lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc(CC(=O)c2ccccc2)cs1
InChIKey: HGJJQHRXALWIFN-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 260.32, ALogP 2.53, HBA 4, HBD 1, PSA 59.06, QED 0.86
Compound (SMILES): COc1cc(C)nc(N(C)C(C)=O)n1
InChIKey: GTHFIEFOTRNHIU-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 195.22, ALogP 0.78, HBA 4, HBD 0, PSA 55.32, QED 0.7
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCCCC1
InChIKey: CZXSDSOXCTZOMZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.31, ALogP 2.54, HBA 3, HBD 0, PSA 63.45, QED 0.62
Compound (SMILES): COc1ccc(OCCn2cncn2)cc1
InChIKey: JBUKUIBTDBRRAD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 219.24, ALogP 1.37, HBA 5, HBD 0, PSA 49.17, QED 0.76
Compound (SMILES): O=C(NCCCN1CCOCC1)C1Cc2c(ccc3ccccc23)O1
InChIKey: KYKOQRACRGXGOG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.42, ALogP 1.98, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): CCC(C)n1c(SCC(=O)NC(=O)c2cccn2C)nc2ccccc2c1=O
InChIKey: GOECCRQYFHHARW-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 398.49, ALogP 2.75, HBA 7, HBD 1, PSA 85.99, QED 0.51
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(O)cc2)c1C
InChIKey: XNUJROILWFEOKB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.43, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccncc3)CC2)c1C
InChIKey: QAKJFBSDYIJMOI-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 401.53, ALogP 3.35, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): COc1ccc(COc2ccccc2C(=O)NCc2ccccc2)cc1F
InChIKey: VMAHOQPEWRGEON-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.4, ALogP 4.34, HBA 3, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): Cn1c(C(O)c2ccc(Cl)cc2)nc(Cl)c1Cl
InChIKey: MPKCTYCUBUKBLY-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 291.56, ALogP 3.46, HBA 3, HBD 1, PSA 38.05, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(Cl)c3)CC2)cc1
InChIKey: UDAXTMIGDCPMAK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.96, ALogP 3.09, HBA 4, HBD 0, PSA 66.92, QED 0.63
Compound (SMILES): Fc1ccc(C2N3CCCN23)cc1
InChIKey: VAJNOCXPXNUTBB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 178.21, ALogP 1.76, HBA 2, HBD 0, PSA 6.02, QED 0.6
Compound (SMILES): O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: JAOBNIFIMMUVEX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.47, ALogP 1.35, HBA 5, HBD 1, PSA 103.17, QED 0.73
Compound (SMILES): N=c1nc(SCCC(=O)O)ss1
InChIKey: NCUAKUWJWFYWMG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 222.32, ALogP 1.25, HBA 6, HBD 2, PSA 74.04, QED 0.59
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(COCc2cccc(C(F)(F)F)c2)Cc2ccccc2)CC1
InChIKey: JXAONWJSQJAAHE-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 579.45, ALogP 6.51, HBA 3, HBD 0, PSA 49.85, QED 0.31
Compound (SMILES): CC(SCC(=O)Nc1ccccc1)c1nc(O)c2ccccc2n1
InChIKey: FABKXIXBDZMVHG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.42, ALogP 3.77, HBA 5, HBD 2, PSA 75.11, QED 0.74
Compound (SMILES): CC(C)Cn1c(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc21
InChIKey: NNRMNROCGLUOBU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.6, ALogP 4.65, HBA 6, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): COc1ccccc1Nc1ncccc1C(=O)O
InChIKey: BEXZOAJWOZFOSM-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 244.25, ALogP 2.53, HBA 4, HBD 2, PSA 71.45, QED 0.86
Compound (SMILES): CCOC(=O)COn1c(=O)c(=O)n(O)c2ccccc21
InChIKey: HZBLTXVXNLXMJD-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 280.24, ALogP -0.61, HBA 8, HBD 1, PSA 99.76, QED 0.46
Compound (SMILES): O=C(NC(=S)Nn1cnnc1)c1ccccc1Cl
InChIKey: UIPRUDPMZMYSHK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.73, ALogP 1.19, HBA 5, HBD 2, PSA 71.84, QED 0.81
