lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2cnccn2)cc1S(=O)(=O)N(C)C
InChIKey: WFAQKMFDRMYCLD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.37, ALogP 1.29, HBA 5, HBD 1, PSA 92.26, QED 0.92
Compound (SMILES): Cc1cccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)c2csnn2)c1
InChIKey: HQGFMNLNEPCVOP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 449.58, ALogP 4.07, HBA 6, HBD 1, PSA 88.08, QED 0.59
Compound (SMILES): CC(C)CC(COCc1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O
InChIKey: VGQXRXWZNAULAA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 544.54, ALogP 6.03, HBA 3, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NNC(=O)Nc1ccc(F)cc1F
InChIKey: RHMLPSYEELAZHO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 371.34, ALogP 3.35, HBA 3, HBD 3, PSA 79.46, QED 0.62
Compound (SMILES): COc1ccc(OC)c(C(c2c(O)oc3ccccc3c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIKey: ZZVLKKHYCLDSKC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 498.54, ALogP 4.49, HBA 8, HBD 1, PSA 95.83, QED 0.37
Compound (SMILES): N=C(COc1cccc(C(F)(F)F)c1)NNC(=O)c1cccnc1Oc1ccccc1
InChIKey: ACTGQYQVGKKIJU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.39, ALogP 4.18, HBA 5, HBD 3, PSA 96.33, QED 0.31
Compound (SMILES): O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCc2ccccc21
InChIKey: LXEHNIJYRNUGLL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 491.55, ALogP 3.05, HBA 7, HBD 0, PSA 82.13, QED 0.37
Compound (SMILES): CN(Cc1cccc2ncccc12)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1
InChIKey: MMEQGNABYRGQGF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.49, ALogP 2.72, HBA 4, HBD 1, PSA 65.54, QED 0.67
Compound (SMILES): O=C(CSc1nccc(-c2ccc(Br)cc2)n1)NCCc1ccccc1
InChIKey: IPMWNTOGKSAXPN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 428.36, ALogP 4.36, HBA 4, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: WGNDAYMYFBUBBP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 359.81, ALogP 2.59, HBA 3, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): Cc1nc2nc(C)n(-c3ccccc3)c2s1
InChIKey: SADYWVQCQWGINB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.31, ALogP 3.1, HBA 4, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): O=C(O)c1ccccc1-n1c(-c2ccccc2)cc2c1CCCC2=O
InChIKey: XKIBIULRIYPQJF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.37, ALogP 4.36, HBA 3, HBD 1, PSA 59.3, QED 0.78
Compound (SMILES): CN(Cc1nc(-c2cnccn2)no1)Cc1cccc2ccccc12
InChIKey: OXFIPTAIVVAXRC-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 331.38, ALogP 3.31, HBA 6, HBD 0, PSA 67.94, QED 0.56
Compound (SMILES): Cc1ccccc1N=C(S)N(C)C1(c2ccccc2Cl)CCCCC1=O
InChIKey: PUDYQKWZPJEYPD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.95, ALogP 5.54, HBA 2, HBD 1, PSA 32.67, QED 0.43
Compound (SMILES): COc1cccc(Nc2nnc(SCN3C(=O)c4ccccc4C3=O)s2)c1
InChIKey: XWNGHEPOPXCNKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.47, ALogP 3.64, HBA 8, HBD 1, PSA 84.42, QED 0.5
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1
InChIKey: VFAHEICETANQHY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.36, ALogP 2.96, HBA 4, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)NNc2ncnc3c2cnn3C)cc1
InChIKey: JBFKCRXXLOOGKK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.33, ALogP 1.06, HBA 7, HBD 2, PSA 93.96, QED 0.68
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)NCCc2ccccn2)cc1
InChIKey: SAWJGNGDHQKIFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.41, ALogP 3.24, HBA 5, HBD 1, PSA 77.25, QED 0.71
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c3ccccc3nc-2c1O
InChIKey: RPLRDSANCHYJSV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 513.58, ALogP 4.93, HBA 8, HBD 3, PSA 118.37, QED 0.21
Compound (SMILES): Cc1ccc2c(C)c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)oc2c1C
InChIKey: UTFNKOUSVJRLOG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.45, ALogP 2.94, HBA 4, HBD 2, PSA 102.4, QED 0.73
Compound (SMILES): CC(C)c1c(O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)nc1O
InChIKey: ZMMWYAPTLFITFU-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 359.45, ALogP 3.23, HBA 6, HBD 3, PSA 95.34, QED 0.56
Compound (SMILES): CCCCNC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1C
