lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: IWQQXEQUSUYYEP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.42, ALogP 1.2, HBA 6, HBD 1, PSA 126.85, QED 0.6
Compound (SMILES): CN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1
InChIKey: WGUYWVGIMBTAJT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.42, ALogP 3.4, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](C2CCCCC2)[C@H]1CCCO
InChIKey: OVGPSTMSQDBZRQ-PQNGQFLHSA-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 401.55, ALogP 4.16, HBA 4, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): CC(C)=CC(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIKey: HVLFRIRQIAHIQY-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 268.7, ALogP 2.18, HBA 4, HBD 1, PSA 68.29, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1S(N)(=O)=O
InChIKey: FJVILZQEWYWREL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.92, ALogP 1.21, HBA 8, HBD 3, PSA 187.8, QED 0.34
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(S(=O)(=O)NCC(C)C)cc2)cn1
InChIKey: FPQAOKWQGQNEHI-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.43, ALogP 1.97, HBA 5, HBD 2, PSA 101.05, QED 0.83
Compound (SMILES): CN(C)C(CNc1ncnc2sc3c(c12)CCCCC3)c1ccco1
InChIKey: UTCLMQXWTSEECY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.5, ALogP 4.27, HBA 6, HBD 1, PSA 54.19, QED 0.69
Compound (SMILES): Cc1ccc(SC(C)C(=O)NC2CC2)cc1
InChIKey: XKEGMAMQSXUCGO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 235.35, ALogP 2.75, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(CCn1cnnn1)Nc1ccc(F)cc1
InChIKey: MSAIMQHNXQBXFX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 235.22, ALogP 0.84, HBA 5, HBD 1, PSA 72.7, QED 0.85
Compound (SMILES): CCOC(=O)NC1(Nc2ccc(Cl)cn2)Oc2ccccc2O1
InChIKey: SLFJWBYSKUDTQA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.75, ALogP 2.98, HBA 6, HBD 2, PSA 81.71, QED 0.84
Compound (SMILES): O=C(COc1cccc(Oc2ccccc2)c1)Nc1ccc(SC(F)F)cc1
InChIKey: ACQKYASSCYGQKI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.43, ALogP 5.81, HBA 4, HBD 1, PSA 47.56, QED 0.48
Compound (SMILES): O=C(NCCCn1ccnc1)/C(=C\c1cccnc1)NC(=O)c1ccccc1F
InChIKey: CMVHMMYYOUBPJG-CPNJWEJPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 393.42, ALogP 2.39, HBA 5, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): O=C(Nc1ccon1)c1sc2cc(Cl)ccc2c1Cl
InChIKey: RAZKUFJAHONKOA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.17, ALogP 4.45, HBA 4, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): O=C(O)c1ccccc1-c1cn2cc(Cl)ccc2n1
InChIKey: BJVHZIZUAFJVJV-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 272.69, ALogP 3.35, HBA 3, HBD 1, PSA 54.6, QED 0.78
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)N3CCCc4ccccc43)n2)cc1
InChIKey: DPWWPZNLWUXWKM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.42, ALogP 3.96, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): CCCCN(C)CCCNC(=O)CC1Oc2ccccc2NC1=O
InChIKey: JDQOVMAMOOVZBM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.43, ALogP 2.01, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CC1CCN(CCCCOc2ccccc2F)CC1.O=C(O)C(=O)O
InChIKey: WVCWUFKDJSQCCY-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 265.37, ALogP 3.72, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCNCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OCC)cc21
InChIKey: BHVLAOZBEMMGPS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 24490 nM (pChEMBL 4.610000133514404)
Descriptors: MW 367.45, ALogP 3.63, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): Brc1c(C[n+]2ccccc2)nc2ccccn12.[Br-]
InChIKey: KJSFMTGDUDQNII-UHFFFAOYSA-M
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.16, ALogP 2.43, HBA 2, HBD 0, PSA 21.18, QED 0.66
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIKey: IWARXNINJLAYLK-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 494.59, ALogP 4.74, HBA 5, HBD 1, PSA 70.08, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2cc3cc(C)ccc3nc2O)CC2COCCO2)c1
InChIKey: DANXFEOJFSHPIH-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 421.5, ALogP 4.01, HBA 5, HBD 2, PSA 83.92, QED 0.65
Compound (SMILES): CCOCCCN=C(S)N1CCN(C(=O)C(=O)Nc2ccc(C(=O)OC)cc2)CC1