Compound (SMILES): CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1
InChIKey: FLRXYRNGQMXICL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 527.63, ALogP 3.9, HBA 8, HBD 1, PSA 115.01, QED 0.35
Compound (SMILES): CCOc1ccc(N(Cc2cc3cc(OC)ccc3nc2O)S(C)(=O)=O)cc1
InChIKey: RZTOGRDBIVGQDC-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 402.47, ALogP 3.31, HBA 6, HBD 1, PSA 88.96, QED 0.65
Compound (SMILES): CCc1ccc[n+](OC(=O)N(C)C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: ICRLQCDUDJODMO-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 514.48
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: NVOYGYDZFZNVQB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.45, ALogP 3.17, HBA 7, HBD 1, PSA 118.16, QED 0.43
Compound (SMILES): c1ccc(CN(Cc2ccccc2)c2ncnc3c2nnn3Cc2ccccc2)cc1
InChIKey: DZDJBDRNNSCYAC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.49, ALogP 4.48, HBA 6, HBD 0, PSA 59.73, QED 0.4
Compound (SMILES): CN=C(S)N=CNOCc1c(Cl)cccc1Cl
InChIKey: BDGOUCVQKISTTA-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 292.19, ALogP 2.96, HBA 2, HBD 2, PSA 45.98, QED 0.29
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2cccn2C)C1=O
InChIKey: QIUXKGAQDNVCKQ-NTMALXAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.27, ALogP 0.67, HBA 4, HBD 1, PSA 71.41, QED 0.49
Compound (SMILES): COc1ccc(C(OC(=O)c2ccco2)C(=O)NC2CCCCC2)cc1
InChIKey: WKNHHNNDRZBVHK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.41, ALogP 3.64, HBA 5, HBD 1, PSA 77.77, QED 0.8
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N1CCN(Cc2ccccc2)CC1
InChIKey: MBCIKLANSDAENL-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 359.93, ALogP 4.38, HBA 2, HBD 1, PSA 18.84, QED 0.5
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)NC1=NCCS1
InChIKey: YUHCNTAYJYZXBF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.34, ALogP 0.89, HBA 5, HBD 1, PSA 78.84, QED 0.84
Compound (SMILES): COc1ccc(CNCc2c(F)cccc2F)cc1OC.O=C(O)C(=O)O
InChIKey: VDWNWJBGFFNGIV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 293.31, ALogP 3.27, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(F)cc1
InChIKey: WDFNXEQNOIUFEP-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 243.28, ALogP 2.8, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: LCOSEPUJCNLFNC-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 443.48, ALogP 1.33, HBA 6, HBD 1, PSA 113.09, QED 0.67
Compound (SMILES): N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: LGKFHNLYIAOFSR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 457.58, ALogP 2.3, HBA 6, HBD 1, PSA 106.4, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1.[Br-]
InChIKey: WDAAYNDVOVLMBT-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.33, ALogP 3.32, HBA 1, HBD 0, PSA 20.95, QED 0.52
Compound (SMILES): CCOC(=O)C1CCCN(c2c(N3CCN(C)CC3)c(=O)c2=O)C1
InChIKey: NVCRZKDNBVONIF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 335.4, ALogP -0.19, HBA 7, HBD 0, PSA 70.16, QED 0.56
Compound (SMILES): COC(=O)c1cc(C(=O)Nn2cnnc2)cc([N+](=O)[O-])c1
InChIKey: WNVRMXOEZDLNPF-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 2367 nM (pChEMBL 5.630000114440918)
Descriptors: MW 291.22, ALogP 0.36, HBA 8, HBD 1, PSA 129.25, QED 0.49
Compound (SMILES): CCCNC(=O)c1csc(Nc2cccc3ccccc23)n1
InChIKey: DBADXOQEVUNXBR-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 311.41, ALogP 4.18, HBA 4, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): COc1ccc(C(=O)Nc2ccnn2C2CCN(C(C)CSC)CC2)cc1
InChIKey: DMTYRECJOFDUEU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.54, ALogP 3.53, HBA 6, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): CN1C=CC=C/C1=C1/SC(=S)N(Cc2ccccc2)C1=O
