lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)Nn1cnnc1
InChIKey: IERSTYASGPBJOH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 272.1, ALogP 2.36, HBA 4, HBD 2, PSA 71.84, QED 0.88
Compound (SMILES): CCCCOC(=O)C(C)Nc1nnc(S)nc1O
InChIKey: BCYKHYUBEZWCKP-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 272.33, ALogP 1.01, HBA 8, HBD 3, PSA 97.23, QED 0.4
Compound (SMILES): CC(C)n1cc(NC(=O)COc2ccccc2Cl)cn1
InChIKey: DZGRSLIAXLQDMV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.75, ALogP 3.13, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): O=C(COc1c(Br)cc(Br)c2cccnc12)Nc1ccccc1F
InChIKey: JRINBDVJWPGPPL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.09, ALogP 4.92, HBA 3, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): Cc1nc(SCc2ccc(O)c([N+](=O)[O-])c2)c([N+](=O)[O-])[nH]1
InChIKey: KXYCTXGJIAIUDC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.29, ALogP 2.53, HBA 7, HBD 2, PSA 135.19, QED 0.49
Compound (SMILES): Cc1ccnc(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: GPIRZTDUZZSLJU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.28, ALogP 2.76, HBA 4, HBD 2, PSA 72.48, QED 0.88
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)n1
InChIKey: IFVIGNROMGMRCE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.45, ALogP 4.11, HBA 7, HBD 1, PSA 102.95, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: MKCPRRAGYRSZSW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.51, ALogP 1.49, HBA 7, HBD 1, PSA 130.16, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NCc1ccncc1
InChIKey: FBVVKTBESJQWSV-ZZXKWVIFSA-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 272.74, ALogP 3.06, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CC(Sc1nnc(N)s1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: KKTDVGJPSIKDCY-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 365.48, ALogP 2.08, HBA 8, HBD 2, PSA 93.37, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)c(Cl)c1
InChIKey: SSVAWIKDOKHRME-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.95, ALogP 3.04, HBA 5, HBD 1, PSA 84.3, QED 0.82
Compound (SMILES): COc1cc(CN(C)CCc2ccccn2)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: BQZSUSGTFBDQJL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.4, ALogP 2.78, HBA 5, HBD 0, PSA 43.82, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)NCCN3CCCC3)cc2)cc1
InChIKey: FTFFGSFIZWGJIM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.45, ALogP 2.64, HBA 5, HBD 1, PSA 92.55, QED 0.59
Compound (SMILES): O=C1/C(=C/c2cccs2)SC(=S)N1c1ccccc1
InChIKey: AVOLWSYTUDOYJG-XFXZXTDPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.43, ALogP 4.15, HBA 4, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c1ccccc1OC
InChIKey: NEIWKJVQWHAGAV-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 458.47, ALogP 1.34, HBA 8, HBD 2, PSA 129.26, QED 0.36
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cncc(Br)c1
InChIKey: UNFNSXQZQLNUTC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.13, ALogP 2.83, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)c4ccnn4C)C3)ccc2c1
InChIKey: QQKWVDYCCSFQNW-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 377.44, ALogP 3.32, HBA 5, HBD 0, PSA 64.43, QED 0.65
Compound (SMILES): CSc1ccccc1C(=O)N(C)C(c1ccccc1)c1ccccc1
InChIKey: VWQDTJFLHLZZFG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.48, ALogP 5.27, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COc1cc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)nc(O)nc2O)cc(OC)c1
InChIKey: FLQJUHFNJCAFNF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 502.55, ALogP 2.66, HBA 9, HBD 3, PSA 151.18, QED 0.42
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccccc3)o2)c(Cl)c1
InChIKey: CCNNEJPCNXRSQA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.14, ALogP 4.71, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)CCC(=O)NC3CCCCC3)ccc21
InChIKey: CFHUVGXAUZIHND-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 366.44, ALogP 1.74, HBA 6, HBD 1, PSA 98.38, QED 0.87
Compound (SMILES): CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc1
InChIKey: IZBZZMZLSUFGPU-SFQUDFHCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.53, ALogP 3.87, HBA 5, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): CN1/C(=C/C=C(C#N)C#N)C(C)(C)c2ccccc21
InChIKey: QLAVCESZOIGIIB-OQLLNIDSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 249.32, ALogP 3.27, HBA 3, HBD 0, PSA 50.82, QED 0.72
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(N(C)C)o1