InChIKey: LUHQOICRDPHCBI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.53, ALogP 1.27, HBA 6, HBD 2, PSA 100.54, QED 0.17
Compound (SMILES): COc1ccccc1C(=O)N1CCCC1(C#N)c1ccccc1
InChIKey: BCGIQAFZBGYUFU-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 306.37, ALogP 3.35, HBA 3, HBD 0, PSA 53.33, QED 0.87
Compound (SMILES): COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC
InChIKey: HCTMUFYOHODCEF-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 460.44, ALogP 4.53, HBA 8, HBD 1, PSA 115.24, QED 0.42
Compound (SMILES): c1cn(CCCNC2=NCCCCC2)cn1
InChIKey: MHZGNYZMAMJBFE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.32, ALogP 1.84, HBA 4, HBD 1, PSA 42.21, QED 0.79
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Cl)cc1
InChIKey: OQWYBMHNBITLBX-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 351.23, ALogP 4.08, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C(=O)Nc1ccccn1)c1ccccc1
InChIKey: LHPOUVZZNFLHER-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 226.28, ALogP 2.82, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C1CC1
InChIKey: PHQCRQNEGXQTMU-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 292.72, ALogP 2.96, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NC1CCS(=O)(=O)C1
InChIKey: GNADXNWHCKKRDF-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 406.42, ALogP 0.99, HBA 7, HBD 2, PSA 131.78, QED 0.68
Compound (SMILES): Cc1nn(CC(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)c(C)c1[N+](=O)[O-]
InChIKey: IKXWTYJBSRRRKL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.48, ALogP 3.84, HBA 7, HBD 1, PSA 116.36, QED 0.4
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CCNC(=O)CC(C)(C)C)cc12
InChIKey: PDDBAHXTCVULQP-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 314.43, ALogP 3.65, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)c1
InChIKey: CTSOEGYJPSLMCE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 463.58, ALogP 3.66, HBA 7, HBD 1, PSA 97.83, QED 0.52
Compound (SMILES): Sc1nncn1-c1ccccn1
InChIKey: QFTGAYBGAVNUCU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 178.22, ALogP 0.95, HBA 5, HBD 1, PSA 43.6, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C#N)c(SC)nc1C
InChIKey: QIPQZNAEXRSZTC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.3, ALogP 2.16, HBA 5, HBD 0, PSA 62.98, QED 0.59
Compound (SMILES): O=C(NCCCc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: ITYGYCZQMHXSGO-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 318.76, ALogP 3.61, HBA 3, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): COC(=O)NNC(=O)C1CCC(C)CC1
InChIKey: NLILOEDYDSGCDH-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 214.26, ALogP 1.2, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nccs1
InChIKey: MVYXNBJDHAWJOE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 291.33, ALogP 1.03, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ccc(C)cc2)cc1
InChIKey: GGHBUDNBRZCAIP-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 406.51, ALogP 4.99, HBA 4, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)/C=C2/NC(=O)CS2)cc1
InChIKey: ZGIJKZYGSYAKFQ-SDQBBNPISA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.29, ALogP 1.88, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(F)cc1Cl)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: SQICBAMCZRXRIV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.84, ALogP 4.81, HBA 4, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: VXWGUMSGUAIZRA-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 343.4, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1[N+](=O)[O-]
InChIKey: MTSODNPLHUDXNV-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 340.3, ALogP 1.82, HBA 8, HBD 0, PSA 117.22, QED 0.4
Compound (SMILES): c1ccn2c(c1)nc1c2nc2ccccn21
InChIKey: ANMGHQUYEIIMOP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 208.22, ALogP 2.14, HBA 4, HBD 0, PSA 34.6, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3nc(C)sc3c2)cc1
InChIKey: ZUOJPQXAQZQUEX-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 374.49, ALogP 3.72, HBA 5, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)c(C)c1C
InChIKey: RTGOHEXAZRXGLG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.36, ALogP 3.25, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): CCOc1ccc(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)cc1
