lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2ccc(Cl)cc2Cl)on1
InChIKey: INGNTKMAQQRVRF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.2, ALogP 4.32, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIKey: GFWRJXGWOSGFEZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 238.24, ALogP 2.14, HBA 4, HBD 1, PSA 83.68, QED 0.63
Compound (SMILES): C[C@H]1Cc2c(-c3ccccc3)nc3c(c2CO1)CN(S(=O)(=O)c1ccc(Cl)c2nonc12)CC3
InChIKey: IWCBRSXOJBFGIA-AWEZNQCLSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 496.98, ALogP 4.15, HBA 7, HBD 0, PSA 98.42, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2Oc2nc3ccccc3nc21
InChIKey: YYTGPIRGEJLTHD-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 409.85, ALogP 4.92, HBA 5, HBD 0, PSA 72.39, QED 0.47
Compound (SMILES): CCCn1c(O)c(C#N)c(C)c(CN2CCCC(C)C2)c1=O
InChIKey: QCHBOQHRGXSTIX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 13034 nM (pChEMBL 4.880000114440918)
Descriptors: MW 303.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.26, QED 0.93
Compound (SMILES): CCc1cccc2c(C(=S)N3CCOCC3)c[nH]c12
InChIKey: ZTCXXDIWLICJIX-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 274.39, ALogP 2.74, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): O=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)Nc1cccc(C(=O)O)c1
InChIKey: ASRCTCMQXOEYGG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 452.47, ALogP 3.22, HBA 4, HBD 2, PSA 103.78, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O
InChIKey: QDFFXPSGOITANH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.38, ALogP 2.1, HBA 5, HBD 2, PSA 101.57, QED 0.81
Compound (SMILES): Cc1c(CCC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: UFSOZYKZIKZDGN-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 513.59, ALogP 5.3, HBA 5, HBD 1, PSA 100.96, QED 0.36
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc(Cl)c3)cc12
InChIKey: PTILRIHWSJUZBH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 367.86, ALogP 5.3, HBA 4, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): O=C(CSc1ccccc1C(=O)N1CCCCC1)NCC1CCCCC1
InChIKey: ZUTLTYLGQMZNGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 7051 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.55, ALogP 4.1, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CC(C)c1cc(NCC2CCCO2)n2c(nc3ccccc32)c1C#N
InChIKey: YGCYWUNZOBNWJZ-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 334.42, ALogP 4.07, HBA 5, HBD 1, PSA 62.35, QED 0.78
Compound (SMILES): CCCNC(=O)c1cc2ccccc2c(=O)o1
InChIKey: PHZLPPXHFATYTA-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 231.25, ALogP 1.93, HBA 3, HBD 1, PSA 59.31, QED 0.88
Compound (SMILES): CCc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCC4)nn3)c2C)cc1
InChIKey: CXARMXCCKPJERM-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 418.55, ALogP 4.01, HBA 6, HBD 1, PSA 75.94, QED 0.63
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC2(CCN(C(=O)c3ccncc3)CC2)C1
InChIKey: AFRSAGOQRXEWNE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.41, ALogP 2.99, HBA 3, HBD 1, PSA 65.54, QED 0.89
Compound (SMILES): CC(C)c1n[nH]c2c1C(Cc1ccccc1)C(C#N)=C(N)O2
InChIKey: ZGHROGUHGFCADE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.36, ALogP 2.95, HBA 4, HBD 2, PSA 87.72, QED 0.91
Compound (SMILES): O=C(NC(=S)Nc1ncccn1)c1ccc(Cl)cc1Cl
InChIKey: WNFWPQRDLPSLMY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.2, ALogP 2.91, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): CC(C)C(=O)Nc1nnc(CCN2CCCCC2)s1
InChIKey: GNQHMLCDXYKWDX-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 282.41, ALogP 2.16, HBA 5, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): Cc1ccccc1-n1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIKey: GTPYFANFLCQIOU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.37, ALogP 4.27, HBA 5, HBD 0, PSA 78.03, QED 0.41
Compound (SMILES): CC(C)c1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1
InChIKey: MSDFIOSHSHNCPF-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 333.44, ALogP 3.27, HBA 6, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)cc1OC
InChIKey: MIEZNECIFUWQDJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.57, ALogP 1.48, HBA 10, HBD 1, PSA 109.38, QED 0.47
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIKey: HONBOHHEUASBNG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.97, ALogP 2.44, HBA 3, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): COCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2cccc3ccccc23)CCCC1
InChIKey: XPPWOFVVNDFVPR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.52, ALogP 2.95, HBA 8, HBD 1, PSA 111.47, QED 0.56
Compound (SMILES): COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1
InChIKey: ZEIGMPJYHXFANB-GDNBJRDFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.37, ALogP 1.95, HBA 6, HBD 1, PSA 94.17, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2ccc3ncnc(NC4CCNCC4)c3c2)c1
InChIKey: OTOZEMOGHCKFTI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.41, ALogP 3.33, HBA 5, HBD 2, PSA 73.63, QED 0.77
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)c(C)c1
InChIKey: QVSDFGWHLROQFG-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 386.5, ALogP 4.42, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2scc(C3CC3)c2c1=O
InChIKey: KPFCCXJYQUFGRV-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 443.55, ALogP 3.73, HBA 8, HBD 1, PSA 94.2, QED 0.23
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(C(=O)C3CCCCC3)c3ccccc32)c1
InChIKey: WOWVWYNGWYMNJL-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 390.48, ALogP 5.05, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): CCN(CC)C(=O)C1=C(C)NC(=O)NC1c1c(F)cccc1Cl
InChIKey: MYXQKUQIYAXYPP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 339.8, ALogP 2.98, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccsc3)C2=O)cc1
InChIKey: KJJAPAGOCKTXCV-ZROIWOOFSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.38, ALogP 2.98, HBA 4, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2cc3ccccc3oc2=O)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIKey: JSIUIRIMMQFPTA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.92, ALogP 4.98, HBA 6, HBD 0, PSA 96.9, QED 0.23
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1
InChIKey: WBVIRDIDIFJCDT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.5, ALogP 1.81, HBA 8, HBD 3, PSA 135.2, QED 0.49
Compound (SMILES): COc1cc(NC(S)=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC
InChIKey: BGZZNKOWUSOPRR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 467.57, ALogP 2.76, HBA 7, HBD 2, PSA 98.69, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccccc3F)nc1n2C
InChIKey: SVPMDMVNRUDMER-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 397.44, ALogP 3.4, HBA 7, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): COc1ccc(CSc2nnc(C)n2N)cc1[N+](=O)[O-]
InChIKey: DJTFNDWOTKSPON-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.32, ALogP 1.51, HBA 8, HBD 1, PSA 109.1, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nn2cnnc2)cc1
InChIKey: ZZYOJZSBDYNRFZ-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 335.39, ALogP 0.51, HBA 6, HBD 1, PSA 97.19, QED 0.88
Compound (SMILES): CC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1
InChIKey: ZNRWELKYFJBPSJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 418.54, ALogP 0.24, HBA 9, HBD 0, PSA 77.53, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)cc1C
InChIKey: HGORDSCFLCBZAH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.53, ALogP 5.05, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): COCCn1nnnc1C(c1cc2cc(C)ccc2nc1O)N1CCCCCC1
InChIKey: AKRAWXRDCDFPFV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.5, ALogP 2.85, HBA 8, HBD 1, PSA 89.19, QED 0.69
Compound (SMILES): CCCC1C(=O)N(Cc2ccccc2)C(=O)CC1C
InChIKey: ULPFUSVHWSEKAW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.35, ALogP 3, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): Cc1cccnc1NC(=O)Nc1ccc(F)cc1
InChIKey: KBPFLXIUTRAXJS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 245.26, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Cc1c(CCC(=O)N2CCC(C(=O)NCCCCCC(=O)O)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: MUTHFWKTJAVIIE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 550.65, ALogP 4.66, HBA 6, HBD 2, PSA 130.06, QED 0.28