InChIKey: XCYLAXHMFOVCPK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.95, ALogP 3.63, HBA 7, HBD 2, PSA 98.72, QED 0.35
Compound (SMILES): Cc1ccccc1Oc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIKey: SNRATQFBTLMJHB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.4, ALogP 4.39, HBA 3, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3ccc(N4CCN(C)CC4)cc3C)coc2c1
InChIKey: FPXXSSMLWQMFBB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.49, ALogP 3.98, HBA 4, HBD 1, PSA 48.72, QED 0.75
Compound (SMILES): CC1CCC(C(C)C)C(OP(=O)(c2ccccc2)C(O)c2ccncc2)C1
InChIKey: DFAQFCNSQFINIH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.46, ALogP 5.15, HBA 4, HBD 1, PSA 59.42, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)/C1=C\c1ccco1
InChIKey: JIDXHGRXMZMRIL-PDGQHHTCSA-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 351.4, ALogP 4.16, HBA 4, HBD 0, PSA 59.75, QED 0.61
Compound (SMILES): CN(C(=O)c1cc(-n2cnnc2)ccc1Cl)c1ccccc1
InChIKey: SSQHQUAXXYTQSR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 312.76, ALogP 3.2, HBA 4, HBD 0, PSA 51.02, QED 0.75
Compound (SMILES): O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NCc1ccccc1
InChIKey: FMCQDOJMQXSWII-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.54, ALogP 3.27, HBA 3, HBD 2, PSA 57.26, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2C)c1NCCC#N
InChIKey: RLBNZUAXUPKJBH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.3, ALogP 1.47, HBA 7, HBD 1, PSA 92.83, QED 0.65
Compound (SMILES): Cc1cccc2cc(CN(C(S)=NCC(C)C)C3CCCC3)c(O)nc12
InChIKey: ORNCDESNIHBXMQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.55, ALogP 4.94, HBA 3, HBD 2, PSA 48.72, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1C(c2ccccc2)(c2ccccc2)[C@@]1(C)C(=O)OC
InChIKey: KZGQQRCNNNCTHF-QFBILLFUSA-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 324.38, ALogP 2.95, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): CCCNC(=O)c1ccc(Cl)cc1Cl
InChIKey: PEPIRIVIHQBSBF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.11, ALogP 3.13, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(-n2cc(CN3CCN(Cc4nccn4C)CC3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: NKVFJSGYMQEBRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.56, ALogP 4.04, HBA 6, HBD 0, PSA 42.12, QED 0.45
Compound (SMILES): CSc1ccc(C#N)cc1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: WFTCKUMGYLMESQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.23, ALogP 4.84, HBA 3, HBD 1, PSA 52.89, QED 0.82
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: MTCHNZSOQPCKSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.48, ALogP 3.72, HBA 8, HBD 1, PSA 95.07, QED 0.43
Compound (SMILES): O=c1[nH]n(-c2ccc(F)cc2)c2ncccc12
InChIKey: XSCKAXWCWRBEJM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 229.21, ALogP 1.85, HBA 3, HBD 1, PSA 50.68, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)CC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1C
InChIKey: VVGVCIFTQLNLOQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.33, ALogP 2.69, HBA 6, HBD 1, PSA 115.61, QED 0.27
Compound (SMILES): COc1ccccc1CNC(=O)c1sccc1C
InChIKey: FYUUWIPPTAJUFC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 261.35, ALogP 3, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1cccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SCC(=O)N2CCCC2)c1
InChIKey: NYYWQQYMLGAJJS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.5, ALogP 1.78, HBA 10, HBD 2, PSA 126.49, QED 0.53
Compound (SMILES): COC(=O)C1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1
InChIKey: WSFAXHLMQUUHQT-VMPITWQZSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 2.12, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): CCCCC(=O)Nc1ccc2c3c(cccc13)CC2
InChIKey: HHGYCUYWLBTDLC-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 253.34, ALogP 4.07, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(CCCN2CCN(c3ccc(F)cc3)CC2)C1=S
InChIKey: IHIKTYXHFTYBQV-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 515.63, ALogP 3.32, HBA 5, HBD 1, PSA 59.13, QED 0.52
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(CCN4CCOCC4)c3nc12
InChIKey: ASTLCPKKUHKBTC-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 466.54, ALogP 0.68, HBA 9, HBD 2, PSA 113.95, QED 0.52
Compound (SMILES): Cn1c(SCCC#N)nnc1-c1ccccc1F
