lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)NC1CCCC1
InChIKey: PTFDOLWJHKUXFE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.84, ALogP 1.75, HBA 7, HBD 1, PSA 94.7, QED 0.72
Compound (SMILES): COc1cccc(C(=O)OCc2ccccc2C#N)c1O
InChIKey: HAMMYERVLAOCML-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.28, ALogP 2.63, HBA 5, HBD 1, PSA 79.55, QED 0.87
Compound (SMILES): Clc1ccc(CN2CCCCCCC2)cc1
InChIKey: JLBYTIIALXZRKA-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 237.77, ALogP 4.11, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C#CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C
InChIKey: IJOYYGFIORIFJG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 326.45, ALogP 3.64, HBA 6, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): CCN(CC)C(=O)CSc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2
InChIKey: KZRGYFKZZHVCIP-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 399.56, ALogP 4.26, HBA 5, HBD 0, PSA 55.32, QED 0.54
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1
InChIKey: YRTFWNHPCYLUTP-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 517.59, ALogP 1.86, HBA 8, HBD 2, PSA 147.66, QED 0.48
Compound (SMILES): CCCCOc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1
InChIKey: VHOQPRKYKGCREX-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 319.4, ALogP 3.08, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cn1
InChIKey: PCRZAIHKXNCRHL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.17, ALogP 3.58, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2n(C)c1=O
InChIKey: KECXYNJOPPYALX-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 311.77, ALogP 4.06, HBA 3, HBD 0, PSA 39.07, QED 0.67
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIKey: ZFMFSBIZXBEXOO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.44, ALogP 0.61, HBA 7, HBD 0, PSA 93.64, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
InChIKey: LACYVQTZFLNCGK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.36, ALogP 3, HBA 5, HBD 2, PSA 101.34, QED 0.43
Compound (SMILES): COc1cccc(C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)c1
InChIKey: WBWIEGZLTOOIER-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.47, ALogP 3.92, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccc2c(c1)OCO2
InChIKey: CESJYCBWFKONSK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.4, ALogP 2.87, HBA 7, HBD 1, PSA 86.48, QED 0.67
Compound (SMILES): CSc1cccc(-n2c(C)cc(C(N)=O)c2C)c1
InChIKey: MKVCPIFDQISPHT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.36, ALogP 2.91, HBA 3, HBD 1, PSA 48.02, QED 0.86
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cc(C(=O)c4ccccc4C)c[nH]3)CC2)c(C)c1
InChIKey: QFJJVBPLUHYZEM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.51, ALogP 4.13, HBA 3, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): Cc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1
InChIKey: LERXTCLQTPYQQZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.36, ALogP 2.49, HBA 4, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): CCCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: MMOFBPZVDNNXQR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.32, ALogP 0.7, HBA 6, HBD 1, PSA 98.23, QED 0.87
Compound (SMILES): O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2)c1ccc2c(c1)OCO2
InChIKey: JJSUSKPIFPKIDZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.86, ALogP 3.27, HBA 6, HBD 1, PSA 88.44, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: MSBNVBNEXQTGJU-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.35, ALogP 2.22, HBA 4, HBD 2, PSA 91.92, QED 0.77
Compound (SMILES): CCn1c(NC(=O)c2nn(C)cc2Br)nc2ccccc21
InChIKey: SPOKXYVWOLREHC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.2, ALogP 2.8, HBA 5, HBD 1, PSA 64.74, QED 0.79
Compound (SMILES): COc1ccc(CCNc2oc(COc3ccccc3Cl)nc2C#N)cc1OC
InChIKey: FBPXJIMGABNPIR-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 413.86, ALogP 4.45, HBA 7, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): COc1cc(S(=O)(=O)n2nnc3ccccc32)c(OC)cc1Cl
InChIKey: OYAORDJKGQUPNL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.79, ALogP 2.34, HBA 7, HBD 0, PSA 83.31, QED 0.72
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCCCC1