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NC1CCCC1)S(C)(=O)=O
InChIKey: ZXXPVISGIOSTOE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.42, ALogP 1.73, HBA 5, HBD 1, PSA 109.62, QED 0.62
Compound (SMILES): O=C(NCCC1=CCCCC1)C(=O)NCc1ccccc1Cl
InChIKey: VXXBQNPNWAKORA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.82, ALogP 2.96, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1Cl
InChIKey: IQHPLXPYLPDHKM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.82, ALogP 4.45, HBA 5, HBD 2, PSA 89.8, QED 0.64
Compound (SMILES): COc1cccc(-n2c(-c3ccccc3)cnc2S)c1
InChIKey: MGRPQDYHNRJIHF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.37, ALogP 3.84, HBA 4, HBD 1, PSA 27.05, QED 0.74
Compound (SMILES): CCNc1ccccc1CP(=O)(c1ccccc1)c1ccccc1O
InChIKey: IRSZJQSWKITYOA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.39, ALogP 4.34, HBA 3, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2
InChIKey: ACEVCRKQUPFNDX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.85, ALogP 3.99, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIKey: XHJZFGOMDNIJLB-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 437.91, ALogP 4.96, HBA 6, HBD 0, PSA 64.55, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(F)c1
InChIKey: YQUYFZNCCDXANN-SFHVURJKSA-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 370.45, ALogP 3.7, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)COc1cc(C)nc(C(C)C)n1
InChIKey: QRMXIBWFDMPHLB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.37, ALogP 2.93, HBA 5, HBD 1, PSA 73.34, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)nc1
InChIKey: MFHQCJZFAVCQTC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.39, ALogP 4.03, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCc1nn2c(=O)cc(COc3ccc(/C=C4\C(=N)N5N=C(C)SC5=NC4=O)cc3)nc2s1
InChIKey: TWNBCGPHQFRFOW-HINGXDCCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 479.55, ALogP 2.93, HBA 10, HBD 1, PSA 125.37, QED 0.56
Compound (SMILES): COc1ccc(-n2cnnc2SC(C)c2nc(O)c3c(C)c(C)sc3n2)cc1
InChIKey: HUKKCFAPUOUOIK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.53, ALogP 4.46, HBA 9, HBD 1, PSA 85.95, QED 0.48
Compound (SMILES): O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl
InChIKey: PWPJGUXAGUPAHP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 511.15, ALogP 6.11, HBA 3, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): Cc1cc(-c2csc(Nc3ccc(C#N)cc3)n2)c(C)n1Cc1ccccc1
InChIKey: OLVJSGXIYISIQJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Luminescence dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase: synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.51, ALogP 5.89, HBA 5, HBD 1, PSA 53.64, QED 0.47
Compound (SMILES): COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccccc3Cl)c2)c2ccccc12
InChIKey: HSPVPGLPNVPELQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 472.98, ALogP 6.2, HBA 5, HBD 1, PSA 67.35, QED 0.37
Compound (SMILES): CC(C)Cn1c(=O)c2ccccc2c2ccccc2c1=O
InChIKey: OKDQSIDHIDNLLZ-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 279.34, ALogP 3.17, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): Cc1ccc(C2CC(=O)Oc3cc(C)c(Cl)cc32)cc1
InChIKey: WOIMEMVQEPIWSZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.76, ALogP 4.4, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2
InChIKey: OKXGDCPPSJAKPN-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 318.37, ALogP 3.3, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): CC(C)(C)CC(=O)Nc1nnc(SCC(=O)N2CCCCC2)s1
InChIKey: UGVAHMPWQBKFLU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.52, ALogP 3.02, HBA 6, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CCl)n2)cc1
InChIKey: NDCXQFXHUZSBIB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 249.71, ALogP 2.24, HBA 5, HBD 2, PSA 76.72, QED 0.82
Compound (SMILES): Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4)c3)nc2s1
InChIKey: HERPFIJBRRVRHZ-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 449.49, ALogP 3.44, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NC(C)C