InChIKey: FHGZSFSLFQOTNM-CMDGGOBGSA-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 269.3, ALogP 2.79, HBA 5, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)N2CCCCC2)c1
InChIKey: NWWIOLKHODNAAP-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 374.47, ALogP 2.12, HBA 7, HBD 1, PSA 93.01, QED 0.78
Compound (SMILES): Cc1cc(C)n2ncc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2n1
InChIKey: UYRSGEMAVXKNAN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.19, ALogP 3.91, HBA 4, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): CCN1CCN(C(c2cccs2)C(C)NC(=O)c2ccco2)CC1
InChIKey: IUFNRUQKRBKPFP-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 347.48, ALogP 2.84, HBA 5, HBD 1, PSA 48.72, QED 0.87
Compound (SMILES): CCOC(=O)c1nc(-c2ccccc2)oc1N(C)C
InChIKey: CTZCXFROIRCUCQ-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 260.29, ALogP 2.58, HBA 5, HBD 0, PSA 55.57, QED 0.79
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)OCC(=O)c1ccc(Cl)cc1
InChIKey: NBHKZBUEPMJOOR-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 373.79, ALogP 1.87, HBA 5, HBD 0, PSA 80.75, QED 0.34
Compound (SMILES): O=C(NCCSc1ccccc1)c1ccccc1
InChIKey: DTZYZGPKFQRWFG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 257.36, ALogP 3.21, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nn2cnnc2)cc1
InChIKey: JIKADOILMGFOTL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 397.46, ALogP 1.47, HBA 6, HBD 1, PSA 97.19, QED 0.72
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCO
InChIKey: KFHUICCRGOQGNG-YDNXMHBPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.45, ALogP 2.14, HBA 5, HBD 2, PSA 119.78, QED 0.47
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Cl)c(N)c2)cc1Br
InChIKey: AAOZEEQGRPIIKF-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 391.67, ALogP 3.49, HBA 4, HBD 2, PSA 81.42, QED 0.78
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nc3nc(C)cc(C)n3n2)c1C
InChIKey: NHWSLAAEHHYVIC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.48, ALogP 2.78, HBA 8, HBD 0, PSA 74.31, QED 0.47
Compound (SMILES): Cc1cc(NS(=O)(=O)c2cn(C)nc2C)no1
InChIKey: YYBLIQRCEVBLCN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 256.29, ALogP 0.83, HBA 6, HBD 1, PSA 90.02, QED 0.88
Compound (SMILES): COc1ccccc1/C=C/C=C1/N=C(/C=C/c2ccc(Cl)cc2)OC1=O
InChIKey: WWOXPBKTIHRVCV-ISNHSJIUSA-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 365.82, ALogP 4.91, HBA 4, HBD 0, PSA 47.89, QED 0.56
Compound (SMILES): Nc1c(C(=O)NCC2CCCO2)sc(=S)n1-c1ccccc1
InChIKey: HIZMHZJVBVKXFK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.45, ALogP 2.76, HBA 6, HBD 2, PSA 69.28, QED 0.84
Compound (SMILES): O=C(Oc1ccccc1N1C(=O)CCC1=O)c1ccco1
InChIKey: MVPCAZWJUWECLZ-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 285.25, ALogP 2.15, HBA 5, HBD 0, PSA 76.82, QED 0.49
Compound (SMILES): CCOC(=O)c1sc(Nc2ccccc2Cl)nc1C.O=C(O)C(=O)O
InChIKey: PKPFLRGUVQYXLB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.78, ALogP 4.03, HBA 5, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CCCn1c(-c2cccnc2O)nc2cc(C)c(C)cc21
InChIKey: KLBOPMHPTPLEGD-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 281.36, ALogP 3.83, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)o1
InChIKey: XONSJYRUIPBDKC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.38, ALogP 3.17, HBA 6, HBD 1, PSA 80.91, QED 0.73
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(C(C(=O)O)c2ccccc2)C1=O
InChIKey: LAVUPXNADVCYTE-PTNGSMBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.47, ALogP 3.72, HBA 5, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): COc1cc(C)c(NC(=O)C(S)=NCc2ccccc2)cc1C
InChIKey: NLXXGARUUWIYJW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.44, ALogP 3.78, HBA 3, HBD 2, PSA 50.69, QED 0.5
Compound (SMILES): Cn1c(=O)n(C)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)c(Br)cc21
InChIKey: IQTCDUIQBFMZLV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 405.21, ALogP 2.8, HBA 6, HBD 1, PSA 99.17, QED 0.54
Compound (SMILES): CC1CC(CCC(=O)NC(=S)Nc2ccc(Cl)cn2)C(=O)O1
InChIKey: BFISUNQVFQUJLE-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 341.82, ALogP 2.28, HBA 5, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1
InChIKey: KCEWLHBSIZVCNI-OVCLIPMQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 499.27, ALogP 3.88, HBA 6, HBD 3, PSA 127.1, QED 0.44
Compound (SMILES): Cc1ccc(-n2c(SCC(N)=O)nnc2-c2cccnc2)c(C)c1
InChIKey: LLHCVWIEIRPOAK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.42, ALogP 2.52, HBA 6, HBD 1, PSA 86.69, QED 0.72
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NC1CCS(=O)(=O)C1