InChIKey: WOMJILJLYXUCTA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.98, ALogP 6.12, HBA 4, HBD 1, PSA 36.36, QED 0.4
Compound (SMILES): CC(C)Cc1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: OYUBKWRMJYTDLM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.47, ALogP 1.91, HBA 8, HBD 0, PSA 82.67, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: QCGPRAFFLKMLQO-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 478.98, ALogP 4.81, HBA 6, HBD 2, PSA 101.57, QED 0.43
Compound (SMILES): O=C(c1ccc2[nH]cnc2c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: INLGQRYVZPHZMK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.8, ALogP 3.59, HBA 4, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)N3CCOCC3)c(C)o2)cc1OC
InChIKey: LEVDFSLYRMRROG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.48, ALogP 1.77, HBA 7, HBD 0, PSA 97.09, QED 0.64
Compound (SMILES): O=C(CCc1nc(-c2ccccc2F)no1)NCCc1ccccc1Cl
InChIKey: HZSHPSGJNQFGRE-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 373.82, ALogP 3.82, HBA 4, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): COCCNc1nc(-c2cc3ccccc3o2)cs1
InChIKey: AAQZGOOBPBBYOB-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 274.35, ALogP 3.61, HBA 5, HBD 1, PSA 47.29, QED 0.72
Compound (SMILES): COc1ccc(-c2noc(-c3ccoc3C)n2)cc1OC
InChIKey: DANIGVONHMEPIM-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 286.29, ALogP 3.32, HBA 6, HBD 0, PSA 70.52, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)c1
InChIKey: MESIDAFQUYUKTR-XZOQPEGZSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67538 nM (pChEMBL 4.170000076293945)
Descriptors: MW 415.49, ALogP 3.21, HBA 4, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): Cc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCCCC1
InChIKey: AWYWCTJFPAMLOD-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 371.53, ALogP 2.91, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NNS(=O)(=O)c2ccccc2)cc1OC
InChIKey: XJRDOEOPKPQRNH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.37, ALogP 1.33, HBA 5, HBD 2, PSA 93.73, QED 0.78
Compound (SMILES): CCCCC1=NN2C(=N)/C(=C/c3c[nH]c4ccccc34)C(=O)N=C2S1
InChIKey: LIAUXDITIXTKBZ-NXHHHXCLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.44, ALogP 3.98, HBA 4, HBD 2, PSA 84.67, QED 0.82
Compound (SMILES): COCCNc1nc2nonc2nc1N(C)CCC1CCCCO1
InChIKey: FYGONSSBAVIFHX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.4, ALogP 1.47, HBA 9, HBD 1, PSA 98.43, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1Cl
InChIKey: SBWDODULRGKQPX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 423.92, ALogP 2.46, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): Cc1nc2sc(C(c3ccco3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1
InChIKey: GTIVCMRNNXEBGP-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 429.93, ALogP 3.96, HBA 8, HBD 1, PSA 70.04, QED 0.53
Compound (SMILES): Cl.c1ccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)cc1
InChIKey: GEAOOIVRFUJBPR-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 320.4, ALogP 3.96, HBA 5, HBD 2, PSA 59.07, QED 0.74
Compound (SMILES): Cn1c(C(=O)NCCC2=CCCCC2)cc2c(=O)n3ccccc3nc21
InChIKey: RQUTUHZADOXIRE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.42, ALogP 2.81, HBA 5, HBD 1, PSA 68.4, QED 0.74
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCc2ccccn2)c(C)c1
InChIKey: RCBXQALFHNNNPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.39, ALogP 2.49, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CCNc1nc(C)c2cc(Br)c(=O)n(CC)c2n1
InChIKey: ANZAZFFINQEQTC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.18, ALogP 2.31, HBA 5, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): C#CC(C)(C)NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC
InChIKey: KFKKPPHCCNOGAS-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 391.5, ALogP 0.85, HBA 8, HBD 1, PSA 90.92, QED 0.56
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)c1
InChIKey: WWGQZUBMGLERMF-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 422.51, ALogP 2.25, HBA 6, HBD 2, PSA 113.62, QED 0.67
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(N)=O)n2CCc2ccccc2)cc1
InChIKey: VYJZEFBJRCPZNJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.51, ALogP 3.02, HBA 6, HBD 2, PSA 85.83, QED 0.56
