lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIKey: QTCDZFZPHYKERE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.34, ALogP 2.94, HBA 7, HBD 2, PSA 142.99, QED 0.29
Compound (SMILES): Cc1ccc2c(CN3CCN(CCO)CC3)cc(=O)oc2c1
InChIKey: BMXZCWXVPNCTCN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.37, ALogP 1.21, HBA 5, HBD 1, PSA 56.92, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(/C=C2\SC(=O)N=C2N)cc1
InChIKey: IMMDJSCWQOYORX-FLIBITNWSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 260.36, ALogP 3.55, HBA 3, HBD 1, PSA 55.45, QED 0.84
Compound (SMILES): Cn1nnnc1SCCNCc1ccccc1OCc1ccccc1
InChIKey: XQODSJBZAFNXFQ-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 355.47, ALogP 2.67, HBA 7, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): COc1cc(OC)c(C2C(C#N)=C(C)NC(C)=C2C#N)c(C(=O)O)c1
InChIKey: HKJBEGGLKOEZIR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.35, ALogP 2.68, HBA 6, HBD 2, PSA 115.37, QED 0.87
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)CCl.Cl
InChIKey: GKIVVIZNWNAXBL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 201.66, ALogP 1.21, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cc1ccc(C2C(C#N)C(C#N)N3CCCN23)cc1
InChIKey: LAPCIVNYLSDPGY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.32, ALogP 2, HBA 4, HBD 0, PSA 54.06, QED 0.77
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NC2CCCCC2)c(C)n1CC
InChIKey: NDDWKRWRTRYHHU-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 320.43, ALogP 3.36, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CCN(C(=O)CN1CCN(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: NMVOOCSHHSAURW-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 462.55, ALogP 1.34, HBA 7, HBD 2, PSA 107.67, QED 0.55
Compound (SMILES): CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O
InChIKey: UVBUBMSSQKOIBE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 721.84, ALogP 2.56, HBA 12, HBD 8, PSA 288.51, QED 0.04
Compound (SMILES): N#Cc1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCCCC2
InChIKey: QSPOLDUHQFHJCO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.52, ALogP 2.88, HBA 6, HBD 1, PSA 89.58, QED 0.78
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1ccc(Br)cc1
InChIKey: WELBPTHNDSDSCK-AATRIKPKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.11, ALogP 0.85, HBA 3, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)c1ccc(OCCCCN2CCCCC2)cc1
InChIKey: KGBNJAADWCEBDE-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 337.46, ALogP 4.56, HBA 3, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(Oc2ncccn2)cc1
InChIKey: DXVKZDBYLFVMFB-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. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 229.24, ALogP 2.23, HBA 4, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccccc2)cc1
InChIKey: XZKWYLIEUAWUJZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.41, ALogP 2.36, HBA 4, HBD 1, PSA 83.91, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)Cn2cnc3c(nnn3-c3ccc(C)c(Cl)c3)c2=O)no1
InChIKey: MPMDWQUHVXTBDV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.8, ALogP 1.87, HBA 9, HBD 1, PSA 120.73, QED 0.56
Compound (SMILES): CSc1nnc(-c2sc3cc(C(F)(F)F)cnc3c2-c2ccccc2)n1C
InChIKey: NUHALYDVMIKWFJ-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 406.46, ALogP 5.5, HBA 6, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCOCC4)ncnc32)cc1
InChIKey: KKXBTLIDLUUSIB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.48, ALogP 4.32, HBA 6, HBD 0, PSA 52.41, QED 0.5
Compound (SMILES): CCc1c(C)nc(SC/C=C/c2ccccc2)nc1O
InChIKey: UUCWGYCQAUSLIH-JXMROGBWSA-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 286.4, ALogP 3.86, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): N#CCSc1nc2scc(-c3cccs3)c2c(=O)n1CCc1ccccc1
InChIKey: CFNBEDULJDCZKG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 409.56, ALogP 5.04, HBA 7, HBD 0, PSA 58.68, QED 0.33
Compound (SMILES): COCc1ccc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)o1
InChIKey: GZSJREHDUDABJT-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 411.53, ALogP 4.4, HBA 6, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2csc3c2CCCC3)c(C)n1C
InChIKey: AFOVQNNGIWWVTI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 331.44, ALogP 3.62, HBA 5, HBD 0, PSA 48.3, QED 0.63
Compound (SMILES): COC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2C)cc1
InChIKey: PTDQBEDISDZCLM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.8, ALogP 1.99, HBA 6, HBD 2, PSA 85.25, QED 0.65
