lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN(C)C1CCCCC1
InChIKey: NXIJSMJOXVJASK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.87, ALogP 3.81, HBA 4, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccccc2)C(C(C)=O)=C(C)N1
InChIKey: GYFCYDCZAGQMGY-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 356.45, ALogP 3.27, HBA 6, HBD 1, PSA 79.19, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)NC2CCCCC2)=C(C#N)C1c1ccco1
InChIKey: BFRIHGBQKRUYGQ-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 491.61, ALogP 4.86, HBA 7, HBD 2, PSA 104.36, QED 0.51
Compound (SMILES): Cc1cc(Cl)ccc1NNC(=O)CCc1ccccc1
InChIKey: GXCXLBVGYMXYKA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.78, ALogP 3.72, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCc1ccc(OCC(=O)NC(=S)Nc2cccc(CO)c2)c(Br)c1
InChIKey: KRLGCBSRYIXFIP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.33, ALogP 3.4, HBA 4, HBD 3, PSA 70.59, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)Oc2ccccc2C)cc1
InChIKey: HPDZAERUTAMUFS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 256.3, ALogP 3.15, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCc2ccccc2)cc1
InChIKey: HXOBYALENINJQU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.55, ALogP 5.49, HBA 6, HBD 1, PSA 51.97, QED 0.39
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2cccs2)NC(S)=N1
InChIKey: VPZSLFFCHYIEJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.48, ALogP 3.9, HBA 4, HBD 3, PSA 53.49, QED 0.74
Compound (SMILES): COC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)C(C(=O)OC)C1c1cccc(OC)c1
InChIKey: UEBDQFADFHLIGO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.49, ALogP 4.38, HBA 6, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1
InChIKey: WMJZITXAXMNGCH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 249.32, ALogP 3.43, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(CC3CCCO3)C2=O)cc1
InChIKey: JMMZNRHHHLCSTO-ATVHPVEESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.44, ALogP 2.17, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCCC2)cc1
InChIKey: FSRPGXPIQAPNGK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.52, ALogP 4.5, HBA 4, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): O/C(=C(\C([S-])=Nc1cccc2ccccc12)[n+]1ccccc1)c1cccs1
InChIKey: OZEFAMBSYYPBJZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.52, ALogP 5.35, HBA 4, HBD 1, PSA 36.47, QED 0.17
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(NCc3ccc(S(N)(=O)=O)cc3)nc21
InChIKey: PVUPFCGNQRTPCN-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 530.64, ALogP 1.93, HBA 10, HBD 4, PSA 187.98, QED 0.25
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: VRGPZIXENFWGJU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.31, ALogP 3.09, HBA 6, HBD 2, PSA 110.57, QED 0.51
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCC(=O)O)ccc21
InChIKey: KPWDSUNGLGSLIG-ZHZULCJRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.46, ALogP 3.3, HBA 4, HBD 3, PSA 100.43, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(Cl)cc1
InChIKey: XSQDEOJNULNBPG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 512.97, ALogP 2.92, HBA 8, HBD 1, PSA 107.19, QED 0.49
Compound (SMILES): CCN(C(=O)CSc1nc2ccccc2c(=O)n1CCOC)C1CCS(=O)(=O)C1
InChIKey: WMFYYUZELVONNC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.56, ALogP 1.17, HBA 8, HBD 0, PSA 98.57, QED 0.45
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccncc2)ccc1N1CCCC1
InChIKey: ABIAKGBNPLWPNO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.54, ALogP 3.74, HBA 6, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CC(C)OC(C)C1
InChIKey: OPYHRWXSUISEBZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.55, ALogP 3.7, HBA 7, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1ccc(F)cc1
InChIKey: VJYSEJWWFBZTJB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 431.85, ALogP 4.44, HBA 5, HBD 1, PSA 72.92, QED 0.58
Compound (SMILES): Cc1ccc(C)n1NC(=O)c1ccccc1Cl
InChIKey: KEFGYICFAOCNFB-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 248.71, ALogP 3.14, HBA 2, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): Sc1nnc(-c2ccc(Br)cc2)n1-c1ccc2c(c1)OCCO2
InChIKey: WVCKCCUIIGPPNB-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.26, ALogP 3.76, HBA 6, HBD 1, PSA 49.17, QED 0.68
Compound (SMILES): C=CCn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccco2)c2ccccc21
InChIKey: IMCKPAWAXOWZJN-BHMRXRLUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.39, ALogP 3.57, HBA 6, HBD 2, PSA 109.19, QED 0.37