InChIKey: PSEBFEULFUTSHL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.31, ALogP 2.63, HBA 5, HBD 0, PSA 54.5, QED 0.63
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIKey: PPLALPPAQCOPPI-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 284.33, ALogP 2.79, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NC1CC1
InChIKey: PSJLKBGZTZXHMG-DHZHZOJOSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.32, ALogP 2.66, HBA 2, HBD 2, PSA 68.68, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2ccccc2-c2ccc(C)o2)cc1
InChIKey: RSXCKYPCWAGIGM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 410.5, ALogP 3.89, HBA 4, HBD 2, PSA 94.4, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccccc3)c(C)o2)cc1
InChIKey: UIWCIUJGMRIVMS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.51, ALogP 2.93, HBA 6, HBD 1, PSA 98.5, QED 0.56
Compound (SMILES): CSc1nnc(-c2cccn(Cc3ccccc3)c2=O)o1
InChIKey: XYYRGCXYVMHFHK-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 299.36, ALogP 2.67, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/Nc3ccc4c(c3)OCO4)c3ccccc3C2=O)n1
InChIKey: AUYLCSAYDFMSIK-LDADJPATSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 399.41, ALogP 3.76, HBA 6, HBD 1, PSA 80.76, QED 0.53
Compound (SMILES): Cc1cccc(C)c1NCC(=O)N1CCN(Cc2ccccc2)CC1.Cl
InChIKey: CXDRCPLMYBYOJU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 337.47, ALogP 3.06, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccc(Br)s3)nc12
InChIKey: XTQOBCQQVGVHDH-VOTSOKGWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.22, ALogP 4.93, HBA 3, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCc1ccc(Cl)cc1
InChIKey: JTUMNMILCDZOQG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.85, ALogP 3.27, HBA 4, HBD 1, PSA 55.51, QED 0.58
Compound (SMILES): CCn1ncc([N+](=O)[O-])c1C(=O)N1CCc2ccccc2C1
InChIKey: GQJXSTMMFQSOOM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.32, ALogP 2.01, HBA 5, HBD 0, PSA 81.27, QED 0.64
Compound (SMILES): CCOC(=O)c1cc2sccc2n1CC(=O)c1ccc2c(c1)OCCO2
InChIKey: CSCXJQBZFVHUER-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.41, ALogP 3.53, HBA 7, HBD 0, PSA 66.76, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)NC(C)C
InChIKey: ZLMPGHJTTIDRHI-SAPNQHFASA-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 396.44, ALogP 1.79, HBA 8, HBD 2, PSA 123.52, QED 0.47
Compound (SMILES): CCN1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: MZQGFOWHHQGHQE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.46, ALogP 3.44, HBA 5, HBD 0, PSA 52.86, QED 0.6
Compound (SMILES): COc1cccc(CNc2nc[nH]n2)c1OCc1ccccc1F
InChIKey: TUIVHMOUNWPSLC-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.35, ALogP 3.14, HBA 5, HBD 2, PSA 72.06, QED 0.7
Compound (SMILES): Cc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nnnn2C)cc1
InChIKey: QRIYSBSMXKQMJR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.48, ALogP 2.18, HBA 7, HBD 2, PSA 101.8, QED 0.59
Compound (SMILES): COc1ccc(NC(S)=NCCCN2CCOCC2)cc1
InChIKey: UDLZWVQGPLAEOM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 309.44, ALogP 2.12, HBA 4, HBD 2, PSA 46.09, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(OCC(=O)O)c2)c1
InChIKey: SKCQCKZKLLVPQE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.3, ALogP 2.71, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2ccc(F)cc2)CC1
InChIKey: AIPOQWXLFZRLBZ-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 405.47, ALogP 4.86, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): O=P(O)(CN1CCCCC1)CN1CCCCC1
InChIKey: JXXMHQSIFPYJOB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 260.32, ALogP 2.14, HBA 3, HBD 1, PSA 43.78, QED 0.79
Compound (SMILES): COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)Cc1cnccn1
InChIKey: JONNTFLXBWNFIC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.45, ALogP 0.83, HBA 6, HBD 1, PSA 87.66, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIKey: SPCMBHSHPURQNF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.45, ALogP 3.79, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1ccc(N2CN(CCC3=CCCCC3)CN=C2S)cc1
InChIKey: AIARMSZYEHULPA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 315.49, ALogP 4.21, HBA 3, HBD 1, PSA 18.84, QED 0.66
Compound (SMILES): CCOC(=O)N1CCC(N(CCOC)C(=O)Nc2ccc(CC)cc2)CC1