Compound (SMILES): O=C(COc1cccc(NC(=O)c2ccccc2)c1)c1ccc(F)cc1
InChIKey: KWHAXEQFEJTDSJ-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 349.36, ALogP 4.34, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1cccs1
InChIKey: ZLDJJSDUNPGEFI-VQHVLOKHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 236.3, ALogP 1.42, HBA 4, HBD 1, PSA 62.12, QED 0.48
Compound (SMILES): O=C(O)c1nn(Cc2ncc(-c3cccc(Cl)c3)o2)c(=O)c2ccccc12
InChIKey: FSYPYZWEOCHMFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.77, ALogP 3.45, HBA 6, HBD 1, PSA 98.22, QED 0.58
Compound (SMILES): Cc1cc(Nc2cc(F)ccc2C)n2nc(C)nc2n1
InChIKey: IQHIXLPFTIUWGX-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 = 7943282.3 nM (pChEMBL 2.0999999046325684)
Descriptors: MW 271.3, ALogP 2.93, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCc5ccccc54)ncnc32)cc1
InChIKey: ARJQFJNPZZZOSH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.39, ALogP 3.52, HBA 6, HBD 0, PSA 56.07, QED 0.57
Compound (SMILES): O=C(NCCCc1ccc(F)cc1)C1CCC(=O)N(CCCN2CCCC2=O)C1
InChIKey: KOAKCYQYLCXGQE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 403.5, ALogP 2.13, HBA 3, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2OC)c1-c1ccccc1
InChIKey: YXABGJUZVOQSKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.29, ALogP 1.5, HBA 9, HBD 0, PSA 105.16, QED 0.65
Compound (SMILES): Oc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: HVTASVIOKKMCLW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-Vis spectrophotometric assay
Measurement: IC50 = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 248.29, ALogP 3.52, HBA 3, HBD 1, PSA 46.01, QED 0.75
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc21)c1cccnc1
InChIKey: GPHVHGVIEPDWDI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 282.3, ALogP 1.83, HBA 4, HBD 0, PSA 59.5, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1
InChIKey: XWBXDSKIFKWRCK-OUKQBFOZSA-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 343.43, ALogP 3.6, HBA 3, HBD 0, PSA 36.44, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)-c1nc(S)ncc1CS2
InChIKey: RXSNAQZRAYFRHK-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 246.36, ALogP 3.35, HBA 4, HBD 1, PSA 25.78, QED 0.57
Compound (SMILES): O=C(Oc1cccc2c(O)cccc12)c1ccccc1
InChIKey: TWYZJDASIMIAPK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.28, ALogP 3.76, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1ccccc12
InChIKey: VAFPLRVGDUHTRR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.3, ALogP 1.05, HBA 6, HBD 2, PSA 114.44, QED 0.75
Compound (SMILES): Cc1nnc(Sc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)s1
InChIKey: PIMYSBWAQQENMR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.4, ALogP 2.24, HBA 11, HBD 2, PSA 140.1, QED 0.36
Compound (SMILES): Cn1c(CN2CCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: WRSIRGMQCLTABN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.45, ALogP 3.09, HBA 7, HBD 1, PSA 102.53, QED 0.48
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccco1
InChIKey: ORUGZCXVZKFCSZ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.42, ALogP 2.78, HBA 5, HBD 2, PSA 100.77, QED 0.87
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CNCCN(C(C)C)C(C)C)c1.O=C(O)C(=O)O
InChIKey: UTWBXRBIOAOWCO-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 426.63, ALogP 2.67, HBA 5, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): CCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1ccco1
InChIKey: KXNKUPGXISENMQ-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 495.56, ALogP 6.09, HBA 8, HBD 1, PSA 109.88, QED 0.26
Compound (SMILES): O=C(O)C(=O)O.c1ccc(COc2ccc(OCCCNC3CCCC3)cc2)cc1
InChIKey: QACFWEPTYKQTOC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.45, ALogP 4.57, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)c3cccs3)n12
InChIKey: GVFXJBQZRGZDPE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.5, ALogP 4.84, HBA 6, HBD 0, PSA 47.26, QED 0.38
Compound (SMILES): CCN(CC)CCCNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3
InChIKey: MSQBSDUETZJBNF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.6, ALogP 3.16, HBA 7, HBD 1, PSA 53.52, QED 0.65
Compound (SMILES): c1ccc(CN2C3=NCCN3c3ccccc32)cc1
InChIKey: GDGPTJOHDWWUMQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.32, ALogP 2.88, HBA 3, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): CC(C)NC(=O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N