Compound (SMILES): O=c1cc(CN2CCN(CCO)CC2)c2cc3c(cc2o1)CCC3
InChIKey: NQIWHYVNHNVKIQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.41, ALogP 1.39, HBA 5, HBD 1, PSA 56.92, QED 0.86
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)N1N=C2/C(=C/c3ccc(OC)cc3)CCCC2C1c1ccc(OC)cc1
InChIKey: TZCDPJMXJYOUEA-HEHNFIMWSA-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 547.68, ALogP 5.33, HBA 9, HBD 1, PSA 102.07, QED 0.36
Compound (SMILES): CCOC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: LSNQTZDZIAOMCI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92446 nM (pChEMBL 4.033999919891357)
Descriptors: MW 292.34, ALogP 1.69, HBA 5, HBD 0, PSA 51.24, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)N2CCCCCC2)cc1C
InChIKey: GHQDFIOBDCKPNG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 246.35, ALogP 3.71, HBA 1, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1cccc(O)c1
InChIKey: POBPERKDABMFOH-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 270.32, ALogP 1.61, HBA 6, HBD 3, PSA 119.85, QED 0.71
Compound (SMILES): CC(C)N1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21
InChIKey: JQVDKZGPMNGDQC-PGMHBOJBSA-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 407.47, ALogP 4.68, HBA 4, HBD 0, PSA 55.2, QED 0.46
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3nc[nH]n3)C2=O)cc1C
InChIKey: OAGZOOCUGVUJKM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.36, ALogP 1.85, HBA 5, HBD 1, PSA 78.95, QED 0.88
Compound (SMILES): Cn1c(Cc2ccccc2)nnc1SCCC(=O)Nc1ccccc1
InChIKey: JCTOJZDTUSLUGV-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 352.46, ALogP 3.53, HBA 5, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CCNC(=O)c3cnc(C)cn3)C2=O)cc(OC)c1OC
InChIKey: DRKHTTYOXUKJMY-MFOYZWKCSA-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 458.5, ALogP 2.28, HBA 9, HBD 1, PSA 119.95, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3cccnc3)sc2c1
InChIKey: OXAAGHUGMQGVNE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.35, ALogP 2.9, HBA 5, HBD 2, PSA 83.98, QED 0.78
Compound (SMILES): CNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC(F)(F)F)n1
InChIKey: UEXZTHUKFXWLPD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 344.25, ALogP 2.51, HBA 8, HBD 2, PSA 115.1, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1ccc(Br)o1
InChIKey: WLGDEQDNCRILHR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 334.98, ALogP 4.6, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): COC(=O)c1ccc(NC(=O)CNCc2ccncc2)cc1.O=C(O)C(=O)O
InChIKey: QZWDNOPUFVBYPK-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 299.33, ALogP 1.6, HBA 5, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): Clc1ccc2[nH]c(-c3ccccc3)cc2c1
InChIKey: GQGZSWYJDNGSBE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.69, ALogP 4.49, HBA 0, HBD 1, PSA 15.79, QED 0.63
Compound (SMILES): Cc1cc(C)cc(NC(S)=NC2CC3CCCC(C2)N3CC(C)C)c1
InChIKey: ZGIWEUNNIIBBHF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.58, ALogP 5.04, HBA 2, HBD 2, PSA 27.63, QED 0.45
Compound (SMILES): CC(C)c1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccccc1
InChIKey: FIKKMCDXXDNJBD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.36, ALogP 3.62, HBA 5, HBD 0, PSA 65.1, QED 0.53
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NC1CCS(=O)(=O)C1
InChIKey: BJMKIKCZKLDBKX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.55, ALogP 0.9, HBA 7, HBD 1, PSA 126.92, QED 0.61
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2ccccc2N2CCN(C)CC2)c1
InChIKey: QOKAIPLCDPHDIW-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 381.52, ALogP 3.89, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): CO/C=C/C#CC1(O)CCN(C)CC1
InChIKey: IZDLWDMGIRBDIA-ONNFQVAWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 195.26, ALogP 0.61, HBA 3, HBD 1, PSA 32.7, QED 0.49
Compound (SMILES): Cc1ccccc1OCCN1C(=O)NC2(CCc3ccccc32)C1=O
InChIKey: CGBHZOQTXXEOOA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.39, ALogP 2.77, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CC1CCC(=C(C#N)C(=O)Nc2cccc(Cl)c2)CC1
InChIKey: YSOJKPRPOVGNOM-QINSGFPZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.78, ALogP 4.31, HBA 2, HBD 1, PSA 52.89, QED 0.65
Compound (SMILES): CCCc1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: QGGVMIGISLLAKU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.49, ALogP 4.17, HBA 7, HBD 1, PSA 82.3, QED 0.69
