lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc3ccccc3o2)CC1
InChIKey: DTDNFRNLMXYTEA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.51, ALogP 3.23, HBA 5, HBD 2, PSA 77.82, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1C
InChIKey: HEKARDFGUYQQBP-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 336.39, ALogP 2.36, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc[nH]1
InChIKey: CJVNSMIQIHINFO-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 360.44, ALogP 4.24, HBA 5, HBD 1, PSA 63.57, QED 0.41
Compound (SMILES): COCCn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: IYYXHZZNRSYNIR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.43, ALogP 2.12, HBA 7, HBD 1, PSA 105.7, QED 0.53
Compound (SMILES): N#C/C(=C1\C(=O)Nc2ccccc21)c1nc2ccccc2[nH]1
InChIKey: PDKQOSVCFXIPLV-RVDMUPIBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 286.29, ALogP 2.95, HBA 3, HBD 2, PSA 81.57, QED 0.53
Compound (SMILES): Cc1cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)c(C)n1-c1ccccc1
InChIKey: KPVBFKMOHYGSGJ-WBIXSPHCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.5, ALogP 4.37, HBA 5, HBD 1, PSA 73.81, QED 0.79
Compound (SMILES): CCOc1ccc(CCNC(=O)CCN2C(=O)COc3ccccc32)cc1OCC
InChIKey: UGHUEQBDEHQQSU-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 412.49, ALogP 2.96, HBA 5, HBD 1, PSA 77.1, QED 0.65
Compound (SMILES): CCCCc1nnc(NC(=O)C2=COCCO2)s1
InChIKey: MBSDBHHGYGGLPD-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 269.33, ALogP 1.71, HBA 6, HBD 1, PSA 73.34, QED 0.88
Compound (SMILES): Cn1nc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c2ccccc2c1=O
InChIKey: BOAXTODKKRSSTF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 379.39, ALogP -0.61, HBA 8, HBD 1, PSA 124.43, QED 0.7
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CCCCC3)ccc21
InChIKey: CUEIRJIMQJTMDM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.4, ALogP 2.02, HBA 4, HBD 2, PSA 83.96, QED 0.84
Compound (SMILES): Nc1ccccc1C(=O)Nc1cccc2ccccc12
InChIKey: RYYOPTIXOPRDBT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.31, ALogP 3.67, HBA 2, HBD 2, PSA 55.12, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccco2)cc1
InChIKey: MZLGTQLSLUPHCM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.53, ALogP 1.19, HBA 6, HBD 2, PSA 117.95, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)NNS(=O)(=O)c2ccccc2)c(C)c1
InChIKey: JJSCBORKRKWOAV-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 375.45, ALogP 2.03, HBA 4, HBD 3, PSA 104.37, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCc2ccc(Br)cc2)cc1
InChIKey: HIFHGKVLTJBZBC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.2, ALogP 3.76, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): S=C(NCc1ccccc1)N1CCc2ccccc2C1
InChIKey: VDWIELGMIISZQV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.41, ALogP 3.12, HBA 1, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): COc1ccc(C(c2nnnn2C2CCCC2)N2CCC(C)CC2)cc1.Cl
InChIKey: RGMHOHKYNTYALI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.49, ALogP 3.62, HBA 6, HBD 0, PSA 56.07, QED 0.82
Compound (SMILES): CN(C)c1nnnn1-c1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1
InChIKey: WONUSPZVDHVGJD-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 384.75, ALogP 3.59, HBA 7, HBD 0, PSA 68.96, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2ccc(C)cc2)cc1
InChIKey: QCIRWMOQVZRRTA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.47, ALogP 2.09, HBA 4, HBD 4, PSA 116.4, QED 0.41
Compound (SMILES): COc1c(N2CCN(C(S)=NCc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: RJUHANIGRUFSBE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 524.62, ALogP 4.18, HBA 6, HBD 2, PSA 87.37, QED 0.29
Compound (SMILES): C=CCn1c(C)cc(-c2csc(NC)n2)c1C
InChIKey: MGQQQJKEVSUSJX-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 247.37, ALogP 3.46, HBA 4, HBD 1, PSA 29.85, QED 0.84
Compound (SMILES): CN(C)CCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O
InChIKey: PGMXKFSHQDHIFQ-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 451.55, ALogP 2.43, HBA 7, HBD 1, PSA 87.54, QED 0.44
Compound (SMILES): CSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)COC(C)(C)C3
InChIKey: HCPJKQSNKKPWGV-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 367.47, ALogP 3.66, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): CC(C)OC(=O)c1ccc(OC(=O)c2cccnc2)cc1
InChIKey: OZBUFEKZQCAQSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 285.3, ALogP 2.87, HBA 5, HBD 0, PSA 65.49, QED 0.64
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCCC4)c(C)n(C)c3C)CC2)cc1
InChIKey: YYKDEHNFVSIXEQ-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 472.61, ALogP 2.59, HBA 6, HBD 0, PSA 82.93, QED 0.62
Compound (SMILES): Nc1cc2nsnc2cc1Br
InChIKey: CDEJXRZSAIZTRF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.09, ALogP 2.04, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(-c2csc(C)n2)c1C
InChIKey: BYQXQKBNDFCLQQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.35, ALogP 3.24, HBA 4, HBD 1, PSA 54.98, QED 0.87
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccccc1Sc1ccccc1
InChIKey: HHTRYBGRJCWQTR-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 353.87, ALogP 5.67, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CC(=O)N(C)c1nnc(-c2ccccn2)s1
InChIKey: FHBMELAPKQZBIK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 234.28, ALogP 1.58, HBA 5, HBD 0, PSA 58.98, QED 0.79
Compound (SMILES): CCCCNC(=O)c1cc(-c2ccc(OC)cc2)on1
InChIKey: KXEQQNRLLKRZND-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.32, ALogP 2.88, HBA 4, HBD 1, PSA 64.36, QED 0.82
Compound (SMILES): O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1
InChIKey: VFOJARAWXFZJMA-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 484.67, ALogP 3.34, HBA 6, HBD 1, PSA 92.78, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CCn2ccc([N+](=O)[O-])n2)nc1
InChIKey: KJUXIRCQRUGOKE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.27, ALogP 1.52, HBA 6, HBD 1, PSA 102.95, QED 0.66
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NN=C1CCCC1
InChIKey: PBINXCCCJXMKMA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.31, ALogP 2.3, HBA 4, HBD 1, PSA 58.76, QED 0.84
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(Cl)cccc2s1.Cl
InChIKey: BVJSPHHMIDQHHO-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 445.97, ALogP 4.71, HBA 6, HBD 0, PSA 54.9, QED 0.53
Compound (SMILES): COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc(Cl)c1O
InChIKey: BVBPRGNUPNRKEN-UKTHLTGXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.84, ALogP 5.18, HBA 4, HBD 2, PSA 79.65, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)OC(C)CN1CCN(C)CC1.Cl
InChIKey: TWAIDLZJTFLZCM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.38, ALogP 1.49, HBA 5, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3cc(C)ccn3c2=O)cc1
InChIKey: MWYMANQQXPIBJJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.35, ALogP 1.94, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C1NN=C(CSc2nnc(S)s2)CS1
InChIKey: WCDRXGICLMMUMK-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 278.41, ALogP 1.73, HBA 8, HBD 2, PSA 67.24, QED 0.65
Compound (SMILES): COc1ccccc1N1C(=O)C2C(C(=O)c3ccccc3)=NN(c3ccccc3OC)C2C1=O
InChIKey: ZUZQEZAJBSNUGJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 455.47, ALogP 3.32, HBA 7, HBD 0, PSA 88.51, QED 0.42
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(O)cc1
InChIKey: BGOIEOKYTMPKEO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.3, ALogP 2.1, HBA 7, HBD 2, PSA 128, QED 0.47
Compound (SMILES): Cc1oc(-c2cccc3ccccc23)nc1CN1CCC[C@H]1CO
InChIKey: ZGMLVNIVMSDCIH-INIZCTEOSA-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 322.41, ALogP 3.76, HBA 4, HBD 1, PSA 49.5, QED 0.79
Compound (SMILES): Cn1cccc1CNC(=O)Nc1ccccc1
InChIKey: SXAJRAZUIULYEN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 229.28, ALogP 2.35, HBA 2, HBD 2, PSA 46.06, QED 0.83
Compound (SMILES): COc1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)c(OC)c1
InChIKey: OPTHBFSEGGYQHX-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 326.31, ALogP 3.3, HBA 7, HBD 1, PSA 99.41, QED 0.57
Compound (SMILES): O=C(COC(=O)CCSc1ccccc1Cl)Nc1ccc(F)cc1F
InChIKey: YGKIIKBZYWNHOG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.82, ALogP 4.28, HBA 4, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)Nc1ccccc1F
InChIKey: AGZGXFFVXGTAGS-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 310.78, ALogP 4.52, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): COC(=O)C1Sc2nc(O)sc2C(c2ccc(Cl)cc2)C1C(=O)OC
InChIKey: LXGQUFZYANWWRC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.88, ALogP 3.07, HBA 8, HBD 1, PSA 85.72, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=Nc2ccc(C(=O)N3CCCCC3)cc2)cc1