InChIKey: SOEBRWNWZYYKDJ-YPKPFQOOSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 314.44, ALogP 3.27, HBA 4, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)OCc2ccco2)cc1
InChIKey: WQWKVPHFOYOOPQ-PDGQHHTCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.36, ALogP 3.4, HBA 6, HBD 1, PSA 90.91, QED 0.51
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1
InChIKey: IYOXVCAEXKVEAD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 413.91, ALogP 3.19, HBA 5, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cc1c(OCc2ccccc2)c(=O)ccn1Cc1ccc(F)cc1
InChIKey: MGQCVVPFYUSVHA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.37, ALogP 3.92, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3cccs3)C(=O)NC2=S)cc1
InChIKey: CHHLHFPUVAGRDH-UKTHLTGXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.42, ALogP 2.59, HBA 5, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CC1CCCN(CCCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1
InChIKey: FNCOTTGNHYDPJI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.61, ALogP 0.67, HBA 7, HBD 1, PSA 108.49, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\C=C\c1ccccc1OC)C2=O
InChIKey: QNWDCJDPNUAPFW-UNKWGXRISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.39, ALogP 4.47, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): O=C1/C(=C/Nc2ccc(O)cc2)c2ccccc2C(=O)N1c1nccs1
InChIKey: YVYLVRBHXNUVOG-LFIBNONCSA-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 363.4, ALogP 3.49, HBA 6, HBD 2, PSA 82.53, QED 0.42
Compound (SMILES): Oc1ccc(C2N=C(c3ccccc3)NC(c3ccccc3)=N2)cc1
InChIKey: IMZUDHOIMQSWBU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.39, ALogP 3.89, HBA 4, HBD 2, PSA 56.98, QED 0.77
Compound (SMILES): COCCn1cc(C(=O)N2CCN(C)CC2)c2c3ccccc3n(C)c2c1=O
InChIKey: VWXCEHHIUPRJME-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.46, ALogP 1.53, HBA 6, HBD 0, PSA 59.71, QED 0.69
Compound (SMILES): O=c1c2ccccc2nnn1CSc1ccc2c(c1)OCCO2
InChIKey: WHQOSELLCBRGMN-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 327.37, ALogP 2.31, HBA 7, HBD 0, PSA 66.24, QED 0.69
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1
InChIKey: FGWFOXWRPRARCN-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 338.41, ALogP 2.85, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(OCC(O)CNC23CC4CC(CC(C4)C2)C3)c(Cl)c1)N1CCOCC1
InChIKey: QCMZFCTUSGZVHX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.05, ALogP 2.66, HBA 6, HBD 2, PSA 88.1, QED 0.59
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)on1)N1CCCc2ccccc21
InChIKey: ZSGQAIHSLREKGR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.35, ALogP 3.64, HBA 4, HBD 1, PSA 66.57, QED 0.78
Compound (SMILES): CC(C)CNc1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1
InChIKey: RRKWSLZZRDUQPN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.41, ALogP 0.66, HBA 10, HBD 1, PSA 107.29, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cnc(O)nc2O)c1
InChIKey: ZWKUNWXSPMQDAF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 396.38, ALogP -0.07, HBA 9, HBD 3, PSA 159.02, QED 0.57
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1NCc1ccc(C#N)cc1
InChIKey: DKLYAPIDKKCSDJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.34, ALogP 3.71, HBA 4, HBD 1, PSA 53.64, QED 0.8
Compound (SMILES): CC(=O)Nc1sc2c(c1C(c1ccc(F)cc1)N1CCOCC1)CCCC2
InChIKey: DGMQUDXLVBFQRT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 388.51, ALogP 4.15, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: CNFHGQXRVXBRRD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.29, ALogP 3.84, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): N#C/C(=C/Nc1cc(C(F)(F)F)ccc1Cl)C(N)=S