Compound (SMILES): C=CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIKey: PHRSQZZPVYWUJA-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 10791 nM (pChEMBL 4.96999979019165)
Descriptors: MW 439.52, ALogP 4.26, HBA 8, HBD 1, PSA 92.62, QED 0.44
Compound (SMILES): CC1(C)[N+]([O-])=CC(c2ccccc2)=[N+]([O-])C1(C)C
InChIKey: ZRCIUCJSFWRXTL-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 246.31, ALogP 2.14, HBA 2, HBD 0, PSA 52.14, QED 0.56
Compound (SMILES): Cc1cc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1C
InChIKey: XGUYKNWCDOOQFE-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 400.89, ALogP 5.05, HBA 4, HBD 3, PSA 74.5, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1-c1nc(N3CCOCC3)ncc1CC2
InChIKey: WURWSPXKJVUPKN-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 348.41, ALogP 1.97, HBA 7, HBD 0, PSA 68.96, QED 0.71
Compound (SMILES): CC(=O)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
InChIKey: MURPMLGCJLQEGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.79, ALogP 4.26, HBA 4, HBD 2, PSA 67.16, QED 0.51
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)C1
InChIKey: WGGOVHOLYQXTNQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 404.54, ALogP 2.37, HBA 5, HBD 1, PSA 84.3, QED 0.72
Compound (SMILES): CN1CCc2c(n(CC(O)CNCc3ccccc3)c3ccccc23)C1=O.Cl
InChIKey: YQRNKLAEAYDMJI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 363.46, ALogP 2.42, HBA 4, HBD 2, PSA 57.5, QED 0.71
Compound (SMILES): CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c(CN2CCOCC2)c1O
InChIKey: AKJZEMOOIFNPJR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.49, ALogP 3.75, HBA 7, HBD 1, PSA 80.73, QED 0.52
Compound (SMILES): C=CCSC1=Nc2sccc2C2=NC(=O)CN12
InChIKey: UJHBLSGKRDPGGZ-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 263.35, ALogP 2.26, HBA 5, HBD 0, PSA 45.03, QED 0.77
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1c(OCC)n(CC)c2ccccc12
InChIKey: OHGSVGPEOIZQDE-QBFSEMIESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.37, ALogP 3.53, HBA 5, HBD 0, PSA 64.25, QED 0.46
Compound (SMILES): CN(CC#CCC(c1ccccc1)c1ccccc1)C(C)(C)C.Cl
InChIKey: FTGFAZCXPJMQLX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.47, ALogP 4.94, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1ccc(Nc2nccc3c2nnn3C)cc1
InChIKey: KWHPMDHUMCXZTQ-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 255.28, ALogP 2.12, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): Cc1ccccc1NC(=O)C1c2cccc[n+]2CC(=O)N1Cc1ccc2c(c1)OCO2.[I-]
InChIKey: MCDJIQSJPCKZIN-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 416.46, ALogP 2.73, HBA 4, HBD 1, PSA 71.75, QED 0.66
Compound (SMILES): CC(=O)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1ccco1
InChIKey: GKOJHBVVRMOYJR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.33, ALogP 5.66, HBA 5, HBD 1, PSA 78.93, QED 0.41
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1cccs1
InChIKey: MDPSKKPTMJIIKO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.42, ALogP 4.31, HBA 4, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): Cc1[nH]c2ccccc2c1C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: UQYJDANMNQCJSQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.45, ALogP 3.99, HBA 4, HBD 2, PSA 74.79, QED 0.53
Compound (SMILES): CN(CCO)c1[nH]cnc2ncnc1-2
InChIKey: XJCMZTOWWCAPAV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 193.21, ALogP -0.27, HBA 5, HBD 2, PSA 77.93, QED 0.7
Compound (SMILES): CCNC(S)=Nc1cc(OCC)c(NC(=O)c2cccs2)cc1OCC
InChIKey: LFCOEQGAPUUBFT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 393.53, ALogP 4.32, HBA 5, HBD 3, PSA 71.95, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIKey: SOXJLDCBILLMNE-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 360.84, ALogP 3.08, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)cc1OC
InChIKey: LPNHFMYVRCKDFF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.55, ALogP 4.67, HBA 7, HBD 0, PSA 77.69, QED 0.47
Compound (SMILES): Cc1cnc(C(=O)Nc2nccs2)cn1
InChIKey: FGEWVMQUDIVVTO-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 220.26, ALogP 1.49, HBA 5, HBD 1, PSA 67.77, QED 0.83
Compound (SMILES): COc1ccc(CNCCC(c2ccc(OC(C)C)cc2)C(C)C)cc1OC
InChIKey: AKKNPBZYGGQDLY-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.55, ALogP 5.41, HBA 4, HBD 1, PSA 39.72, QED 0.53
Compound (SMILES): COc1cccc(-n2c([S-])c(C(=O)Nc3ccc(C(F)(F)F)cc3)[n+]3ccccc23)c1
InChIKey: UHHSMCNGQOBHPD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.45, ALogP 4.4, HBA 4, HBD 1, PSA 47.36, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1O