InChIKey: LNBOYXKVWUAFFX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.54, ALogP 2.99, HBA 4, HBD 3, PSA 104.86, QED 0.4
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1
InChIKey: JYGIRNNTSYDSCV-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 404.49, ALogP 2.79, HBA 5, HBD 2, PSA 93.73, QED 0.71
Compound (SMILES): COc1ccc(CN2CCN(C(=O)COc3ccc4ccccc4c3)CC2)c(OC)c1
InChIKey: ASVUGFSTHMYMMZ-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 420.51, ALogP 3.58, HBA 5, HBD 0, PSA 51.24, QED 0.58
Compound (SMILES): CCN1CCN(CC(=O)NC2CCCCC2)C(=O)C1=O
InChIKey: UWOLWXPKWTVIBJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.36, ALogP 0.13, HBA 3, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): Cc1ccc(C)c(OCC(=O)NC2CCCCCC2)c1
InChIKey: NBFSOBNXELOGNI-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 275.39, ALogP 3.52, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCC(C)(C)NC(=O)COc1ccc(C(=O)c2ccccc2)cc1
InChIKey: BLVIQYSBQXUEIO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.41, ALogP 3.6, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1NC(=O)c1cccs1
InChIKey: HVJFGURIZZJNFK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.5, ALogP 4.27, HBA 5, HBD 3, PSA 79.46, QED 0.53
Compound (SMILES): CCc1nnc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)s1
InChIKey: DKELKMQNSSEVBM-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.46, ALogP 4.21, HBA 6, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1
InChIKey: NCJQKGAMIKLLJP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.5, ALogP 3.28, HBA 6, HBD 2, PSA 92.89, QED 0.58
Compound (SMILES): CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)CSc2nnnn2-c2ccccc2)CC1
InChIKey: UJTBNWQANRAKFT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 495.61, ALogP 2.06, HBA 11, HBD 1, PSA 119.52, QED 0.39
Compound (SMILES): CN1/C(=C\C(=O)c2cccnc2)Sc2ccccc21
InChIKey: GIPJCFAHAXFZET-OQLLNIDSSA-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 268.34, ALogP 3.35, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): CCC(c1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)o1)N(C)C
InChIKey: HHKODPGQVZDKJM-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 388.45, ALogP 2.86, HBA 9, HBD 1, PSA 110.18, QED 0.58
Compound (SMILES): COc1ccc(Cn2c(CCC(=O)O)nc3cccnc32)cc1
InChIKey: XMVSTUOBFUCFGQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 311.34, ALogP 2.51, HBA 5, HBD 1, PSA 77.24, QED 0.76
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(C)(=O)=O)cc1
InChIKey: OGNRZEJSWOCNDO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.49, ALogP 2.82, HBA 5, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)O)c1)C2=O
InChIKey: RJYHDINDBBSSFD-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 36970 nM (pChEMBL 4.429999828338623)
Descriptors: MW 332.32, ALogP 3.04, HBA 4, HBD 1, PSA 87.57, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: JYNGOOSRWKANQM-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 18370 nM (pChEMBL 4.739999771118164)
Descriptors: MW 498.95, ALogP 3.65, HBA 7, HBD 2, PSA 119.39, QED 0.42
Compound (SMILES): CCSC1=NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: RHTRHCCLRYQCJS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 327.43, ALogP 1.76, HBA 5, HBD 1, PSA 78.84, QED 0.91
Compound (SMILES): Cc1csc(NC(=O)COCC(=O)O)c1-c1nc2ccccc2s1
InChIKey: PDNQAICCZHPLFL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6449 nM (pChEMBL 5.190000057220459)
Descriptors: MW 362.43, ALogP 3.37, HBA 6, HBD 2, PSA 88.52, QED 0.7
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)NC3CCS(=O)(=O)C3)nc2-c2ccc(C)cc2)cc1
InChIKey: HWDZSGPSTLYIQY-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 468.6, ALogP 3.22, HBA 7, HBD 1, PSA 101.91, QED 0.55
Compound (SMILES): OCc1cn(-c2ccccc2)nn1
InChIKey: UBFOXHGJGFQOFV-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 175.19, ALogP 0.76, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): CC1CCN(C(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)CC1
InChIKey: DIOLCYXJHXLDMX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.42, ALogP 1.61, HBA 6, HBD 0, PSA 73.02, QED 0.84
Compound (SMILES): COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: ZJTSYYRVMQIOTN-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.51, ALogP 2.97, HBA 7, HBD 2, PSA 96.13, QED 0.5