InChIKey: AYJRHSNNQGXGQX-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 430.51, ALogP 2.42, HBA 7, HBD 1, PSA 102.43, QED 0.62
Compound (SMILES): CCC(C)N(C(=O)COC(=O)CCc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1
InChIKey: MZONIZIQKNSOEK-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 420.53, ALogP 2.46, HBA 5, HBD 1, PSA 96.54, QED 0.66
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: DNMDRGKATDIALX-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.36, ALogP 4.05, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): CCN(CC)C(=O)CCCC(=O)N(CC)CC
InChIKey: NAGIZJPTJOEVKL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.36, ALogP 1.89, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: ZSQRVCOFFRLBDJ-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 489.55, ALogP 1.6, HBA 7, HBD 0, PSA 117.44, QED 0.57
Compound (SMILES): CCOc1ncccc1C(=O)Nc1ccc2nc(C)sc2c1
InChIKey: OCGQKYGAVQDWEE-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 313.38, ALogP 3.65, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCOc1ncccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: CLHCXXPJROCMEN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.37, ALogP 2.86, HBA 5, HBD 0, PSA 58.56, QED 0.82
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)C(=O)N1CCOCC1
InChIKey: BGPYBZJRHOPZNC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 324.36, ALogP 0.73, HBA 5, HBD 2, PSA 95.94, QED 0.78
Compound (SMILES): CSC1=NCCN1C(=O)c1c(F)cccc1F
InChIKey: ZCGCNPAEOOOHCY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 256.28, ALogP 2.14, HBA 3, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)c3ccccc3)oc2n1
InChIKey: XZMKCHCODYEMPF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.3, ALogP 3.26, HBA 4, HBD 1, PSA 69.12, QED 0.72
Compound (SMILES): O=C(CSc1nc2ccc[nH]c-2n1)Nc1ccccc1-c1ccccc1
InChIKey: SOMBWDMPNHOWGV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.44, ALogP 4.31, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): Cc1ccc(OCCOC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIKey: VRXDUMAMRBQBLD-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 333.34, ALogP 2.34, HBA 7, HBD 0, PSA 96.49, QED 0.33
Compound (SMILES): COc1ccccc1N1C(=O)NC(=O)/C(=C\c2cnn(-c3ccccc3)c2)C1=O
InChIKey: KGCBQYUEMURHIF-LFIBNONCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.38, ALogP 2.55, HBA 6, HBD 1, PSA 93.53, QED 0.55
Compound (SMILES): CCNC(S)=Nc1cc(OCC)c(NC(=O)c2ccco2)cc1OCC
InChIKey: IUHXYVBJKVKHQR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.47, ALogP 3.86, HBA 5, HBD 3, PSA 85.09, QED 0.37
Compound (SMILES): CCC1CCCCN1C(=O)CCCOc1ccccc1
InChIKey: CQKLCOSRPQDKNC-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 275.39, ALogP 3.64, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)c3noc4c3CCCC4)C2)c(C)c1
InChIKey: BWCWPRYBUPTUAB-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 382.46, ALogP 3.61, HBA 5, HBD 0, PSA 72.64, QED 0.76
Compound (SMILES): O=C1CC(/C=C/c2ccc(Cl)cc2)=Nc2ccccc2N1
InChIKey: RLEJJFDCZLNWMA-JXMROGBWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.76, ALogP 4.47, HBA 2, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): Cc1nc(S)nc(O)c1Cc1ccc(OCC(C)C)cc1
InChIKey: LXIGGPVNBZGRRE-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 304.42, ALogP 3.4, HBA 5, HBD 2, PSA 55.24, QED 0.66
Compound (SMILES): O=C(OC1CSc2nc3ccccc3n2C1)c1ccco1
InChIKey: CBNAFWWBDIYBDF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 300.34, ALogP 2.96, HBA 6, HBD 0, PSA 57.26, QED 0.68
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)Nc2cc(C)nn2-c2nc3ccccc3s2)CC1
InChIKey: IVOFWPFZNOYPMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 12538.6 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.53, ALogP 3, HBA 8, HBD 1, PSA 89.35, QED 0.61
Compound (SMILES): COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(S)=Nc2cc(C)ccc2C)cc1
InChIKey: JTTYJXZZBWRKTO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.61, ALogP 5.62, HBA 3, HBD 2, PSA 62.13, QED 0.33
Compound (SMILES): Cc1cc2ncn(C(=O)N3CCC(C)CC3)c2cc1C
InChIKey: VOWBZMVBYGELAY-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 271.36, ALogP 3.35, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIKey: YTMOBGRHJHXSFB-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 576.79, ALogP 2.9, HBA 6, HBD 1, PSA 107.1, QED 0.47
Compound (SMILES): CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2Cl)o1
InChIKey: UQYNQTVJFFSTPH-YRNVUSSQSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 361.23, ALogP 5.26, HBA 3, HBD 1, PSA 66.03, QED 0.6
