lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccccc1F)Nc1ccc(Cl)nc1
InChIKey: VZOLWOQSQDTSSQ-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 264.69, ALogP 3.06, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CNC(=O)Nc1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1
InChIKey: HTWRSYNFSQEHHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.22, ALogP 5.07, HBA 3, HBD 2, PSA 67.16, QED 0.68
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3ccc(F)cc3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIKey: HLDWVDQGXRYBJW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.55, ALogP 4.72, HBA 5, HBD 2, PSA 79.78, QED 0.28
Compound (SMILES): Cn1nnnc1SCC(=O)NNC(=O)c1ccc(Cl)cc1
InChIKey: TZOIJRMVPBRMCG-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.77, ALogP 0.42, HBA 7, HBD 2, PSA 101.8, QED 0.62
Compound (SMILES): CCN(CCn1cccn1)Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1
InChIKey: KOZJJKNRPPZIDN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.49, ALogP 4.46, HBA 4, HBD 1, PSA 49.74, QED 0.5
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1
InChIKey: OZAAGRUXJFRJMM-HSJPTMTJSA-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 410.47, ALogP 2.12, HBA 5, HBD 2, PSA 114.09, QED 0.72
Compound (SMILES): CN(Cc1cccs1)CC(O)COCc1ccco1
InChIKey: IVAYKKYRWWXXCN-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 281.38, ALogP 2.35, HBA 5, HBD 1, PSA 45.84, QED 0.81
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: IGJLBTGXYKPECW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.23, ALogP 2.66, HBA 4, HBD 1, PSA 59.67, QED 0.53
Compound (SMILES): Cc1c(C)c2ccc(OC(C)C(=O)NCCN3CCOCC3)c(C)c2oc1=O
InChIKey: HEXMJIJLVYQGRA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.46, ALogP 1.93, HBA 6, HBD 1, PSA 81.01, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: RQMBYUZOUWZKTB-ONNFQVAWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 411.8, ALogP 4.75, HBA 5, HBD 2, PSA 114.48, QED 0.34
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1nnc(-c2ccccc2)s1
InChIKey: OYTGKITUVKKMLT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.39, ALogP 2.05, HBA 7, HBD 2, PSA 96.45, QED 0.7
Compound (SMILES): Cc1ccc(-n2c(S)nnc2Cn2ncc3ccccc3c2=O)cc1
InChIKey: PRCMIDOWZXSBCE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 349.42, ALogP 2.62, HBA 7, HBD 1, PSA 65.6, QED 0.58
Compound (SMILES): O=C(CCCCCCCCCCCCC1CCCC1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCCCC3CCCC3)cc2)cc1
InChIKey: OOSYXMPLIGBCDA-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 777.21, ALogP 14.14, HBA 4, HBD 2, PSA 92.34, QED 0.08
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1
InChIKey: ITOXZQLBJNUJGS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.42, ALogP 3.93, HBA 6, HBD 1, PSA 94.84, QED 0.59
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1
InChIKey: JOAXMWDTALNZFE-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 388.47, ALogP 4.37, HBA 7, HBD 3, PSA 104.21, QED 0.58
Compound (SMILES): Cc1cc2ncn(-c3ncnc4sc5c(c34)CCC5)c2cc1C
InChIKey: VTJROCMLIUUOGB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.42, ALogP 4.14, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2cccnc2)cc1Cl
InChIKey: DBDIKKQLZZQCNS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.7, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)N1CCOCC1
InChIKey: PUAWBTKURBGXDX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 1.74, HBA 4, HBD 0, PSA 66.92, QED 0.72
Compound (SMILES): Nc1nnc(SCC(=O)NC2CCCC2)s1
InChIKey: MIXUSWVOEZCVCD-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 258.37, ALogP 1.27, HBA 6, HBD 2, PSA 80.9, QED 0.79
Compound (SMILES): O=C(CC1c2ccccc2Oc2ccccc21)N1CCN(c2ccccn2)CC1
InChIKey: USMJFZYNIFTLDL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.47, ALogP 4.06, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): O=C(COC(=O)C1=COCCO1)Nc1ncc(Cl)cc1Cl
InChIKey: TZHCPXBJCRIPPR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.13, ALogP 1.76, HBA 6, HBD 1, PSA 86.75, QED 0.85
Compound (SMILES): CCOc1ccccc1C(=O)NCc1ccco1
InChIKey: QRNSYTDBDNZDGG-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 245.28, ALogP 2.61, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): CC(C)c1ccc(OCCCCCN2CCOCC2)cc1.O=C(O)C(=O)O
InChIKey: TUWIFIRQRALBPF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.44, ALogP 3.69, HBA 3, HBD 0, PSA 21.7, QED 0.68
Compound (SMILES): Cn1c(=O)cc(NCCc2ccccc2)[nH]c1=O
