lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(OCC(O)CO)c1
InChIKey: PVXJBKOQPCPILX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(Nc2ncnc3c2cnn3C)cc1
InChIKey: XIZWAHZUOWTEOK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 297.32, ALogP 2.28, HBA 7, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): CCOc1ccc(CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1OCC
InChIKey: QQRDZDUHKQDNON-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.42, ALogP 3.17, HBA 5, HBD 0, PSA 69.67, QED 0.71
Compound (SMILES): CC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(Cl)cc1)OCO2
InChIKey: RTMXHVPJPOEUHE-SREVYHEPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 383.8, ALogP 3.33, HBA 8, HBD 1, PSA 91.16, QED 0.68
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1cccc2cccnc12
InChIKey: JNZQRBWGCFZPOE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 388.42, ALogP 2.58, HBA 5, HBD 0, PSA 76.57, QED 0.35
Compound (SMILES): CC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)cc1
InChIKey: VJGDROGPTBOECG-SILNSSARSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 496.59, ALogP 6.17, HBA 6, HBD 1, PSA 85.36, QED 0.25
Compound (SMILES): Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: PRASHQQRBNZTKU-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.16, ALogP 4.38, HBA 5, HBD 0, PSA 78.03, QED 0.45
Compound (SMILES): CCCn1nnc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)n1
InChIKey: FSXQCTWKDDGIGU-UHFFFAOYSA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.76, ALogP 3.25, HBA 6, HBD 1, PSA 85.84, QED 0.78
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(CC(=O)NC(C)(C)C)CC1
InChIKey: VXFBHQXGLMHZGX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 396.46, ALogP 3.92, HBA 4, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CSc1nnnn1C
InChIKey: OFHMVPOWLNZPFF-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 431.54, ALogP 3.46, HBA 9, HBD 1, PSA 99, QED 0.45
Compound (SMILES): Cc1cc(C)n2[nH]c(=O)c(N=Nc3cccc(C(F)(F)F)c3)c2n1
InChIKey: FQVAFGRKZUFQLS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.29, ALogP 4.07, HBA 5, HBD 1, PSA 74.88, QED 0.72
Compound (SMILES): CN=C(S)NNC(=O)c1oc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N
InChIKey: CFQWYOGPAUQTRB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.46, ALogP 3.49, HBA 6, HBD 4, PSA 118.68, QED 0.18
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)c2cccs2)cc1
InChIKey: ZXFMMERKQCFKHI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 275.33, ALogP 2.72, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1ccc(N=C(S)NCCc2ccc(F)cc2)c(C)c1
InChIKey: LOLGFBYDXKKPDB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.42, ALogP 4.19, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CC(C)CC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: HOIWOHXYWAGCAB-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 404.54, ALogP 2.89, HBA 4, HBD 4, PSA 99.33, QED 0.45
Compound (SMILES): O=C(Oc1ccc(Cl)c2ccccc12)N1CCCCC1
InChIKey: PEOBUIZDUIWLAQ-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 289.76, ALogP 4.48, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1ccc(Nc2ccnc(Nc3ccc(OC)cc3)n2)cc1
InChIKey: CZZKMTODGZXDCD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.37, ALogP 3.98, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): O=c1oc(-c2cccs2)nc2scc(-c3cccs3)c12
InChIKey: HKDFLMCFKQPLFM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.42, ALogP 4.71, HBA 6, HBD 0, PSA 43.1, QED 0.54
Compound (SMILES): COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCc2ccc(C#N)cc2)cc1
InChIKey: ZZCOBZHZGHUPJB-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.54, ALogP 5.33, HBA 7, HBD 0, PSA 72.96, QED 0.34
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1
InChIKey: FISBCILOXRTJHC-BJMVGYQFSA-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 482.94, ALogP 2.8, HBA 7, HBD 1, PSA 111.24, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIKey: LDZCYDRFTVRLJJ-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 523.64, ALogP 4.27, HBA 7, HBD 2, PSA 121.36, QED 0.37
Compound (SMILES): NNC(=O)c1cc2ccccc2[nH]1
InChIKey: DZLFRQHFFVRYEE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 175.19, ALogP 0.77, HBA 2, HBD 3, PSA 70.91, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: OQRPABDZYQVHSC-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 413.47, ALogP 2.19, HBA 7, HBD 1, PSA 72.5, QED 0.75