InChIKey: RNQQITIORXSZAQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 373.48, ALogP 3.27, HBA 4, HBD 2, PSA 66.74, QED 0.78
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O
InChIKey: PIURUYXYLOYHFA-YBEGLDIGSA-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 309.32, ALogP 3.36, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CSc1nnnn1-c1ccc(C(=O)OCC(=O)N2CCOCC2)cc1
InChIKey: KXDFRLRUDDNCSP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.4, ALogP 0.4, HBA 9, HBD 0, PSA 99.44, QED 0.56
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc(N2CCOCC2)n1
InChIKey: BMBIEKJDTGAZCY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 277.37, ALogP 0.37, HBA 6, HBD 0, PSA 44.73, QED 0.78
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCCn2ccnc2)cc1
InChIKey: VOQHCSWXTKIUGM-JWGURIENSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 10980 nM (pChEMBL 4.960000038146973)
Descriptors: MW 418.5, ALogP 3.18, HBA 5, HBD 2, PSA 85.25, QED 0.41
Compound (SMILES): COc1ccc(C2CC3CC(c4ccccc4)N2O3)cc1
InChIKey: HMVKUDOMJCCSHK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.36, ALogP 3.89, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1cccnc1)C1CCCCC1
InChIKey: BTVRDUKSMMUEKV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 325.43, ALogP 1.29, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): C=CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIKey: VPFGPICGSKBJHU-LGMDPLHJSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 351.36, ALogP 2.67, HBA 4, HBD 2, PSA 101.34, QED 0.35
Compound (SMILES): CN(C=O)CP(=O)(O)CN(C)C=O
InChIKey: BOIHJBBFUWBEKX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 208.15, ALogP -0.65, HBA 3, HBD 1, PSA 77.92, QED 0.46
Compound (SMILES): Cc1n[nH]c(=S)n(NC(=O)/C=C/C(=O)Nn2c(=S)[nH]nc(C)c2=O)c1=O
InChIKey: MPCNLNRGIHYRBT-ONEGZZNKSA-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 396.41, ALogP -1.07, HBA 10, HBD 4, PSA 159.56, QED 0.38
Compound (SMILES): O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc(F)c1
InChIKey: OTPSRABNYOMDNS-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 409.46, ALogP 2.3, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: SEFPOGFGLQJCNQ-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 376.44, ALogP 5.31, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CN(Cc1nc(O)c2ccccc2n1)CC(O)COCc1ccco1
InChIKey: WOWKYCUZKRPYTO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.38, ALogP 1.94, HBA 7, HBD 2, PSA 91.85, QED 0.65
Compound (SMILES): C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WTYHSUXGGRMNOC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.27, ALogP 4.64, HBA 4, HBD 0, PSA 53.51, QED 0.49
Compound (SMILES): CCCCn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21
InChIKey: LJIZZNDONXBYHB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.35, ALogP 2.15, HBA 3, HBD 0, PSA 48.94, QED 0.69
Compound (SMILES): COc1cc(CN2C(S)=NC(C)(C)CC2(C)O)cc(OC)c1
InChIKey: CIXDNQPUJJKMFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.45, ALogP 2.68, HBA 5, HBD 2, PSA 54.29, QED 0.84
Compound (SMILES): Cc1ccc(C2=N/C(=C\c3cccnc3)C(=O)O2)cc1
InChIKey: BUSRWZQVWVRPKT-ZROIWOOFSA-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 264.28, ALogP 2.73, HBA 4, HBD 0, PSA 51.55, QED 0.62
Compound (SMILES): CCCn1cnc2c(N)c(C)c(C)cc21
InChIKey: JPWQMXNHBYJVKR-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 203.29, ALogP 2.65, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: COBGBOMNIHRJPZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.85, ALogP 2.1, HBA 4, HBD 2, PSA 95.16, QED 0.86
Compound (SMILES): O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1N=CCC1c1ccccc1
InChIKey: CCRXTPFELDRUTA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 4.35, HBA 4, HBD 0, PSA 39.15, QED 0.57
Compound (SMILES): Oc1cc(-c2ccccc2)[nH]n1
InChIKey: YLHCQNBWOZXHIR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 160.18, ALogP 1.78, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): CN1/C(=C\C(=O)CSc2nc[nH]n2)C(C)(C)c2ccccc21