Compound (SMILES): Cc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIKey: ZOUMTNJOZKZHEZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.48, ALogP 1.42, HBA 5, HBD 0, PSA 75.51, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCOc1ccccc1
InChIKey: DTPDDIJVYCLWMU-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 402.52, ALogP 3.58, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)NCCCN1CCOCC1
InChIKey: ORIZCCZZVRWLHU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.88, ALogP 1.66, HBA 5, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): O=C1N(c2ccc(Cl)c(Cl)c2)CN(Cc2ccccc2)CN1n1cnnc1
InChIKey: FZLNFCHFHXEVEQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.27, ALogP 3.58, HBA 5, HBD 0, PSA 57.5, QED 0.67
Compound (SMILES): O=C1CC(=O)Nc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1
InChIKey: QQDINDBWSFREOA-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 468.46, ALogP 2.5, HBA 5, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): O=C(Nc1nccs1)c1cccc2ccccc12
InChIKey: ONZHWNFCMPSMJO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.31, ALogP 3.55, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CC1=NN(C(=Nc2ccc(C(C)(C)C)cc2)Nc2nnc(C)s2)[C@H](c2ccc(C)cc2)S1
InChIKey: UHJNABPQRDPAJY-NRFANRHFSA-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 464.66, ALogP 6.63, HBA 6, HBD 1, PSA 65.77, QED 0.35
Compound (SMILES): CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1Cl
InChIKey: GADNKVJBROSOAU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.87, ALogP 4.14, HBA 6, HBD 2, PSA 118.41, QED 0.57
Compound (SMILES): Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: NZATZZGINMWOIA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 444.51, ALogP 0.53, HBA 7, HBD 2, PSA 119.27, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)Nc2cccs2)cc1OC
InChIKey: HSFMDHMROUNHNQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.36, ALogP 3.09, HBA 4, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): O=C(NC1c2ccccc2-c2ccccc21)C(c1ccccc1)c1ccccc1
InChIKey: ATLKUODOWUWRNN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 5.7, HBA 1, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: OWFJEUOLFWDDLQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.35, ALogP 2.02, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): CCOC(=O)c1ccccc1N=C(S)N1CCC(C(N)=O)CC1
InChIKey: YBWLMSSSPVLILP-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 335.43, ALogP 1.98, HBA 4, HBD 2, PSA 84.99, QED 0.38
Compound (SMILES): COc1ccc(OCC(=O)NNc2nc3ccccc3s2)cc1
InChIKey: SFKZPOSFNNVBOR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.38, ALogP 2.83, HBA 6, HBD 2, PSA 72.48, QED 0.68
Compound (SMILES): C=CCN(CC=C)C(=S)NC(=O)c1ccc(OC)cc1
InChIKey: ACLIHVLZFWCPMC-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 290.39, ALogP 2.38, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1cc(OC)ccc1OC
InChIKey: AZBSARMVWSOEPF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.36, ALogP 3.75, HBA 4, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): COc1ccc(C)cc1NC(=O)C1CC(=O)OC12CCCCC2
InChIKey: NJQIOCHZGMWJAB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.38, ALogP 3.21, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1
InChIKey: PMNXEXMMLCDUGS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.34, ALogP 2.57, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nncn1-c1ccccc1
InChIKey: HDGBNFKGVQTWLR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.42, ALogP 3.77, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): COc1ccc2c(=O)c3c(=O)n(-c4ccccc4)c(-c4ccc(C)cc4)nc3oc2c1
InChIKey: BGEQQURDLIUDMI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.43, ALogP 4.48, HBA 6, HBD 0, PSA 74.33, QED 0.41
Compound (SMILES): CCN=C(S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: KRPMUBGPEDASCB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.38, ALogP 2.02, HBA 4, HBD 1, PSA 61.98, QED 0.3
Compound (SMILES): CCCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
InChIKey: NKPUXVOBWAQOMP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.82, ALogP 3.04, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: ZLWQGNABQLEYHG-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 448.57, ALogP 5.3, HBA 4, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1
InChIKey: KEOOGBKOFCZCLI-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 447.51, ALogP 1.96, HBA 6, HBD 2, PSA 114.04, QED 0.64
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1Cc1ccc(F)cc1
InChIKey: LLNJUQCJFCJEPC-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 273.09, ALogP 2.74, HBA 3, HBD 0, PSA 34.89, QED 0.84