InChIKey: BOFYVQBRNAPNNH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.49, ALogP 3.35, HBA 4, HBD 1, PSA 71.11, QED 0.79
Compound (SMILES): CCOc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OCC
InChIKey: LMWGTQIBJBDMGN-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 404.49, ALogP 3.31, HBA 7, HBD 0, PSA 77.43, QED 0.68
Compound (SMILES): CCc1ccc(OCc2ccc(C(=O)OC)o2)cc1
InChIKey: WAAUCSJLGYIACW-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 260.29, ALogP 3.21, HBA 4, HBD 0, PSA 48.67, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccc2)cc1C(S)=Nc1ccccc1
InChIKey: UBYPTYAEDLWULZ-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 293.4, ALogP 4.19, HBA 3, HBD 1, PSA 30.18, QED 0.44
Compound (SMILES): CC1(C)CC(=O)C(C(c2ccccc2F)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIKey: FJIVKPZLEXKUAB-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 386.46, ALogP 4.06, HBA 4, HBD 0, PSA 68.28, QED 0.73
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NC1CCCCC1
InChIKey: LCFWTKVXUUNAHU-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 397.44, ALogP 2.84, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CSc1cccc(NC(=O)/C=C/c2ccco2)c1
InChIKey: BLAGBVQEILHUGO-BQYQJAHWSA-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 259.33, ALogP 3.65, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccccc1Cl
InChIKey: FBQVBLFJBLYVPZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.59, ALogP 4.81, HBA 3, HBD 2, PSA 55.81, QED 0.78
Compound (SMILES): Cc1ccccc1Nc1cccc2nonc12
InChIKey: YFVNYLDWWHJUQE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 225.25, ALogP 3.27, HBA 4, HBD 1, PSA 50.95, QED 0.73
Compound (SMILES): Cc1ccc(C[S+]([O-])Cc2ccc(C(=O)NC3CCCCCC3)o2)cc1
InChIKey: XLIDREJQWFZMJC-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 373.52, ALogP 4.49, HBA 3, HBD 1, PSA 65.3, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccccc3nc2O)cc1
InChIKey: TVKPSNPXSOEXLJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.48, ALogP 3.63, HBA 7, HBD 1, PSA 126.53, QED 0.34
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIKey: YLBZGOGGPRBEQK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.44, ALogP 3.86, HBA 6, HBD 1, PSA 91.86, QED 0.51
Compound (SMILES): C=CCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIKey: OKHOHCBTKXOAQJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.51, ALogP 1.13, HBA 7, HBD 1, PSA 122.09, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3nnc(-c4ccccc4)o3)c2C#N)cc1OC
InChIKey: IOJYLKXAYVIVMR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 520.61, ALogP 6.96, HBA 8, HBD 0, PSA 94.06, QED 0.2
Compound (SMILES): c1ccc(Cc2noc(CN3CCCN(C4Cc5ccccc5C4)CC3)n2)cc1
InChIKey: FGAMLVOKAKGVAR-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.52, ALogP 3.34, HBA 5, HBD 0, PSA 45.4, QED 0.67
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1
InChIKey: ZSJKAORSOXTEOY-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 558.06, ALogP 3.18, HBA 8, HBD 3, PSA 142.11, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Nc1ccncc1
InChIKey: CBVRFKHXYHKVSG-SNAWJCMRSA-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 258.71, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCCCCc1ccc(OCCCC[n+]2ccccc2)c(CCCCC)c1.[Cl-]
InChIKey: RRUFFISIXQTINO-UHFFFAOYSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.59, ALogP 6.3, HBA 1, HBD 0, PSA 13.11, QED 0.28
Compound (SMILES): CCCCn1c(N)c(N(CCOC)C(=O)CN2c3ccccc3CC2C)c(=O)[nH]c1=O
InChIKey: OFZCJBNIEPNVSY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.52, ALogP 1.35, HBA 7, HBD 2, PSA 113.66, QED 0.62
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1OC
InChIKey: DARHZLNDDGPJBG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 433.46, ALogP 2.25, HBA 8, HBD 1, PSA 101.55, QED 0.54
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)SC1=S
InChIKey: SWDYMRUGEGFTAP-FLIBITNWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.44, ALogP 2.56, HBA 6, HBD 1, PSA 73.99, QED 0.66
Compound (SMILES): Cc1cc(C)c(-c2c(O)c3c(n(C)c2=O)CC(C)(C)CC3=O)c(C)c1
InChIKey: FNNIBDQTBWLLEO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.84, HBA 4, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): C=CCN1C(=O)C2(NNc3ccccc3O2)c2ccccc21
InChIKey: QHABVBKYIVCSQL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.33, ALogP 2.38, HBA 4, HBD 2, PSA 53.6, QED 0.83