InChIKey: QEKMLMMPLXJHEL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.54, ALogP 4.97, HBA 5, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): CCCCCCCCc1n[nH]c(SC(C)C(=O)O)n1
InChIKey: OTTGZMFFWIHQPC-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 285.41, ALogP 3.27, HBA 4, HBD 2, PSA 78.87, QED 0.51
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C(=O)NCC4CCCO4)nc32)c1
InChIKey: SCZHCLLSGOKWFQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.42, ALogP 1.5, HBA 8, HBD 2, PSA 115.05, QED 0.69
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2C1c1cc(OC)ccc1OC
InChIKey: IROLJLGEGYUBOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.49, ALogP 2.48, HBA 9, HBD 1, PSA 114.9, QED 0.55
Compound (SMILES): Cc1cc(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc12
InChIKey: OFKKXKXKIMLDDG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.28, ALogP 4.98, HBA 4, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): Sc1nnc(-c2cc(-c3ccco3)[nH]n2)n1-c1ccccc1Cl
InChIKey: JJKCNLFORIRATJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.8, ALogP 3.86, HBA 6, HBD 2, PSA 72.53, QED 0.55
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(Br)s2)C(=O)NC1=S
InChIKey: VANDCCDUPZKNFE-SOFGYWHQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.25, ALogP 2.32, HBA 4, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1coc2ccccc2c1=O
InChIKey: GTDJYRVSPHQROT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.3, ALogP 2.82, HBA 5, HBD 1, PSA 77.77, QED 0.78
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ZDIRROLLJKKLCD-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 405.47, ALogP 2.74, HBA 6, HBD 1, PSA 98.77, QED 0.64
Compound (SMILES): CCOC(=O)NNC(=O)CCn1c2c(c3ccccc31)CCCC2
InChIKey: VQHFAVMHTSXTQC-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 329.4, ALogP 2.69, HBA 4, HBD 2, PSA 72.36, QED 0.85
Compound (SMILES): CCC(CC)NC(=O)COC(=O)c1cc(Br)ccc1Cl
InChIKey: YPHCQRSGKUXGBO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.65, ALogP 3.56, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): CN(C)C(CNC(=O)c1cccc(C#N)c1)c1ccco1
InChIKey: HZCOJOLZQKIVSC-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 283.33, ALogP 2.18, HBA 4, HBD 1, PSA 69.27, QED 0.91
Compound (SMILES): Cc1ccccc1NC(=O)/C(=C/c1ccco1)c1ccccc1
InChIKey: PMBQCTYYXDXHHL-NBVRZTHBSA-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 303.36, ALogP 4.77, HBA 2, HBD 1, PSA 42.24, QED 0.71
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccccn1
InChIKey: AXAYDJJIPDVHPW-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 295.3, ALogP 1.71, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): COc1ccccc1CCN1CCCC(CN(C)C(=O)c2ccco2)C1
InChIKey: MKWODNQHQXVFPD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.47, ALogP 3.31, HBA 4, HBD 0, PSA 45.92, QED 0.76
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)NCC1CCCO1
InChIKey: VFXPRXXTTBPVIT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 278.38, ALogP 1.78, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COc1cccc(C2CCCN2Cc2nc(CC3CC3)no2)c1
InChIKey: FUVNIYWQYXNILN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.4, ALogP 3.37, HBA 5, HBD 0, PSA 51.39, QED 0.82
Compound (SMILES): Cc1ccc(NC(S)=NCCCN2CCOCC2)cc1C
InChIKey: SZAOSWSGSOQHGI-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 307.46, ALogP 2.72, HBA 3, HBD 2, PSA 36.86, QED 0.38
Compound (SMILES): CCN(CC)Cc1nc(O)c2c(n1)-c1ccccc1CC21CCCCC1
InChIKey: SEMFKNVFKSUDSC-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 351.49, ALogP 4.45, HBA 4, HBD 1, PSA 49.25, QED 0.88
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc(F)cc1)C(=O)c1cccs1
InChIKey: WNDDUNWQVJZOGR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 501.63, ALogP 6.27, HBA 4, HBD 1, PSA 62.3, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2ccc3cccc(O)c3n2)cc(Cl)c1OC
InChIKey: CUYDOFQSBSMKIM-SOFGYWHQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.79, ALogP 4.78, HBA 4, HBD 1, PSA 51.58, QED 0.74
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1
InChIKey: TXNAEPDZQBVYBI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.33, ALogP 3.66, HBA 5, HBD 1, PSA 68.26, QED 0.61
Compound (SMILES): CCCCN(CCCC)C(=O)C1(P(=O)(c2ccccc2)c2ccccc2)CCC1
InChIKey: OJPZJHXXFYOIDF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.53, ALogP 5.35, HBA 2, HBD 0, PSA 37.38, QED 0.49
Compound (SMILES): O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: MLRDPANLJCFTAT-NVNXTCNLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.36, ALogP 3.45, HBA 8, HBD 1, PSA 143.89, QED 0.46
