lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3Cl)sc2n1
InChIKey: SLFZKYXGPCDCMK-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 497, ALogP 5.07, HBA 7, HBD 1, PSA 74.25, QED 0.42
Compound (SMILES): CCOc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: BNGOHMKFOIOFSS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.41, ALogP 4.75, HBA 4, HBD 3, PSA 82, QED 0.47
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)C1C
InChIKey: GGXAALFNHOXMQN-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 398.46, ALogP 3.63, HBA 5, HBD 2, PSA 97.64, QED 0.72
Compound (SMILES): CC1=CC(C)(C)N(S(=O)(=O)c2ccc(F)cc2)c2ccccc21
InChIKey: UILXWMNQUXJHST-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.41, ALogP 4.22, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): [O-][S+](Cc1ccc(Br)cc1)Cc1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccccc1
InChIKey: WDXXTHDTZIGUAR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 567.36, ALogP 7.08, HBA 5, HBD 0, PSA 53.77, QED 0.17
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)C2=C3SC=C(c4ccccc4)N3CC2)c1
InChIKey: SIPZTURKENZOSR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.54, ALogP 3.78, HBA 5, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccccc1Cl
InChIKey: VXTDSXMHPLWVAC-SDNWHVSQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.01, ALogP 3.78, HBA 5, HBD 1, PSA 92.78, QED 0.45
Compound (SMILES): Cl.O=C(CC1=NC2(CCCC2)Cc2ccccc21)N1CCOCC1
InChIKey: QFLFDNCMIIWLSC-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 312.41, ALogP 2.59, HBA 3, HBD 0, PSA 41.9, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)Sc1c(ccc3ccccc13)N2
InChIKey: FOEVXYGXVGBVKD-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Synthesized analogs. (Class of assay: confirmatory) [Related pubchem assays: 1796 (Summary AID (NOX1 inhibitors)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 1792 (Primary Screen (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibition)), 2556 (Dose response counterscreen (Xanthine Oxidase inhibitors)), 2538 (Dose response (NOX1 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 1471 nM (pChEMBL 5.829999923706055)
Descriptors: MW 263.37, ALogP 5.36, HBA 2, HBD 1, PSA 12.03, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(O)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: SFIYCVMXQGQIRF-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 311.34, ALogP 3.63, HBA 5, HBD 1, PSA 60.81, QED 0.8
Compound (SMILES): CCN(C(=O)Cn1cc(C(F)(F)F)ccc1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HIBRVMYYTMPOMH-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 463.42, ALogP 1.4, HBA 7, HBD 2, PSA 123.19, QED 0.57
Compound (SMILES): NC(S)=NN=C1c2cc(S(=O)(=O)N3CCOCC3)ccc2-c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: JCALOUXLTTVDSF-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 551.67, ALogP 0.71, HBA 8, HBD 2, PSA 143.96, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1
InChIKey: OTYWQKLBAFKSLO-ZHACJKMWSA-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 376.37, ALogP 3.88, HBA 4, HBD 3, PSA 108.64, QED 0.57
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCCC3=CCCCC3)c3ccccc3c2=O)cc1
InChIKey: PVXRHUPLVMLTSD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.53, ALogP 3.13, HBA 6, HBD 2, PSA 102.32, QED 0.5
Compound (SMILES): CCCSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2
InChIKey: JFKSONUOPGJIKZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.49, ALogP 3.91, HBA 5, HBD 0, PSA 49.15, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(CSc3nnc(C)s3)cc2)c1
InChIKey: VUGCAMSIPFUOSL-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 369.52, ALogP 5.01, HBA 5, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc3c2N1CCC3
InChIKey: YBOVNPCKRGXAOR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.39, ALogP 2.23, HBA 5, HBD 1, PSA 109.62, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C)c3O)CC2)cc1
InChIKey: ZFMJKTTZSLCSEZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 360.48, ALogP 2.52, HBA 4, HBD 1, PSA 60.85, QED 0.91
Compound (SMILES): c1coc(CNc2[nH]cnc3nncc2-3)c1
InChIKey: KWGOKOFSPBXMSX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 215.22, ALogP 1.51, HBA 5, HBD 2, PSA 79.63, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: JNOHSCGTIKNFFD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 515.01, ALogP 2.71, HBA 7, HBD 1, PSA 126.92, QED 0.56