InChIKey: JQGUTCXSMSQWOD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 245.28, ALogP 0.73, HBA 4, HBD 2, PSA 66.89, QED 0.83
Compound (SMILES): Cc1cc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c2c3c(c(=O)oc2c1)CCC3
InChIKey: MMKIACWYYMSTEW-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 442.49, ALogP 1.93, HBA 6, HBD 2, PSA 128.7, QED 0.56
Compound (SMILES): c1ccc(-n2nnnc2NC2CCCCCC2)cc1
InChIKey: RRSVSZCVFFUXLN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.34, ALogP 2.8, HBA 5, HBD 1, PSA 55.63, QED 0.86
Compound (SMILES): CCCn1c(N)c(C(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(C)c1=O
InChIKey: WCNYDEMIOZYXBN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.48, ALogP 1.49, HBA 10, HBD 1, PSA 126.01, QED 0.43
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1
InChIKey: PNFAZOIVFPADBH-UWRKFWHCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.55, ALogP 6.61, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1cccc(C(F)(F)F)c1)CC(=O)N2
InChIKey: YHEQRJQVMVNLFM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.41, ALogP 5.34, HBA 2, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(C)c(F)c1
InChIKey: MBQWXEXZTTYITC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 314.32, ALogP 2.91, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): COc1cc(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc(OC)c1OC
InChIKey: HANJVOIHESZELO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 495.58, ALogP 3.25, HBA 6, HBD 1, PSA 97.41, QED 0.63
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c1
InChIKey: CNMBEYAZXFHTTF-DEDYPNTBSA-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 479.58, ALogP 4.53, HBA 7, HBD 1, PSA 84.66, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccc(N)cc3s2)cc1
InChIKey: FFVHUJAKQOGNBE-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 319.41, ALogP 2.99, HBA 5, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: QFKCEHLRISHVQY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.33, ALogP 2.44, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): O=Nc1c2cc(-c3ccccc3)n[nH]c-2c2ccccc12
InChIKey: KWMXSNOLTWCVNH-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 273.3, ALogP 4.73, HBA 3, HBD 1, PSA 58.11, QED 0.54
Compound (SMILES): CC1O[C@@H](OC2CC[C@@]3(C=O)C4CC[C@]5(C)C(C6=CC(=O)OC6)CC[C@@]5(O)C4CC[C@]3(O)C2)C(O)C(O)C1O
InChIKey: HULMNSIAKWANQO-YTAWPYACSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 550.65, ALogP 0.75, HBA 10, HBD 5, PSA 162.98, QED 0.19
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(NCC(O)c2ccccc2)c2ccccc21
InChIKey: GYBVKKNERKZZBL-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 339.35, ALogP 2.59, HBA 6, HBD 2, PSA 97.4, QED 0.55
Compound (SMILES): Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccccc1
InChIKey: KGEAJPRQZWFCDT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.37, ALogP 3.93, HBA 5, HBD 0, PSA 48.03, QED 0.73
Compound (SMILES): CN1CCCN(C2C3CC4CC(C3)CC2C4)CC1
InChIKey: IYZNENPJSTYSAY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.41, ALogP 2.45, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): COc1ccc(COCC(O)CN2CCCC(C(F)(F)F)C2)cc1
InChIKey: JMDPYGDHPMIGOJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 347.38, ALogP 2.85, HBA 4, HBD 1, PSA 41.93, QED 0.82
Compound (SMILES): CSc1ccc(CNC(=O)Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)cc1
InChIKey: MSLYRTDOIQBFSE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.58, ALogP 2.61, HBA 7, HBD 1, PSA 70.47, QED 0.56
Compound (SMILES): Cc1ccccc1OCC(O)CN1C(=O)c2ccccc2C1=O
InChIKey: KFAPCQQJJVWRIC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.34, ALogP 2.03, HBA 4, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): CCC(C)NC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1
InChIKey: YMNMLRCXYIGLQO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.41, ALogP 2.99, HBA 4, HBD 2, PSA 76.66, QED 0.87
Compound (SMILES): Oc1cc(-c2ccncc2)cc2cccnc12
InChIKey: MWHLEZSFILYZPP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): COc1ccc(COC(=O)c2[nH]nc3ccccc23)cc1F
InChIKey: JGAGCSGFWHGMQC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.29, ALogP 3.07, HBA 4, HBD 1, PSA 64.21, QED 0.75
Compound (SMILES): Cc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)cc1
InChIKey: LLYQOUNREMETEB-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 384.46, ALogP 3.1, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): COC(=O)C1CCN(C(=O)C2CCN(C(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)CC2)CC1