InChIKey: KIVQWEADWULZRF-WAYWQWQTSA-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 305.71, ALogP 3.46, HBA 3, HBD 2, PSA 61.84, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1OC
InChIKey: XIDGMHKEUAJYRQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.36, ALogP 3.83, HBA 6, HBD 1, PSA 92.44, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2ccccc2Br)n1
InChIKey: IBAYUEXXOZGRRE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.15, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCc1ccc(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)cc1
InChIKey: KHGLXEIEMQBFOQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.5, ALogP 4.47, HBA 4, HBD 0, PSA 47.34, QED 0.79
Compound (SMILES): COc1cc(CCC(=O)N2CCN(c3ncccn3)CC2)cc(OC)c1OC
InChIKey: IZWFEFXBQPYFAX-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 386.45, ALogP 1.78, HBA 7, HBD 0, PSA 77.02, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(C)s2)cc1
InChIKey: VOTJXKGREVATRD-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 346.41, ALogP 3.2, HBA 5, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): O=C(Nc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(F)C1O)c1ccccc1
InChIKey: GWEDRNOEFWYKJH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.45, ALogP 2.53, HBA 9, HBD 2, PSA 128.46, QED 0.41
Compound (SMILES): Cl.Fc1ccc(CNCc2ccc3c(c2)OCO3)cc1
InChIKey: YSSRJWSXWVMZJW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.28, ALogP 2.84, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCc2ccccc21
InChIKey: ONAXCCAQGGRGFY-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 313.27, ALogP 2.71, HBA 5, HBD 0, PSA 106.59, QED 0.64
Compound (SMILES): Cc1ccc(-c2nnc(/C=C/c3ccccc3)o2)cc1
InChIKey: WZCMQJAODHOAGA-FMIVXFBMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl
InChIKey: AVIGRFVAIULLAQ-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 286.72, ALogP 3.03, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(Br)cc1Br
InChIKey: BSUQKXHDEVLSER-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.08, ALogP 5.01, HBA 2, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): CCC(C)c1ccc(NC(S)=NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IHLQVRGYCNKFET-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.59, ALogP 5.56, HBA 2, HBD 2, PSA 27.63, QED 0.39
Compound (SMILES): Cc1cc(C)c(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)c(C)c1
InChIKey: BBPBEYQEPZSXDB-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 2904 nM (pChEMBL 5.539999961853027)
Descriptors: MW 489.65, ALogP 5.11, HBA 6, HBD 1, PSA 80.12, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc3ccccc32)c([N+](=O)[O-])c1
InChIKey: HFGGVSGJWJQNBD-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 327.3, ALogP 1.99, HBA 7, HBD 1, PSA 112.18, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(-c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)c2C)cc1
InChIKey: MLYPFNIVZTYTNC-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 586.74, ALogP 3.14, HBA 8, HBD 1, PSA 118.02, QED 0.45
Compound (SMILES): O=C(CSC1=NNC(c2ccccn2)S1)Nc1ccccc1
InChIKey: QQXUHMOOSXZQGF-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 330.44, ALogP 3.06, HBA 6, HBD 2, PSA 66.38, QED 0.9
Compound (SMILES): CC(c1nc(O)c2ccccc2n1)N(C)CCOc1ccc(Cl)cc1
InChIKey: XGIAWOBGAUDYKE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.84, ALogP 4.06, HBA 5, HBD 1, PSA 58.48, QED 0.72
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1C
InChIKey: YBGBIHSBTZCMJH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.54, ALogP 2.51, HBA 6, HBD 1, PSA 93.41, QED 0.63
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(O)cc1C(=O)O
InChIKey: NWAWFHOTDRDYFJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.22, ALogP 4.19, HBA 4, HBD 3, PSA 95.86, QED 0.49