Compound (SMILES): Cc1ccccc1OCCSc1nnc(-c2cccnc2)n1N
InChIKey: ODQWIKFFURBCOF-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 327.41, ALogP 2.53, HBA 7, HBD 1, PSA 78.85, QED 0.43
Compound (SMILES): COc1ccccc1CNC(=O)CCN1C(=O)COc2ccc(C)cc21
InChIKey: HFIVERBXALGHJH-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 354.41, ALogP 2.44, HBA 4, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1
InChIKey: NVBWYTAPNPZWJA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.38, ALogP 4.11, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c(C)c1OC)CC2
InChIKey: ILJTXKNIYLUOKP-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 357.45, ALogP 3.59, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: HLPISYQACRGDDO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.38, ALogP 4.02, HBA 7, HBD 1, PSA 99.62, QED 0.51
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3ccc4c(c3)OCO4)c(O)nc2c1
InChIKey: WTHUDRJFAXPKLX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.37, ALogP 2.95, HBA 5, HBD 2, PSA 80.68, QED 0.76
Compound (SMILES): CN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIKey: PTZVTEUNKZJKNQ-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 265.29, ALogP 1.23, HBA 4, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: NCLDUAMXEMDHNL-LBPRGKRZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.47, ALogP 0.43, HBA 6, HBD 3, PSA 127.59, QED 0.57
Compound (SMILES): Cc1ccc(OCc2ccccc2Br)c([N+](=O)[O-])n1
InChIKey: DNTVMCHXDSGGBN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.15, ALogP 3.64, HBA 4, HBD 0, PSA 65.26, QED 0.64
Compound (SMILES): Cc1nc2cc([N+](=O)[O-])ccc2c(=O)n1-c1ccccc1[N+](=O)[O-]
InChIKey: NXQAIHUQHNRURK-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 326.27, ALogP 2.51, HBA 7, HBD 0, PSA 121.17, QED 0.54
Compound (SMILES): COc1cc(CN/C(C)=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(OC)c1
InChIKey: HBSGQLQSPOWYCV-AQTBWJFISA-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 401.46, ALogP 2.48, HBA 6, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2nc3c(C)cccc3s2)o1
InChIKey: QQVJWKCKUMWPNS-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 287.34, ALogP 3.46, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: XLTSEMRSMZTFGF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.97, ALogP 2.08, HBA 7, HBD 1, PSA 110.08, QED 0.56
Compound (SMILES): CNc1ccccc1C(C)(C)c1cc(-c2ccc(F)cc2)no1
InChIKey: RGXQSTAXYTZFAH-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 310.37, ALogP 4.85, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): Cc1cc(C)n(CC(=O)N2c3ccccc3Sc3ccccc32)n1
InChIKey: XZZCLOQOKWDMGP-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 335.43, ALogP 4.33, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): CC(C)CNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: XPAAWHPFDJQHOH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.43, ALogP 1.85, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1
InChIKey: DRGGAPRTRQLDIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.6, ALogP 2.77, HBA 6, HBD 1, PSA 112.86, QED 0.5
Compound (SMILES): Cc1c(C)n(C(=O)CSc2nc[nH]n2)c2ccccc12
InChIKey: DOQBIKMAONJCGW-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 286.36, ALogP 2.81, HBA 5, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCCC1
InChIKey: RESJHCJHPFTUTO-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 313.35, ALogP 2.28, HBA 4, HBD 0, PSA 59.75, QED 0.82
Compound (SMILES): CC1CCCCN1S(=O)(=O)Cc1ccccc1Cl
InChIKey: KZGJNSSPDGETOV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.81, ALogP 3.04, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CC(C)n1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIKey: DJPVGDDXCJKAOT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.43, ALogP 4.74, HBA 3, HBD 0, PSA 17.82, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1OC
InChIKey: MLIFRKPNGRYUGC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.47, ALogP 2.81, HBA 9, HBD 1, PSA 103.78, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)OC(C)C(=O)c2cc(C)c(C)cc2C)o1
InChIKey: FLWJVTNUVQIXHS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.35, ALogP 3.94, HBA 4, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): CCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2C2CC2)cc1OC
InChIKey: XCAJTRICEMIUNO-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 400.52, ALogP 3.69, HBA 4, HBD 0, PSA 59.08, QED 0.7