InChIKey: QEIGNBWTKVBBBG-QFIPXVFZSA-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 507.65, ALogP 1.95, HBA 6, HBD 1, PSA 113.09, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2ccco2)cc1OC
InChIKey: NHRYDIMQOASZDV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.34, ALogP 1.81, HBA 6, HBD 1, PSA 87, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3ccc(OC)c(Br)c3)[nH]2)cc1
InChIKey: OJAHWELPLUCKAZ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 434.32, ALogP 4.23, HBA 6, HBD 1, PSA 77.1, QED 0.44
Compound (SMILES): CC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1
InChIKey: ZFTSTAQQDQVYJZ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 326.44, ALogP 2.31, HBA 4, HBD 0, PSA 60.23, QED 0.86
Compound (SMILES): CCCCNC(=O)CSc1nc2nc(C)c(Cc3c(F)cccc3Cl)c(C)n2n1
InChIKey: SIVYMMYXRCKVIZ-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 435.96, ALogP 4.13, HBA 6, HBD 1, PSA 72.18, QED 0.43
Compound (SMILES): COc1cc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C(C)C)cc(OC)c1
InChIKey: GGZUEZGBTUYLLI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 475.57, ALogP 2.92, HBA 6, HBD 3, PSA 122.83, QED 0.54
Compound (SMILES): CC(c1ccccc1C(O)c1ccccc1)N(C)C.Cl
InChIKey: HDEICIRYLLADJB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 255.36, ALogP 3.39, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1cccc(CN=C(S)Nc2cc(OC)ccc2OC)c1
InChIKey: WNWXAQPJXZPNJV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.43, ALogP 3.61, HBA 4, HBD 2, PSA 52.08, QED 0.48
Compound (SMILES): COc1cccc(CNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1
InChIKey: LVKRHNUYJRNZBJ-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 469.61, ALogP 4.09, HBA 5, HBD 1, PSA 80.64, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)N1CC(C)CC(C)C1
InChIKey: RABMYPHHSBPPPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.6, ALogP 2.01, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): CC(C)(C)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: VLXYNOOSSPBLQH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 312.42, ALogP 2.68, HBA 5, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)c3ccnn3C)ccc12
InChIKey: HGLYYIUQGUXXHB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.29, ALogP 2.09, HBA 5, HBD 1, PSA 77.13, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1
InChIKey: BIYWJEQUJIRZCC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.37, ALogP 2.77, HBA 6, HBD 1, PSA 91.76, QED 0.86
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIKey: CYIHXXOJHFTTAS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 377.22, ALogP 5.86, HBA 3, HBD 2, PSA 60.74, QED 0.33
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: XPKIQRHNRNFRHP-OXGXJUPYSA-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 525.57, ALogP 6.05, HBA 4, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): CCCCN(CCCNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc12)Cc1ccccc1
InChIKey: QVJPNWURHQBIHB-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 526.68, ALogP 6.42, HBA 6, HBD 2, PSA 75.72, QED 0.18
Compound (SMILES): Cc1cc(C(=O)CSc2nncs2)c(C)n1Cc1ccco1
InChIKey: OLJZTSOZSSBTDX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 333.44, ALogP 3.57, HBA 7, HBD 0, PSA 60.92, QED 0.51
Compound (SMILES): Cc1ccnc2nc(C(=O)OCCOc3ccc(Cl)cc3)nn12
InChIKey: IKQXFVHLESTCKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.75, ALogP 2.32, HBA 7, HBD 0, PSA 78.61, QED 0.53
Compound (SMILES): O=C1CC(N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1c1ccccc1F
InChIKey: NUNBWEGFWHOIAK-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 392.43, ALogP 3.21, HBA 4, HBD 1, PSA 69.3, QED 0.7
Compound (SMILES): CN(CCN1CCOCC1)Cc1nc(-c2cccs2)no1
InChIKey: GWQRSSVDIAEGHO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.41, ALogP 1.56, HBA 7, HBD 0, PSA 54.63, QED 0.81
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)sc(C(C)=O)c1C
InChIKey: IBACQXJFFGAPMH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.55, ALogP 4.14, HBA 9, HBD 1, PSA 111.39, QED 0.29
Compound (SMILES): O=C(COC(=O)c1cc(O)nc2ccccc12)NC1CCCCCCC1
InChIKey: YRIDUQHBHFDCDR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.42, ALogP 3.33, HBA 5, HBD 2, PSA 88.52, QED 0.82
Compound (SMILES): CCOc1nc(NC(=O)NS(=O)(=O)Oc2ccccc2)nc(-c2ccccc2)n1
InChIKey: RTEDLJCRYGXRMG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.43, ALogP 2.38, HBA 8, HBD 2, PSA 132.4, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1