Compound (SMILES): COCCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: UHWDVVGLOOPKRS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.39, ALogP 3.27, HBA 4, HBD 1, PSA 51.46, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(N2C(=O)C=CC2=O)c1
InChIKey: PPLKPSWKKGINLN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 19008 nM (pChEMBL 4.71999979019165)
Descriptors: MW 306.32, ALogP 2.3, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1scc(-c2nnc(S)n2Cc2ccccc2)c1C
InChIKey: JNTXWKHYXKFUPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.44, ALogP 3.96, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CCCC4)cc1
InChIKey: FAQTVKIQOCIFEX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 407.5, ALogP 3.42, HBA 7, HBD 2, PSA 110.86, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(O)(c2ccccc2)C(F)(F)F)cc1
InChIKey: MOJZHZLCHIGRNF-JXMROGBWSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.34, ALogP 4.12, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNC(=S)NC(=O)c2cccnc2)cc1
InChIKey: QRAMYZZJSALQKP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.45, ALogP 2.33, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2CCc1ccccc1
InChIKey: CBEAHRIXZQTTPK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.4, ALogP 0.84, HBA 7, HBD 2, PSA 109.98, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1[C@@H](C#N)C2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N
InChIKey: HVQDLADDHYEBQN-PKTZIBPZSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 440.89, ALogP 4.46, HBA 6, HBD 0, PSA 80.36, QED 0.43
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccc2)CC1
InChIKey: VFJHZUSKFOGZEC-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 433.96, ALogP 3.09, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): Cc1nc(NC(=O)c2ccco2)sc1C(=O)Nc1ccc(Br)cc1
InChIKey: KTSRGLNPLHBBPJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.26, ALogP 4.31, HBA 5, HBD 2, PSA 84.23, QED 0.68
Compound (SMILES): Cc1c(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc(C#N)n1C
InChIKey: AJZNOTFJYAIKEQ-NTUHNPAUSA-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 337.4, ALogP 3.83, HBA 5, HBD 1, PSA 78.91, QED 0.78
Compound (SMILES): Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc12
InChIKey: FJNCCDSJRQZGQY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 468.52, ALogP 3.64, HBA 8, HBD 1, PSA 92.71, QED 0.49
Compound (SMILES): CN(C(=O)CN1CC=C(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: LLYCCIAHCDJNRK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.52, ALogP 1.92, HBA 6, HBD 2, PSA 104.43, QED 0.6
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)c(C)s1
InChIKey: QBQGXEBUTHBFST-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.37, ALogP 3.3, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccncc1
InChIKey: QZZWNNWWTDQYSY-DUXPYHPUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.15, ALogP 4.04, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(OC)cc1
InChIKey: IQHFVFGUPWQQCP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.33, ALogP 2.8, HBA 5, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COCCCn1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21
InChIKey: BXGYVKVQYOVXMX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.43, ALogP 3.46, HBA 6, HBD 2, PSA 95.06, QED 0.5
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC3CCS(=O)(=O)C3)c(N3CCC(C(N)=O)CC3)nc12
InChIKey: IEUXRJCXIVQKQL-LFIBNONCSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 498.57, ALogP -0.09, HBA 9, HBD 2, PSA 167.73, QED 0.43
Compound (SMILES): O=c1c2ccc(Cl)cc2[nH]c(=S)n1CCC1=CCCCC1
InChIKey: HQOPYEXMXURNHR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.85, ALogP 4.6, HBA 3, HBD 1, PSA 37.79, QED 0.66
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)o3)cc2)nc(OC)n1
InChIKey: UELDXUWFOSLWEZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.43, ALogP 2.45, HBA 8, HBD 2, PSA 132.65, QED 0.6
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2C)cc1
InChIKey: WOJOQDKXJSJVQM-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 515.64, ALogP 5.09, HBA 5, HBD 2, PSA 91.65, QED 0.32
Compound (SMILES): Cc1n[nH]c2c1C(c1ccsc1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: DZSQKZCGLAQVDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.43, ALogP 4.63, HBA 4, HBD 2, PSA 61.27, QED 0.81
Compound (SMILES): Oc1cc(/C=C/c2c(F)cccc2Cl)nc2ccccc12
InChIKey: IOCDUGJOPNOXSY-CMDGGOBGSA-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 299.73, ALogP 4.9, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2sc(N3CCOCC3)nc2-c2ccccc2)c(OC)c1
InChIKey: INQPVQIQBJRLTQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.51, ALogP 3.92, HBA 7, HBD 1, PSA 72.92, QED 0.65
Compound (SMILES): CSCCC1NC(=S)N(Cc2ccccc2)C1=O
InChIKey: OTXLNVGKXQBKMP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.42, ALogP 2.02, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCOCC1
InChIKey: VIURMXCKGJBPOY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.77, ALogP 1.97, HBA 5, HBD 0, PSA 63.91, QED 0.63
Compound (SMILES): Br.Cn1ccnc1SCC(=O)c1ccc(Cl)cc1
InChIKey: WRCAKZOPNGOQTH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.75, ALogP 3.05, HBA 4, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): CCOc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1
InChIKey: SUHZOFJVMAKYHO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.52, ALogP 3.31, HBA 7, HBD 2, PSA 119.51, QED 0.51
Compound (SMILES): NC(S)=NNc1cccc2cccnc12
InChIKey: QGYANHLPCAIMGF-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 218.29, ALogP 1.81, HBA 3, HBD 3, PSA 63.3, QED 0.31
Compound (SMILES): NNC(=O)COc1ccc(-c2[nH]nc(C(F)(F)F)c2-c2ccc(Br)cc2)c(O)c1
InChIKey: LUYUIKJNYOKUKP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.23, ALogP 3.6, HBA 5, HBD 4, PSA 113.26, QED 0.26
Compound (SMILES): OCCNc1nc(NCCC2=CCCCC2)nc(N2CCOCC2)n1
InChIKey: FYQCVNIZJLRPCX-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.45, ALogP 1.41, HBA 8, HBD 3, PSA 95.43, QED 0.61
Compound (SMILES): Cc1cc(N2CCOCC2)n2nc(-c3cccc(F)c3)cc2n1
InChIKey: ANDWDBBSDJPBJE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.35, ALogP 2.68, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): O=C1CN(C(=O)OCc2ccccc2)c2ccccc2N1
InChIKey: XIJVGCYRIIUFKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.3, ALogP 2.78, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCc1ccc(-c2cc(-c3nnc(S)n3CC)c3ccccc3n2)cc1
InChIKey: UIZNYRPLPYBKCI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 360.49, ALogP 5.03, HBA 5, HBD 1, PSA 43.6, QED 0.52
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cc2coc3ccc(C)cc23)c1
InChIKey: AEBRADGYKFROFI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.36, ALogP 3.94, HBA 4, HBD 1, PSA 60.7, QED 0.77
Compound (SMILES): COC(=O)[C@@H](N)CS.Cl
InChIKey: WHOHXJZQBJXAKL-DFWYDOINSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 135.19, ALogP -0.58, HBA 4, HBD 2, PSA 52.32, QED 0.39
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1C[C@H]2CC[C@H]1C2
InChIKey: DBJZKDGMGBMDFB-JQWIXIFHSA-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 350.78, ALogP 3.67, HBA 4, HBD 0, PSA 55.57, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cccc23)no1
InChIKey: PIDNBKLJZIQIGV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.37, ALogP 4.15, HBA 5, HBD 1, PSA 80.91, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1CCC(Cc2ccccc2)CC1
InChIKey: DAADKNRQVDNIPG-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 355.91, ALogP 4.04, HBA 3, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)CC1
InChIKey: BURPGJXAHRFQMK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.55, ALogP 1.27, HBA 8, HBD 1, PSA 100.13, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.Cl
InChIKey: KEGLWZCLIHCDGU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.51, ALogP 3.21, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): COC(=O)c1ccc(N2C(=O)CC(N3CCC(n4c(O)nc5ccccc54)CC3)C2=O)cc1
InChIKey: KFAVZMHCPWCCKM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.48, ALogP 2.5, HBA 8, HBD 1, PSA 104.97, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CC(C2=C(O)OC(C)(C)OC2=O)=NC3CCC1.Cl
InChIKey: KWCIOCBHARWRHO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 3.86, HBA 6, HBD 1, PSA 73.05, QED 0.78
Compound (SMILES): Cc1cccc(OCc2nc(C#N)c(NCCN(C)C)o2)c1
InChIKey: RCPZMLIOKSOKKV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 300.36, ALogP 2.41, HBA 6, HBD 1, PSA 74.32, QED 0.85
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)c3c([nH]c(C(=O)OC(C)C)c3C)C2)c1
InChIKey: VQFZAKZPMPGVMR-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 371.43, ALogP 3.82, HBA 5, HBD 1, PSA 77.62, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2F)cc1Cl
InChIKey: PXQDULFVCYBPCL-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 279.7, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): c1ccc(OCc2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIKey: OGBLILIOLBZJAL-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 322.39, ALogP 3.22, HBA 6, HBD 0, PSA 52.3, QED 0.74