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCCCC4)cc32)cc1
InChIKey: HRYDBWNRNGYAJT-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 450.54, ALogP 4.1, HBA 5, HBD 0, PSA 76.15, QED 0.64
Compound (SMILES): CCC(C)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N1Cc2ccccc2C1=O
InChIKey: MISFWVOXIRKMJD-YFKXAPIDSA-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 366.42, ALogP 3.42, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): COc1cc(CN2CCC(C)CC2)ccc1OCc1ccccc1.O=C(O)C(=O)O
InChIKey: HJMJUHYWKGTHMH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.45, ALogP 4.51, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Cc1nn(C)c(=O)c(N)c1-c1cc(-c2ccc(Cl)c(Cl)c2)[nH]n1
InChIKey: LLHOWJNGWYUAFI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.21, ALogP 3.03, HBA 5, HBD 2, PSA 89.59, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(CCCC(=O)O)C1
InChIKey: AOIDTYRNPZRICU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 4.09, HBA 6, HBD 1, PSA 89.21, QED 0.63
Compound (SMILES): Cc1c(NC(=O)c2c(NC(=O)CNC3CC3)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C.O=C(O)C(=O)O
InChIKey: VRGDNJPXCQEAHH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 479.61, ALogP 3.37, HBA 7, HBD 3, PSA 97.16, QED 0.48
Compound (SMILES): CCOC(=O)C1=NN(c2ccc(Cl)cc2)/C(=C/C2=NCCc3cc(OC)c(OC)cc32)S1
InChIKey: SPZLGBNVOJVCAE-BKUYFWCQSA-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 471.97, ALogP 4.67, HBA 8, HBD 0, PSA 72.72, QED 0.57
Compound (SMILES): CCc1ccc(NC(=S)N2CCN(c3cccc(OC)c3)CC2)cc1
InChIKey: IZFZPHXRJBSBPW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.51, ALogP 3.78, HBA 3, HBD 1, PSA 27.74, QED 0.84
Compound (SMILES): NC(S)=Nc1ccc2cc[nH]c2c1
InChIKey: MFFJEOWVMAIHGL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 191.26, ALogP 2.04, HBA 1, HBD 3, PSA 54.17, QED 0.36
Compound (SMILES): O=Cc1c(Cl)nc2ccccn2c1=O
InChIKey: VHLHXLJSHPMFCL-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 208.6, ALogP 1.16, HBA 4, HBD 0, PSA 51.44, QED 0.52
Compound (SMILES): CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12
InChIKey: BPOGOQXHEUCRFB-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 412.42, ALogP 2.4, HBA 6, HBD 1, PSA 86.63, QED 0.57
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(C(=O)N(C)C)C2)cc1
InChIKey: ASPHWZMSXHDTCO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.43, ALogP 2.05, HBA 2, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)C2c2ccc(O)c(OC)c2)cc1
InChIKey: QTMNVQYKENLJFC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.49, ALogP 3.58, HBA 7, HBD 2, PSA 105.53, QED 0.3
Compound (SMILES): CC(C)(C)CN1CCNC(=O)C1CC(=O)NCCc1ccccc1F
InChIKey: KDMKDTBNDIRHFJ-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 349.45, ALogP 1.72, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(O)c(N=NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: WXEKJQZETAOJBS-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 462.53, ALogP 5.08, HBA 6, HBD 2, PSA 113.12, QED 0.39
Compound (SMILES): Cc1occc1C(=O)N(C)CC1CCCN(CCc2ccccc2F)C1
InChIKey: BJUPEIVJTUVQDA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.46, ALogP 3.75, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): C=CCOc1ccc(CNc2nn[nH]n2)cc1OC
InChIKey: SFULIGHYOIDXRO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.29, ALogP 1.39, HBA 6, HBD 2, PSA 84.95, QED 0.73
Compound (SMILES): Cc1cnn(-c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)c1
InChIKey: MRCTUTQYAXBAGP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.75, ALogP 2.94, HBA 6, HBD 0, PSA 60.9, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCSCc2ccco2)cc1
InChIKey: NVYAFTXOTCYVBS-RMKNXTFCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.41, ALogP 3.35, HBA 4, HBD 1, PSA 51.47, QED 0.6
Compound (SMILES): CN(C)c1ccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)cc1
InChIKey: DORUFEBPUPGXPT-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 394.48, ALogP 2.33, HBA 6, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): C=CCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl
InChIKey: FFVRPMQZSMEQSJ-SFRRXYARSA-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 366.85, ALogP 3.97, HBA 2, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): Cc1cc(Sc2nc(NC(C)C)nc(NC(C)C)n2)nc(Cl)n1
InChIKey: VEPGLIZYYQDXHB-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 353.88, ALogP 3.42, HBA 8, HBD 2, PSA 88.51, QED 0.6