Compound (SMILES): CCCCN=C(S)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: DMNXZURCDGVAFK-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 427.53, ALogP 4.39, HBA 6, HBD 2, PSA 80.32, QED 0.25
Compound (SMILES): CC1CC(=O)c2cnc(N)nc2C1
InChIKey: JZVAVPSXDGOXIX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 177.21, ALogP 0.82, HBA 4, HBD 1, PSA 68.87, QED 0.64
Compound (SMILES): CC(NC(=O)NNC(=O)c1ccncc1)(C(F)(F)F)C(F)(F)F
InChIKey: CGWWWPZLVNEWBM-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 344.22, ALogP 1.91, HBA 3, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): Oc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: BLCNTDFTVUAJKY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.26, ALogP 3.08, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)cc1OC
InChIKey: VXXIKJGURZBJAV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 482.65, ALogP 4.12, HBA 6, HBD 1, PSA 51.13, QED 0.46
Compound (SMILES): Cc1c(NC(=O)CNCc2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C.O=C(O)C(=O)O
InChIKey: XJFJBYXBGUIOFP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.43, ALogP 1.94, HBA 7, HBD 2, PSA 86.52, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)c1ncnc(N3CCc4ccccc4C3)c1n2C
InChIKey: YYSMUJVKYPSZNM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.42, ALogP 3.99, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): CCOC(=O)COc1cc(C)nc2nc(-c3ccccc3)cn12
InChIKey: WLSXLGRFPAAMNJ-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 311.34, ALogP 2.65, HBA 6, HBD 0, PSA 65.72, QED 0.68
Compound (SMILES): Cc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1
InChIKey: CNLKDVWPAFAZQO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 4464.39 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.43, ALogP 3.84, HBA 5, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1OC
InChIKey: UTIORZKNJBFTDB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.31, ALogP 3.04, HBA 5, HBD 2, PSA 59.95, QED 0.59
Compound (SMILES): COc1ccccc1OCC#CCn1ccnc1.O=C(O)C(=O)O
InChIKey: GAXYJANPBJVTHV-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 242.28, ALogP 1.97, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): COCCn1nnnc1SCC(=O)c1ccccc1
InChIKey: MTGZYYXSGZDLSZ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 278.34, ALogP 1.29, HBA 7, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2ccc(O)c(O)c2)NC(=O)N1
InChIKey: OSFBVHNYJUOQIG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.23, ALogP 0.96, HBA 5, HBD 4, PSA 124.73, QED 0.36
Compound (SMILES): CC(C)NC(=O)c1ccccc1-c1nc(-c2ccccc2Cl)no1
InChIKey: FERFOUTWABYQAB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 341.8, ALogP 4.2, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(=S)N(CCO)Cc2ccccc2)cc1
InChIKey: BNKDHHGQDKBROQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.6, ALogP 2.23, HBA 5, HBD 2, PSA 89.95, QED 0.57
Compound (SMILES): Nc1ccc(C#Cc2ccc3oc4ccccc4c(=O)c3c2)cc1
InChIKey: RDRPRAVBISEHPI-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 = 1391 nM (pChEMBL 5.860000133514404)
Descriptors: MW 311.34, ALogP 3.93, HBA 3, HBD 1, PSA 56.23, QED 0.3
Compound (SMILES): Cc1cc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(F)c(F)c2)on1
InChIKey: DBGHFPZRQHESSX-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 392.41, ALogP 1.61, HBA 5, HBD 1, PSA 78.68, QED 0.81
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc(C#CC2(O)CCCCC2)cc1
InChIKey: VSJSRIYFTDQIDB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 329.4, ALogP 2.03, HBA 4, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): O=[N+]([O-])CC(c1ccc(Br)cc1)c1c(O)n[nH]c1-c1ccccc1O
InChIKey: HOMJFGCSVMMSKO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.22, ALogP 3.66, HBA 5, HBD 3, PSA 112.28, QED 0.44
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(S)=Nc3cc(C)ccc3C)CC2)cc1
InChIKey: SKYONKIESRJGFF-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 367.52, ALogP 4.25, HBA 3, HBD 1, PSA 35.91, QED 0.38
Compound (SMILES): CCc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1
InChIKey: BOADFAYUAKQUSG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 279.34, ALogP 3.8, HBA 3, HBD 2, PSA 53.35, QED 0.77
Compound (SMILES): Cc1nnc(SCC(=O)NCC2CCCO2)n1-c1ccccc1
InChIKey: LRICOYSQDIWOEN-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 332.43, ALogP 1.96, HBA 6, HBD 1, PSA 69.04, QED 0.82