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccccc1F
InChIKey: JAKLKHIASZNQMS-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 327.4, ALogP 2.98, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(NNc1nc2c(F)cccc2s1)c1ccc(F)cc1
InChIKey: SKOWDZXXNBZAFI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.31, ALogP 3.33, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)cc1
InChIKey: MGZKOQQEWZCQOA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.39, ALogP 3.24, HBA 5, HBD 2, PSA 97.49, QED 0.77
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)CCc4ccccn4)C3)ccc2c1
InChIKey: VPVJRVWCHZULAI-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 402.49, ALogP 4.3, HBA 4, HBD 0, PSA 59.5, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(C)cccc3cc2C#N)no1
InChIKey: TYPYMKANCJARFQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.39, ALogP 3.44, HBA 6, HBD 1, PSA 91.81, QED 0.73
Compound (SMILES): Cc1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1
InChIKey: GNQXSGMBDVUTOI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.52, ALogP 3.98, HBA 6, HBD 1, PSA 78.25, QED 0.63
Compound (SMILES): O=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: LBDLOHYNNFRLSD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.38, ALogP 2.51, HBA 6, HBD 1, PSA 88.18, QED 0.68
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(C3CCCCC3)n2N)c(OC)c1
InChIKey: TXIMJJFQPQZBJG-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 376.48, ALogP 3.03, HBA 8, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): O=C(NNc1cccc(Cl)n1)c1ccccc1CC[N+](=O)[O-]
InChIKey: LTXWDWPZWRRTLB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.74, ALogP 2.31, HBA 5, HBD 2, PSA 97.16, QED 0.48
Compound (SMILES): CC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)CC(c2ccccc2)CC1=O
InChIKey: QXGYKXWFAPHPGA-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 400.52, ALogP 4.91, HBA 3, HBD 2, PSA 61.96, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: WAUBPIYCKFHHSE-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 5144 nM (pChEMBL 5.289999961853027)
Descriptors: MW 331.79, ALogP 3.9, HBA 5, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: JQNACLIZFMFLSZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.51, ALogP 2.95, HBA 8, HBD 0, PSA 75.69, QED 0.36
Compound (SMILES): Cc1ccc2nc(O)c(CNC(C)(C)C)cc2c1
InChIKey: HOZUKIFSZBTIBO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.34, ALogP 3.14, HBA 3, HBD 2, PSA 45.15, QED 0.85
Compound (SMILES): COc1cccc(-c2noc(-c3ccc(Br)o3)n2)c1
InChIKey: UNBQJKNRUZDGIP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.13, ALogP 3.77, HBA 5, HBD 0, PSA 61.29, QED 0.73
Compound (SMILES): Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1F
InChIKey: WERYBLQJNJVGPJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.31, ALogP 3.59, HBA 6, HBD 2, PSA 94.58, QED 0.72
Compound (SMILES): Cc1c(C(=O)NCc2cccs2)oc2ccc(Br)cc12
InChIKey: NTTLBRHHNLAXFE-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 350.24, ALogP 4.5, HBA 3, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIKey: PAUDCRRTTNNTCQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 403.46, ALogP 2.06, HBA 6, HBD 2, PSA 110.41, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3ccccc23)cc1
InChIKey: CVQQNBXOWZZNLO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 261.32, ALogP 4.4, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIKey: AJFDOWZKGXBNBX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.33, ALogP 4.04, HBA 3, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): COc1cccc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)c1
InChIKey: LWJYCGCUKJOZSM-JCMHNJIXSA-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 369.42, ALogP 4.73, HBA 3, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): CC1CCC(NC(=O)C2(C)CCC(=O)N2Cc2cccnc2)CC1
InChIKey: KCLXGEMGMBJJNP-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 329.44, ALogP 2.66, HBA 3, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): Cc1ccc(C(=O)NCC2CCCO2)o1
InChIKey: LOEPXJNSYHXUIJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 209.24, ALogP 1.5, HBA 3, HBD 1, PSA 51.47, QED 0.82
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2ccccn2)C1
InChIKey: OCXJZUGQNMHQPR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 338.45, ALogP 3.47, HBA 4, HBD 0, PSA 42.43, QED 0.76