InChIKey: MGNYKGQOHCNHDT-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.52, ALogP 3.02, HBA 5, HBD 3, PSA 113.18, QED 0.46
Compound (SMILES): Cc1ccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)o1
InChIKey: ORQNZLDADCZBFD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.54, ALogP 3.48, HBA 5, HBD 0, PSA 76.82, QED 0.72
Compound (SMILES): O=C1N=C(N2CCCCC2)SC1=C1CCCC1
InChIKey: HUIQGWKZWRFKRO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.37, ALogP 2.93, HBA 3, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): Cc1nn(C)c(C(=O)NN=C(S)Nc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIKey: NSHMDJHUJARRMX-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 368.81, ALogP 2.33, HBA 6, HBD 3, PSA 114.45, QED 0.25
Compound (SMILES): COC(=O)Nc1nn(Cc2ccccc2F)cc1Br
InChIKey: IWMPATQUQMKUMG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.14, ALogP 3.01, HBA 4, HBD 1, PSA 56.15, QED 0.94
Compound (SMILES): Cc1cccc(-n2c(S)nnc2-c2csc(C)c2)c1
InChIKey: JMHUYNMZNZZQKF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.41, ALogP 3.9, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): c1ccc(-n2nnnc2SCc2cccc(CSc3nnnn3-c3ccccc3)n2)cc1
InChIKey: HZAGKHLCVWVMHQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.56, ALogP 3.62, HBA 11, HBD 0, PSA 100.09, QED 0.32
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1
InChIKey: PXUWZYDSVLVVOV-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.48, ALogP 2.82, HBA 5, HBD 1, PSA 54.34, QED 0.74
Compound (SMILES): COCCOc1cc(-n2ccnc2S)c(Cl)cc1Cl
InChIKey: WICKWDRKKIHHDF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.21, ALogP 3.49, HBA 5, HBD 1, PSA 36.28, QED 0.68
Compound (SMILES): Cc1cc(SCC(=O)c2ccccc2)n2ncc(-c3ccccc3)c2n1
InChIKey: DQASJNKQROFLIM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.45, ALogP 4.68, HBA 5, HBD 0, PSA 47.26, QED 0.29
Compound (SMILES): O=C(COC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)NC1CCCc2ccccc21
InChIKey: LXSOKMDNOLWKOR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.49, ALogP 2.55, HBA 6, HBD 1, PSA 94.17, QED 0.7
Compound (SMILES): COC(=O)NNC(=O)c1ccccc1OC
InChIKey: SWAOSNJOBGUYFZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 6032 nM (pChEMBL 5.21999979019165)
Descriptors: MW 224.22, ALogP 0.7, HBA 4, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H]1CCC(=O)N1Cc1ccco1
InChIKey: YOCOLOZTFYCQJN-MRXNPFEDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.37, ALogP 2.43, HBA 3, HBD 0, PSA 53.76, QED 0.85
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCC1CCCO1)c1ccc(F)cc1
InChIKey: BJKHFYAHOCZAGG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.45, ALogP 3.16, HBA 6, HBD 2, PSA 93.21, QED 0.66
Compound (SMILES): CCN(C(=O)CSc1nnc(CNc2cccc(OC)c2)n1C1CCCCC1)C1CCS(=O)(=O)C1
InChIKey: ZZMZDWBELWZQIB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 521.71, ALogP 3.53, HBA 9, HBD 1, PSA 106.42, QED 0.47
Compound (SMILES): COc1cc2ncc3c(-c4ccc(C)cc4)nn(-c4ccc(F)cc4F)c3c2cc1OC
InChIKey: UXFBETRYHNJPPC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.44, ALogP 5.84, HBA 5, HBD 0, PSA 49.17, QED 0.36
Compound (SMILES): O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)NCc1ccco1
InChIKey: JIIWCWFJGYMRQX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 19555.96 nM (pChEMBL 4.710000038146973)
Descriptors: MW 327.3, ALogP 0.98, HBA 8, HBD 1, PSA 104.3, QED 0.74
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)N1c1ccccc1Cl
InChIKey: HMABFSHJGPPYEN-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 276.51, ALogP 2.9, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): O=C(Oc1c(Cl)cc(Cl)c2cccnc12)N1CCOCC1
InChIKey: FCNJPEPZCBUOEZ-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 327.17, ALogP 3.37, HBA 4, HBD 0, PSA 51.66, QED 0.81
Compound (SMILES): Cc1cc(C)c(C#N)c(N2CCCC(C(N)=O)C2)n1
InChIKey: HFDOKSUVZCEHFV-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 258.32, ALogP 1.27, HBA 4, HBD 1, PSA 83.01, QED 0.87
Compound (SMILES): COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4nc(O)oc4c3)CC2)c1
InChIKey: AGPQJINAOTVEJD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.47, ALogP 2.58, HBA 7, HBD 2, PSA 121.97, QED 0.64
Compound (SMILES): CCCCOc1ccc(C(=O)NNC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIKey: PYGNXAANFMXGPR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.42, ALogP 2.15, HBA 4, HBD 3, PSA 104.73, QED 0.39