COCc1cc(CN2CCCC(C(=O)Nc3ccc(-c4ccco4)cc3)C2)ccc1OC
InChIKey: VZCBNSOFBYOTBH-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 434.54, ALogP 4.95, HBA 5, HBD 1, PSA 63.94, QED 0.54
Compound (SMILES): Cc1ccc(C)c(OCC(O)CN2C(C)CCCC2C)c1.Cl
InChIKey: VYKZOZVNWDQATR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.44, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCOC(=O)c1ccc(COC(=O)c2cc3ccccc3oc2=O)o1
InChIKey: NOFOIYDLAWPDKD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.3, ALogP 2.92, HBA 7, HBD 0, PSA 95.95, QED 0.52
Compound (SMILES): COc1ccc(CCn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC
InChIKey: OMRYTUBAUUTFCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.6, ALogP 4.32, HBA 9, HBD 1, PSA 109.33, QED 0.36
Compound (SMILES): C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(C)c(C)c2c1=O
InChIKey: XXPIASHQTYAOBI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.58, ALogP 3.94, HBA 6, HBD 0, PSA 55.2, QED 0.35
Compound (SMILES): COc1ccccc1C/C(N)=N/OC(=O)c1ccco1
InChIKey: LGYFBMFFFILMLV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  48400 nM (pChEMBL 4.315000057220459)
Descriptors: MW 274.28, ALogP 1.96, HBA 5, HBD 1, PSA 87.05, QED 0.39
Compound (SMILES): COC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1
InChIKey: KRXPUDLIASTIKP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.34, ALogP 3.72, HBA 4, HBD 1, PSA 56.15, QED 0.91
Compound (SMILES): O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: JPYVDDQLJKPVJU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2528.8 nM (pChEMBL 5.599999904632568)
Descriptors: MW 505.45, ALogP 5.18, HBA 6, HBD 0, PSA 66.4, QED 0.38
Compound (SMILES): COc1ccc(C2CC(c3ccncc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GIXLWIBQTXTCEL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.48, ALogP 3.09, HBA 6, HBD 1, PSA 97.88, QED 0.7
Compound (SMILES): c1nc(NCC2CCCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: HOLVNBCAYHKGJL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of Clk2 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 347.42, ALogP 4.63, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): CC1CC(C)CN(CC(=O)N2CCc3[nH]c4ccccc4c3C2)C1
InChIKey: CZYMHGWYHILMFZ-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 325.46, ALogP 3.03, HBA 2, HBD 1, PSA 39.34, QED 0.92
Compound (SMILES): N=c1n(-c2ccccc2)c(O)cc(=O)n1-c1ccccc1
InChIKey: AWTHYBUVAZBHSN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.3, ALogP 1.81, HBA 5, HBD 2, PSA 71.01, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIKey: ASEUXWKYYWZWRG-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 333.38, ALogP 3.08, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): CC(O)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: OQJSSFKWEIGNKG-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 363.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 243.33, ALogP 3.95, HBA 3, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): O=C(O)c1ccc(-c2cccc(-c3nn4c(=O)cc(N5CCNCC5)nc4s3)c2)cc1
InChIKey: IPUKQDAXCONVQT-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: PUBCHEM_BIOASSAY: Platelet Aggregation Secondary Assay for Inhibitors of Platelet Integrin alphallb-beta3. (Class of assay: confirmatory) 
Measurement: Potency = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 433.49, ALogP 2.59, HBA 8, HBD 2, PSA 99.83, QED 0.51
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-VEUIHFRWSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): CN(C)c1ccc(CNC2CC(C)(C)NC(C)(C)C2)cc1
InChIKey: QHOMAMNYIIILEC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.47, ALogP 3.15, HBA 3, HBD 2, PSA 27.3, QED 0.89
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1-c1nc(-c2ccccc2F)no1
InChIKey: XGQGWBQABNCKQS-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 360.35, ALogP 4.19, HBA 5, HBD 1, PSA 80.91, QED 0.59
Compound (SMILES): Cc1cccc(C)c1NC(=O)C[N+](C)(C)C
InChIKey: QYUXPWDVDMSTKR-UHFFFAOYSA-O
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.32, ALogP 1.95, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): O=c1oc2ccccc2c2c1ccc1ccccc12
InChIKey: OMHUBOYEMQTQOD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.27, ALogP 4.1, HBA 2, HBD 0, PSA 30.21, QED 0.35
Compound (SMILES): CCCN1C(C)C(C(=O)OCC)=CN(Cc2cccc(I)c2)S1(=O)=O
InChIKey: WEKAEOILQIINQR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.35, ALogP 2.9, HBA 4, HBD 0, PSA 66.92, QED 0.47
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NC2CCC(C)CC2)S(=O)(=O)c2c(C)nc(O)nc2O)c1
InChIKey: OAALCQSTVVQHKX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.57, ALogP 2.7, HBA 7, HBD 3, PSA 132.72, QED 0.6
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccccc1Br
InChIKey: QBORKFJJAKFLCW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.19, ALogP 4.16, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): COC(=O)c1cc(CSc2nc3ccccc3c(=O)n2C)oc1C
InChIKey: HZJVPFGNLSTXCZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.39, ALogP 2.91, HBA 7, HBD 0, PSA 74.33, QED 0.41