Compound (SMILES): Cc1c(Cl)cccc1NC(=S)NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIKey: ZODNQJUCKOXFTA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.88, ALogP 3.15, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/N1CCN(C(=O)c2ccco2)CC1
InChIKey: OEFUDZPAMJZGSB-NTCAYCPXSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.35, ALogP 2.13, HBA 6, HBD 1, PSA 86.1, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: MRIFOKYGWLMXGX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.5, ALogP 2.38, HBA 5, HBD 2, PSA 100.73, QED 0.63
Compound (SMILES): C[C@H]1O[C@@H](OC2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)CC2OC(C)(C)OC21
InChIKey: FDZGGUZEWBKPAY-BWSRQWESSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 574.71, ALogP 3.58, HBA 9, HBD 2, PSA 120.75, QED 0.29
Compound (SMILES): CC(C)C1CC(CCN2CCCCC2)(c2ccccc2)CCO1.Cl
InChIKey: FDPVIRBLUZLVKL-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 315.5, ALogP 4.64, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN(C)c1ccc(NC(=S)c2ccccn2)cc1
InChIKey: ZBJITVXQTCIXHW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.36, ALogP 2.94, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIKey: FPEKMONGJKUQQK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.4, ALogP 2.72, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccc(Br)cc12
InChIKey: LZLBRWWWEBHEDO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.13, ALogP 3.96, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): Cc1cc(C(F)(F)F)n(-c2nc(-c3ccccc3)c(CC(=O)O)s2)n1
InChIKey: WSOPRNHDAVUOMT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.35, ALogP 3.95, HBA 5, HBD 1, PSA 68.01, QED 0.76
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1nnnn1C1CCCC1)C1CCCC1)OCCO3
InChIKey: GKHUQDRFHVFTHY-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 450.54, ALogP 3.76, HBA 9, HBD 1, PSA 98.42, QED 0.61
Compound (SMILES): C=CCNc1nc(-c2cccs2)c(CC(=O)O)s1
InChIKey: BYDMLKKSJVJHPA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.37, ALogP 3.1, HBA 5, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): COc1ccc(CC(=O)OCc2cc3cccc(C)c3nc2O)cc1
InChIKey: RLAIKSUXIOPUKI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 3.54, HBA 5, HBD 1, PSA 68.65, QED 0.72
Compound (SMILES): O=C1OC(Nc2ccc(F)c([N+](=O)[O-])c2)c2ccccc21
InChIKey: ICQCAQCYXUOKNN-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 288.23, ALogP 3.02, HBA 5, HBD 1, PSA 81.47, QED 0.53
Compound (SMILES): Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc(N(C)C)cc1
InChIKey: VNGKFEPVHILHKS-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 13635 nM (pChEMBL 4.869999885559082)
Descriptors: MW 536.66, ALogP 2.88, HBA 8, HBD 3, PSA 143.88, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)nc1
InChIKey: KRPDNYNRUVMPRP-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 309.33, ALogP 2.3, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): Cc1ccc2c(C)c(C(=O)N3CCN(c4cnccn4)CC3)oc2c1C
InChIKey: XBAQFAGFTASZMC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.42, ALogP 3.11, HBA 5, HBD 0, PSA 62.47, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(S)=NCCCn1ccnc1
InChIKey: NLKIDXSQAVTNEL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.53, ALogP 2.23, HBA 5, HBD 2, PSA 79.59, QED 0.33
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)c1
InChIKey: BYODQVDXQYGARU-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 374.44, ALogP 4.22, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccccc2)CC1
InChIKey: BEXJZKUDUSGFCP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.4, ALogP 3.03, HBA 6, HBD 0, PSA 68.04, QED 0.7
Compound (SMILES): COc1ccc(-n2c(=O)c3c4c(sc3n(CC(N)=O)c2=O)CCCCC4)cc1
InChIKey: FFCFUWKUMYURSY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.47, ALogP 1.98, HBA 7, HBD 1, PSA 96.32, QED 0.68
Compound (SMILES): COCCN1CCN(C(=O)CCc2nnc(-c3ccsc3)o2)CC1
InChIKey: NTAZSVIUGDMQIG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.44, ALogP 1.52, HBA 7, HBD 0, PSA 71.7, QED 0.75
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)no1
InChIKey: SZUWGHCWHZDEDS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.86, ALogP 3.45, HBA 6, HBD 2, PSA 110.53, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCC(C(=O)NCc2ccc(C)cc2)CC1