InChIKey: HFWBKEVQOKLGCQ-ZSOIEALJSA-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 314.41, ALogP 2.78, HBA 5, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(F)cc2)c1
InChIKey: VRDDLKSPKDLLES-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.52, ALogP 2.57, HBA 5, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): c1ccc2c(c1)OCC(c1nn3cnnc3s1)O2
InChIKey: VWTGBDZVYQNRCG-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 260.28, ALogP 1.7, HBA 7, HBD 0, PSA 61.54, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(F)cc2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: GMTBAMFJVQMOIG-NYYWCZLTSA-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 436.44, ALogP 4.97, HBA 6, HBD 0, PSA 71.06, QED 0.21
Compound (SMILES): C=CCN1C(=O)S/C(=C/c2ccsc2)C1=O
InChIKey: XVPDUJSYOGPLHE-RMKNXTFCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.33, ALogP 2.97, HBA 4, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): CCCCCc1nnc(N)s1
InChIKey: ZTUVGDVRIPDQSI-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 171.27, ALogP 1.85, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): O=C(CSc1nnnn1C1CCCC1)N1CCCc2ccccc21
InChIKey: SLAGDIFOOUROED-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 343.46, ALogP 2.86, HBA 6, HBD 0, PSA 63.91, QED 0.8
Compound (SMILES): CCn1c(SCC(=O)N2CCCCC2C)nc2ccsc2c1=O
InChIKey: MHLYFSCUBABZJV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.5, ALogP 2.97, HBA 6, HBD 0, PSA 55.2, QED 0.63
Compound (SMILES): COc1cc(CN2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)ccc1F
InChIKey: KFUBOLGRZBKLLL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 401.5, ALogP 3.76, HBA 4, HBD 0, PSA 18.95, QED 0.76
Compound (SMILES): Cn1c(=O)c(C(=O)CSc2ccccc2)c(N)n(Cc2ccccc2)c1=O
InChIKey: PHKILXRVKYKWLL-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 381.46, ALogP 2.15, HBA 7, HBD 1, PSA 87.09, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N2N=C(CC(C)C)CC2(O)C(F)(F)F)o1
InChIKey: GCBFENZUJLLWSP-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 318.3, ALogP 3.09, HBA 4, HBD 1, PSA 66.04, QED 0.93
Compound (SMILES): Cc1nc(NCCN2CCOCC2)c2oc3ccccc3c2n1.Cl
InChIKey: WLZGGZBXJSHYMB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.37, ALogP 2.43, HBA 6, HBD 1, PSA 63.42, QED 0.8
Compound (SMILES): C=CCc1cc(C=O)cc(OC)c1OCc1c(Cl)cccc1Cl
InChIKey: AYNCVCIUIKMCPB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.23, ALogP 5.12, HBA 3, HBD 0, PSA 35.53, QED 0.51
Compound (SMILES): COc1ccc2c(CC(=O)NCc3ccc4c(c3)OCO4)coc2c1
InChIKey: WWQSTZDNGGVIPS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.35, ALogP 3.03, HBA 5, HBD 1, PSA 69.93, QED 0.77
Compound (SMILES): CCc1c(C)nc2ncnn2c1N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: HLGLWUKRNHZAOX-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 451.55, ALogP 2.7, HBA 7, HBD 0, PSA 69.87, QED 0.61
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccncc2)c1
InChIKey: FYNKLJOOLFWJLT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.3, ALogP 1.47, HBA 5, HBD 1, PSA 102.2, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NCCCNCCCN(C)C)cn1.O=C(O)/C=C/C(=O)O
InChIKey: WAVIWTCTKHVCEI-WLHGVMLRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.4, ALogP 1.05, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): CC1CCCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)C1
InChIKey: BRKZADLAVCZAMN-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 277.32, ALogP 2.27, HBA 4, HBD 1, PSA 75.48, QED 0.68
Compound (SMILES): CCCn1nc2cc(C(=O)NC3CCc4ccccc43)ccc2c1OCC
InChIKey: LZUPOYCNCCUXDA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.46, ALogP 4.26, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): COC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C
InChIKey: UNAHYOFZPLPNBB-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 271.32, ALogP 2.23, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1cccc(N2C(=O)C(Cc3c[nH]c4ccccc34)NC2=S)c1
InChIKey: BVIJAMKZYNRQIK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 351.43, ALogP 3.01, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): Cn1cc(Cl)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)n1
InChIKey: JYDNBCPJVQPHFK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.93, ALogP 3.4, HBA 6, HBD 2, PSA 82.74, QED 0.6