Compound (SMILES): CN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1cccs1
InChIKey: ZPXKONPLWFQHGE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.38, ALogP 2.29, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): N#Cc1cccc(-c2cncnc2NCCc2cnc[nH]2)c1
InChIKey: VXFUVNQOZVZETL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 290.33, ALogP 2.39, HBA 5, HBD 2, PSA 90.28, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccc(F)cc1
InChIKey: XOMTXSUYWDJGHC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.34, ALogP 3, HBA 6, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): O=S(=O)(c1cccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1)C(F)F
InChIKey: YNFOWUZUKARPPW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 429.49, ALogP 3.34, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(=O)c3ccc(Br)o3)cc12
InChIKey: ZGYCMQQAWDLQMY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.25, ALogP 3.29, HBA 6, HBD 2, PSA 93.82, QED 0.63
Compound (SMILES): COC(=O)CSC(=S)N1CCCC(C)C1
InChIKey: JFIDRESNKYNFSF-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 247.38, ALogP 1.91, HBA 4, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(F)cc3)C4C2=O)CC1
InChIKey: IGXFJCQPBHLTNL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.48, ALogP 2.17, HBA 5, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): COC(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)n1C
InChIKey: WFZXYIXWWSCKBE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.45, ALogP 1.04, HBA 10, HBD 1, PSA 113.8, QED 0.48
Compound (SMILES): COC(=O)[C@@]1(C)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccccc3)N21.O=C(O)C(F)(F)F
InChIKey: DCTBZFQZPQBVRN-MVMJEOCUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.56, ALogP 2.71, HBA 7, HBD 0, PSA 79.28, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1OC
InChIKey: UVJOJMPBILPOEC-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 356.43, ALogP 5.43, HBA 3, HBD 1, PSA 47.14, QED 0.52
Compound (SMILES): CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccc(Br)cc1F
InChIKey: BYZBFEHEYQXOSE-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 487.32, ALogP 3.57, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): CCC(C)NC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: ATFGYUOPCXQOJP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.54, ALogP 3.12, HBA 4, HBD 1, PSA 71.41, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(C2C3C(c4ccccc4)=NC4(CCCC4)N32)cc1
InChIKey: SLIMGDFBHBKUFV-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.39, ALogP 4.09, HBA 4, HBD 0, PSA 58.51, QED 0.48
Compound (SMILES): CC1(C)CC(=O)C(CC(=O)NC(=O)NCc2ccccc2)=C(O)C1
InChIKey: FQIGVYKLQKPEOW-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 330.38, ALogP 2.6, HBA 4, HBD 3, PSA 95.5, QED 0.79
Compound (SMILES): Nc1ncnc2nc(-c3ccc(C[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)[nH]c12
InChIKey: GJZPZDIRYQLPCG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 486.54, ALogP 5.1, HBA 4, HBD 2, PSA 80.48, QED 0.32
Compound (SMILES): OC[C@@H]1[C@@H](c2ccccc2)C(c2cccc(Cl)c2)=NN1c1ccccc1
InChIKey: LPIDPZNMVVBJHZ-NHCUHLMSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.86, ALogP 4.71, HBA 3, HBD 1, PSA 35.83, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: XBRORLDCTPTWRG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 51682.1 nM (pChEMBL 4.289999961853027)
Descriptors: MW 396.52, ALogP 4.42, HBA 6, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): S=P(c1ccccc1)(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: PZUFMDQPPKTAHD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 55050.8 nM (pChEMBL 4.260000228881836)
Descriptors: MW 333.4, ALogP 3.92, HBA 1, HBD 1, PSA 15.79, QED 0.56
Compound (SMILES): CCCC(=O)C1=C(O)C(c2cccc(Oc3ccccc3)c2)CCC1=O
InChIKey: ZZBMANATOQPDDC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.41, ALogP 5.11, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): CCCCN1Cc2cc(C(=O)c3cc(OC)ccc3O)cnc2NC1=O
InChIKey: PSMKMYJHYGEXLX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.39, ALogP 3.17, HBA 5, HBD 2, PSA 91.76, QED 0.78
Compound (SMILES): COc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1O
InChIKey: QVEBPFKVCUCQIR-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 340.38, ALogP 5.25, HBA 3, HBD 2, PSA 58.14, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2nc(C#N)c(N3CCCCC3)o2)cc(OC)c1OC
InChIKey: CUEXPYQVBPTTPY-BQYQJAHWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.42, ALogP 3.73, HBA 7, HBD 0, PSA 80.75, QED 0.77
Compound (SMILES): CC(=O)c1ccc(OC2C=CC(C#Cc3ccc(Br)cc3)OC2CO)cc1
InChIKey: DRYHNCFFKIYWPI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.29, ALogP 3.77, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): Nc1nn(-c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIKey: INDGFGKXFJXUMW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.25, ALogP 2.52, HBA 5, HBD 1, PSA 86.98, QED 0.56