InChIKey: KSIRQDUIBOJIRW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.52, ALogP 1.91, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1)NN1C(=O)C2C3C=CC(C3)[C@@H]2C1=O
InChIKey: HFGOINWUZNEOPB-LGJUIHJDSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.33, ALogP 1.07, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C(O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1
InChIKey: HBNOSXCFGXWLCL-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 445.29, ALogP 4.53, HBA 4, HBD 3, PSA 91.57, QED 0.51
Compound (SMILES): CCCCC(=O)Nc1cccc(-c2nn3c(C)nnc3s2)c1
InChIKey: GVNIDECRYVVCAI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.4, ALogP 3.29, HBA 6, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): CCNc1nc(NC(C)C)nc(N(C#N)CC)n1
InChIKey: BMYVFEXJRSMHKX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 249.32, ALogP 1.43, HBA 7, HBD 2, PSA 89.76, QED 0.58
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)o1)Nc1nncs1
InChIKey: LTTWBRZUSVGKBH-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 320.36, ALogP 1.71, HBA 9, HBD 1, PSA 106.69, QED 0.71
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1
InChIKey: VDUBOQBUCQLZCK-JZJYNLBNSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 477.65, ALogP 2.91, HBA 7, HBD 1, PSA 71.11, QED 0.3
Compound (SMILES): CN1OCC2Cn3c(nc4ccccc43)C21
InChIKey: WLQWNUVRBLSSCJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 215.26, ALogP 1.58, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): FC(F)(F)c1cc(-c2cccs2)nc2cc(-c3cccs3)nn12
InChIKey: PQOJHAATGCYINC-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 351.38, ALogP 5.21, HBA 5, HBD 0, PSA 30.19, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)CC1
InChIKey: NMFCIDSUVHJYEQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 496.64, ALogP 2.84, HBA 8, HBD 0, PSA 85.49, QED 0.42
Compound (SMILES): COc1cc(SC)ccc1C(=O)NCCc1ccccc1
InChIKey: CGLVUVZPSOYVLL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.41, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: VJFAQMABISBHKW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.33, ALogP 1.35, HBA 6, HBD 2, PSA 116.95, QED 0.78
Compound (SMILES): CCOCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: MDZQQAHLWRWCBQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.4, ALogP 1.86, HBA 8, HBD 1, PSA 128.5, QED 0.58
Compound (SMILES): Cc1cc(-c2nnc(CSc3nnc(NC(=O)c4ccc(C(C)(C)C)cc4)s3)o2)ccc1[N+](=O)[O-]
InChIKey: ZIZHUKPOIDEYJK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.6, ALogP 5.65, HBA 10, HBD 1, PSA 136.94, QED 0.14
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)on3)C2=O)cc1OC
InChIKey: CWFHKAXLHFBLGL-RIYZIHGNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.42, ALogP 2.68, HBA 8, HBD 1, PSA 110.97, QED 0.73
Compound (SMILES): O=C(CSc1n[nH]c2c3cc(F)ccc3nc-2n1)NCc1ccc(F)cc1
InChIKey: JPUWSXPDTLNQGO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.4, ALogP 3.14, HBA 5, HBD 2, PSA 83.56, QED 0.52
Compound (SMILES): O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NCc1ccccc1
InChIKey: YDEYLPIOKFIQKY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.86, ALogP 3.42, HBA 2, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): O=C(NCCC[C@H]1CN2C(=NC[C@@H]2C2CCCCC2)N1CCc1ccc(Cl)c(Cl)c1)C1CCC1
InChIKey: AISQFGWPSVARMU-WIOPSUGQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 505.53, ALogP 5.54, HBA 4, HBD 1, PSA 47.94, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCN2CCOCC2)cc1
InChIKey: AFLHKXKIHZKSTC-CLCOLTQESA-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 518.57, ALogP 3.77, HBA 7, HBD 2, PSA 126.95, QED 0.18
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccccc3)c(C(=O)Nc3cccnc3)s2)c1
InChIKey: IHRKPLHOARWQRE-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 386.48, ALogP 5.51, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2nonc2C)cc1
InChIKey: JPEYNVFTDNEJBJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 267.31, ALogP 1.51, HBA 5, HBD 0, PSA 76.3, QED 0.84
Compound (SMILES): COc1ccccc1CNC(=O)Cn1cccc1C(=O)c1ccccc1C
InChIKey: OGWHKUMVUQQVSA-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 362.43, ALogP 3.35, HBA 4, HBD 1, PSA 60.33, QED 0.66
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: DKMZNLLUOHHFOR-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 313.19, ALogP 3.99, HBA 3, HBD 2, PSA 58.95, QED 0.88