Compound (SMILES): O=C(CSc1nccc(O)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: WSNZYCUINUKZRO-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 410.48, ALogP 0.93, HBA 8, HBD 2, PSA 121.72, QED 0.53
Compound (SMILES): COCCCNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12
InChIKey: DBXHCWFOTFURMR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.37, ALogP 1.32, HBA 6, HBD 1, PSA 78.79, QED 0.77
Compound (SMILES): COCCCN=C(S)NC1CC2CCCC(C1)N2Cc1cccs1
InChIKey: WMNKEZCPEGKKRS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.58, ALogP 3.55, HBA 4, HBD 2, PSA 36.86, QED 0.33
Compound (SMILES): Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccccc3Cl)c2c1C
InChIKey: LNGPQXPVWLDELB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.97, ALogP 6.37, HBA 5, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): NC(S)=Nc1cccc2[nH]ccc12
InChIKey: VJWGIYAKXYJQPN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 191.26, ALogP 2.04, HBA 1, HBD 3, PSA 54.17, QED 0.36
Compound (SMILES): Cc1cc(C)c2cccc(N)c2n1
InChIKey: YRONTRGVBHTTPM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 172.23, ALogP 2.43, HBA 2, HBD 1, PSA 38.91, QED 0.62
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21
InChIKey: VJWMAOJEQFHFSF-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 72413 nM (pChEMBL 4.139999866485596)
Descriptors: MW 498.65, ALogP 2.7, HBA 5, HBD 1, PSA 90.03, QED 0.63
Compound (SMILES): CN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: QSZDQVNEGPHQNT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.49, ALogP 0.96, HBA 9, HBD 2, PSA 131.38, QED 0.43
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccccn1
InChIKey: WFRHFWGYIKABKP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.38, ALogP 2.77, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): COc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)cc1
InChIKey: PSEBWSHGDNBMOH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.56, ALogP 4.31, HBA 8, HBD 0, PSA 74.83, QED 0.28
Compound (SMILES): COc1cc2cc(C(=O)NCCc3ccccc3)[nH]c2cc1OC
InChIKey: HOYZZXUDFUNPRC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 324.38, ALogP 3.16, HBA 3, HBD 2, PSA 63.35, QED 0.73
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(OC)c(OC)c2)cnc1C#N
InChIKey: PZPBNGVKXRPJJV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.31, ALogP 2.21, HBA 7, HBD 0, PSA 94.33, QED 0.78
Compound (SMILES): CCn1ncc(Br)c1C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIKey: MPFMIFFTLBLJEZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.18, ALogP 3.13, HBA 5, HBD 1, PSA 90.06, QED 0.68
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2cccc(O)c2)N1c1ccccn1
InChIKey: MAMKLLKTURPWDI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.36, ALogP 3.64, HBA 5, HBD 1, PSA 83.64, QED 0.58
Compound (SMILES): NCCN1CCN(CCN)CC1
InChIKey: PAOXFRSJRCGJLV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 172.28, ALogP -1.48, HBA 4, HBD 2, PSA 58.52, QED 0.54
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2[nH]nc3ccccc23)c(C)n1CC1CCCO1
InChIKey: VNMVVAMUCHDYCT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 381.43, ALogP 3.2, HBA 6, HBD 1, PSA 86.21, QED 0.52
Compound (SMILES): COc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCC4)cc2)cc1.[Br-]
InChIKey: CCJVJCMODDXGDN-UHFFFAOYSA-M
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 335.39, ALogP 2.07, HBA 5, HBD 0, PSA 60.89, QED 0.53
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCN3CCOCC3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: OUQGKBAYDZZSIA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.66, ALogP 5.01, HBA 5, HBD 0, PSA 49.85, QED 0.61