Compound (SMILES): COc1ccc2cc(C(=O)N3CCCCCC3)sc(=O)c2c1OC
InChIKey: ZVGIGYPSULULCS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.44, ALogP 3.29, HBA 5, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): O=C1CC(NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3
InChIKey: HKZPPLCWYCSMAM-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 287.19, ALogP 1.72, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2ccc(-c3ccco3)nn2)c1
InChIKey: MSKVALZWSZVWBK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.42, ALogP 3.48, HBA 7, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3sc(N4CCCC4)nc3Cl)C2)c(OC)c1
InChIKey: ODSCDQNPGKQODT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450, ALogP 4.51, HBA 7, HBD 0, PSA 54.9, QED 0.58
Compound (SMILES): CN1C(=O)C(c2c(O)[nH]c3ccccc23)=NC1=S
InChIKey: VFVXTOGEZPJYSM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.29, ALogP 1.42, HBA 3, HBD 2, PSA 68.69, QED 0.76
Compound (SMILES): O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1cc(Cl)ccc1O
InChIKey: MXQICMILTNIQOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.96, ALogP 3.54, HBA 9, HBD 3, PSA 112.5, QED 0.35
Compound (SMILES): Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)C2CC2)c1C(N)=O
InChIKey: SUSGPICSIHLDDT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.42, ALogP 2.82, HBA 5, HBD 2, PSA 90.65, QED 0.86
Compound (SMILES): Cc1cc(O)nc(N=C(N)Nc2cccc3ccccc23)n1
InChIKey: PVPGTXRVDLUENJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.33, ALogP 2.7, HBA 4, HBD 3, PSA 96.42, QED 0.5
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2ccccc2)cc1NC(=S)NC(=O)c1ccccc1
InChIKey: AMKYWMQFCWYGEM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 448.57, ALogP 4.25, HBA 4, HBD 4, PSA 82.26, QED 0.45
Compound (SMILES): Cc1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1
InChIKey: RXFTYAQFRROLFJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.28, ALogP 3.84, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CC(C)(C)C1CCc2nc(NC(=O)Cc3cn4ccsc4n3)sc2C1
InChIKey: KFBVOBSSVMIIJU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.54, ALogP 4.18, HBA 6, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccccc3)n2)cc1
InChIKey: VBQGDNHDZHBCOX-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 471.61, ALogP 5.77, HBA 6, HBD 1, PSA 75.01, QED 0.33
Compound (SMILES): CCOC(=O)CCn1nc(-c2ccc(Cl)cc2)cc1N
InChIKey: VEUBUUBOAJQCEE-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 293.75, ALogP 2.74, HBA 5, HBD 1, PSA 70.14, QED 0.86
Compound (SMILES): O=C(O)C1CCCN1S(=O)(=O)c1ccc2nc(O)c(O)nc2c1
InChIKey: HZTSOTGWOQPWON-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.33, ALogP 0.28, HBA 7, HBD 3, PSA 140.92, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2cccnc2)cc1
InChIKey: KUBWVAOXDYUKSX-UNOMPAQXSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 377.47, ALogP 3.54, HBA 4, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccccc1
InChIKey: KPLCKCHMPZEXRK-ZROIWOOFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.18, ALogP 2.91, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): COCC(C)NC1=NN=C(c2cc(C)n(Cc3ccccc3Cl)c2C)CS1
InChIKey: VERXCDZMLMBGMO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.97, ALogP 4.24, HBA 6, HBD 1, PSA 50.91, QED 0.78
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1ncn2CCCc1ccccc1
InChIKey: DIBIBYKBUTWGCT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.32, ALogP 1.06, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): O=C(NC(N1CCCC1)C(Cl)(Cl)Cl)c1ccccc1
InChIKey: AOYGMEPSXVHVNP-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.63, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COC(=O)c1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: RUDCAABJKWXMEH-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 462.5, ALogP 2.85, HBA 7, HBD 0, PSA 89.29, QED 0.52
Compound (SMILES): CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2cc(C)cc(C)c2)o1
InChIKey: WOZSZIIBTULLMD-UDWIEESQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466.49, ALogP 2.95, HBA 8, HBD 1, PSA 115.15, QED 0.3
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)c(OC)c1
InChIKey: KCKUFHPOVUCTLK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 519.6, ALogP 3.15, HBA 7, HBD 2, PSA 131.11, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(SC(F)F)cc1
InChIKey: QLSZORZNCHPJQZ-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. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 501.51, ALogP 5.07, HBA 7, HBD 1, PSA 90.93, QED 0.22