Compound (SMILES): C=CCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1
InChIKey: UTFPYFQTMUNJSN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 342.42, ALogP 2.97, HBA 4, HBD 1, PSA 62.55, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)N2C(=O)CSC2=NC1c1ccc2c(c1)OCO2
InChIKey: YXEFOJWYQVJLJK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.36, ALogP 1.85, HBA 7, HBD 0, PSA 77.43, QED 0.76
Compound (SMILES): O=C(CSc1nnc(-c2csc3c2CCCC3)o1)Nc1ccccc1
InChIKey: GKKQFKDNACKZOK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 371.49, ALogP 4.41, HBA 6, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: LQOFJEXLVIWFLM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.81, ALogP 2.45, HBA 4, HBD 2, PSA 76.02, QED 0.83
Compound (SMILES): CCCS(=O)(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: QIVWLUXRJPUQBX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.35, ALogP 0.78, HBA 4, HBD 0, PSA 70.83, QED 0.82
Compound (SMILES): COc1ccc2c(C)c(C(=O)O)oc2c1
InChIKey: CQZZSFNTQLCLJF-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 206.2, ALogP 2.45, HBA 3, HBD 1, PSA 59.67, QED 0.82
Compound (SMILES): O=C(CN1CCN(Cc2cccc(Cl)c2)C1=O)NCc1ccccn1
InChIKey: WYYFYEGTZKMYIH-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 358.83, ALogP 2.29, HBA 3, HBD 1, PSA 65.54, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)C[n+]2ccn(C3=C([O-])c4ccccc4C3=O)c2)cc1
InChIKey: BKLCLPKXFLEDSN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.39, ALogP 1.61, HBA 4, HBD 1, PSA 78.04, QED 0.72
Compound (SMILES): O=S(=O)(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc2c(c1)OCCO2
InChIKey: QAJSCHRUFKSMAI-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 470.49, ALogP 4.12, HBA 6, HBD 1, PSA 77.52, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2cccnc2)cc1
InChIKey: IBBYGPUGAJFHFW-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 362.39, ALogP 3.04, HBA 5, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIKey: VQEXMJIEVJAZFR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.59, ALogP 3.79, HBA 7, HBD 0, PSA 50.08, QED 0.59
Compound (SMILES): COCC(COCCCNC(=O)Nc1ccc(Br)cc1)OC
InChIKey: PBLKEPUESQCABM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 375.26, ALogP 2.64, HBA 4, HBD 2, PSA 68.82, QED 0.62
Compound (SMILES): CC(C)C(OC(=O)c1cccs1)C(=O)NCc1cccs1
InChIKey: YRMWNJJGZIIGOS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.44, ALogP 3.31, HBA 5, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): NC(Cc1ccccc1)c1nc(-c2ccccc2)no1
InChIKey: GVHZOOKPKNWNPE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.32, ALogP 2.98, HBA 4, HBD 1, PSA 64.94, QED 0.79
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NC(C)C)ccc12
InChIKey: IVCDHJCWFYYRJK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.34, ALogP 1.55, HBA 6, HBD 1, PSA 94.84, QED 0.64
Compound (SMILES): COc1ccc(Nc2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)cc1
InChIKey: UVGQCXVGBXAKND-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.91, ALogP 4.69, HBA 6, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NCc1cccs1
InChIKey: AYLZUGOIWKGONM-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.95, ALogP 2.66, HBA 6, HBD 1, PSA 92.78, QED 0.67
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCC1C1CCCC1
InChIKey: SBWNPLZHDNDQBZ-SDNWHVSQSA-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 285.34, ALogP 4.15, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2cc(Br)c(O)c(O)c12
InChIKey: IHNVIGMYLGNLIA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.16, ALogP 2.84, HBA 5, HBD 2, PSA 71.69, QED 0.66
Compound (SMILES): CCC(C)Nc1nc(-c2cccc(OC)c2O)nc2ccccc12
InChIKey: NVUNWZYFZHBYIH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.4, ALogP 4.22, HBA 5, HBD 2, PSA 67.27, QED 0.74
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1cccc(OC(=S)N2CCOCC2)c1
InChIKey: PWMIWEPTWWAQOX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.32, ALogP 3.7, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cccc2nonc12
InChIKey: FXZYHKONSVVMGW-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 289.32, ALogP 2.33, HBA 5, HBD 1, PSA 85.09, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)N1CC1c1ccccc1
InChIKey: FSAFBQPXLUMRDP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 259.33, ALogP 2.43, HBA 2, HBD 0, PSA 37.15, QED 0.79