InChIKey: MVFSHTAYNVHTEH-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.27, ALogP 1.16, HBA 7, HBD 1, PSA 90.13, QED 0.83
Compound (SMILES): CCOC(=O)C1CCCN(Cc2cc(Br)ccc2OC)C1
InChIKey: JVSBYEKOSZSRFP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.26, ALogP 3.23, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1
InChIKey: GYNRRXBYAWRAFE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 426.45, ALogP 3.84, HBA 8, HBD 1, PSA 102.1, QED 0.6
Compound (SMILES): CCOc1ccc(C(C)=O)cc1CN1C(=O)NC(C)(C2CC2)C1=O
InChIKey: AIOXMOVBORSNDP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.38, ALogP 2.51, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CC(C1CC2CCC1C2)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N
InChIKey: NIVUXOQOVIGZAB-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 336.44, ALogP 2.9, HBA 4, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): O=C(c1cc(F)ccc1F)C1CCCN(C(=O)c2ccc(F)cc2Cl)C1
InChIKey: FDQUKMCTDNZDLH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.78, ALogP 4.49, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CXARFMJANQCVPK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.85, ALogP 4.47, HBA 5, HBD 0, PSA 79.83, QED 0.47
Compound (SMILES): COc1cccc2cc(C(=O)Oc3ccccc3)c(=O)oc12
InChIKey: RPPTVBJLZKRJIB-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 296.28, ALogP 3.02, HBA 5, HBD 0, PSA 65.74, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIKey: VHMYIAKACMDGPH-GQCTYLIASA-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 332.33, ALogP 4.33, HBA 4, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)NN=C1CCCCCC1
InChIKey: ZKDPNBJZTOCEDP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.85, ALogP 4.26, HBA 3, HBD 1, PSA 41.46, QED 0.51
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1nnc(S)s1
InChIKey: KVHHIDWBDMEORU-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 308.34, ALogP 1.37, HBA 8, HBD 2, PSA 90.02, QED 0.56
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cc(=O)n(C)c(=O)n2C)o1
InChIKey: ISGFWZFWXJRSSK-VOTSOKGWSA-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 289.29, ALogP 0.64, HBA 6, HBD 1, PSA 86.24, QED 0.84
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)c(CN3CCOCC3)n2c1
InChIKey: SAHSVSGSWGJFCC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.4, ALogP 3.14, HBA 4, HBD 0, PSA 29.77, QED 0.74
Compound (SMILES): CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nccn3C)cc2s1
InChIKey: NVZRRLSPURDPFK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.63, ALogP 3.72, HBA 8, HBD 1, PSA 80.12, QED 0.5
Compound (SMILES): CCOc1ccccc1OCCOc1ccccc1CC
InChIKey: SFIKESVVEYMJBS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.37, ALogP 4.11, HBA 3, HBD 0, PSA 27.69, QED 0.68
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCCCc3ccccc3)ccc21
InChIKey: IONOPGBSFYELOB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.47, ALogP 2.07, HBA 7, HBD 1, PSA 107.61, QED 0.42
Compound (SMILES): N#Cc1cc(Sc2ccccn2)c(Sc2ccccn2)cc1C#N
InChIKey: UUGSCYUTQYOBLN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.44, ALogP 4.52, HBA 6, HBD 0, PSA 73.36, QED 0.69
Compound (SMILES): Cc1cc(C)c(NC(=O)CN2CCN(C)CC2)c(C)c1
InChIKey: PXVVMMJYWALWCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.4, ALogP 1.8, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C3\CCCC3=O)cc2)n1
InChIKey: VFWOMRXZZMWXKP-SDNWHVSQSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.45, ALogP 2.94, HBA 6, HBD 2, PSA 101.05, QED 0.78
Compound (SMILES): Nc1ncnc(Sc2ccccc2)c1[N+](=O)[O-]
InChIKey: PDLJHTDPXHISGM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.27, ALogP 2.12, HBA 6, HBD 1, PSA 94.94, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(-c3cc(C)ccc3O)[nH]n2)cc1
InChIKey: FAXASVFSGHQOHP-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 280.33, ALogP 3.77, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1C[S+]([O-])CC(=O)NCc1ccccc1Cl
InChIKey: PXSYIRBLPXVXBL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.35, ALogP 4.52, HBA 4, HBD 1, PSA 78.19, QED 0.55
Compound (SMILES): COc1cc(NC(C)=O)c2ncccc2c1[N+](=O)[O-]
InChIKey: LFMFPPMRNZXSJO-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.24, ALogP 2.11, HBA 5, HBD 1, PSA 94.36, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)/C=C/c1ccccc1
InChIKey: LNZVIVRBCLFATO-OUKQBFOZSA-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 406.47, ALogP 3, HBA 5, HBD 3, PSA 96.26, QED 0.35