InChIKey: XNRMIULTBWTSOE-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 227.69, ALogP 2.49, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1
InChIKey: JJSFGXVYIIOXLG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.89, ALogP 0.89, HBA 8, HBD 0, PSA 68.3, QED 0.65
Compound (SMILES): Cc1ccc(CCNC(=O)Cn2ncc3c4ccccc4nc-3c2O)cc1
InChIKey: SNTDGLVFZLHFLZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.42, ALogP 2.91, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): CN(CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1ccc(Br)cc1
InChIKey: HNKSWGFFZAKWQN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.23, ALogP 3.43, HBA 4, HBD 1, PSA 75.48, QED 0.62
Compound (SMILES): COCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1
InChIKey: YXMIEABNTZKBLU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.58, ALogP 3.38, HBA 5, HBD 2, PSA 100.63, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIKey: DZWFIXXDENVJRE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.42, ALogP 3.15, HBA 6, HBD 2, PSA 86.52, QED 0.71
Compound (SMILES): O=C(OCC1CCCO1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: MCAPFYAMFPULTI-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 511.98, ALogP 4.67, HBA 6, HBD 0, PSA 89.98, QED 0.46
Compound (SMILES): O=C(O)CC/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIKey: GHVAFTZKRDDKEC-FMIVXFBMSA-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 388.83, ALogP 5.26, HBA 5, HBD 1, PSA 93.33, QED 0.46
Compound (SMILES): COc1cc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc(OC)c1OC
InChIKey: YMTXMQBCTYFQOI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 432.48, ALogP 5.04, HBA 6, HBD 0, PSA 75.24, QED 0.29
Compound (SMILES): OC1CCCN(c2ncnc3c2nnn3Cc2c(F)cccc2Cl)C1
InChIKey: YAOWEKREWGANJY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.8, ALogP 2.02, HBA 7, HBD 1, PSA 79.96, QED 0.77
Compound (SMILES): COc1cc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc(OC)c1
InChIKey: MMZYVKZJQYUWDP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.41, ALogP 2.14, HBA 6, HBD 2, PSA 102.96, QED 0.83
Compound (SMILES): CC1CCN(c2nc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3s2)CC1
InChIKey: HGNATFYYPPTOPR-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 434.61, ALogP 4.49, HBA 5, HBD 0, PSA 39.68, QED 0.61
Compound (SMILES): CSC1=NCCN1C(=O)Cc1ccc(F)cc1
InChIKey: MUKWJSQFTHWFJN-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 252.31, ALogP 1.93, HBA 3, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): Clc1ccc(SCc2cc(-c3ccccc3)no2)cc1
InChIKey: XIOYZAUVDJKWCL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.8, ALogP 5.29, HBA 3, HBD 0, PSA 26.03, QED 0.61
Compound (SMILES): COCCSc1nnc(NC(=O)Cc2ccccc2OC)s1
InChIKey: USYXWLOENGCWRL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 2.47, HBA 7, HBD 1, PSA 73.34, QED 0.45
Compound (SMILES): CN(Cc1nc2ccccc2n1C)c1ccccc1
InChIKey: MYVBQKCLVRWGLL-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 251.33, ALogP 3.21, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cc1ccc(-c2c[n+](CC(=O)OCc3ccccc3)c3n2CCC3)cc1.[Br-]
InChIKey: WJQCOQIPYAQXPO-UHFFFAOYSA-M
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 347.44, ALogP 3.44, HBA 3, HBD 0, PSA 35.11, QED 0.52
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)Nc1cc(Cl)ccc1N1CCCCC1
InChIKey: UIQLHXOEFOCCSO-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 410.91, ALogP 4.55, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1C
InChIKey: NRVIMSKJZVVRFD-SXGWCWSVSA-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 343.81, ALogP 3.39, HBA 3, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1Cc1ccccc1
InChIKey: ZECSQTNZBGXJOO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.41, ALogP 3.1, HBA 3, HBD 1, PSA 62.3, QED 0.76
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3[C@H](O)C12.O
InChIKey: DYTMAFRDNSXDGM-WOYDFFIASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)o1
InChIKey: CKZKWDMBTMVRTP-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 347.36, ALogP 3.91, HBA 3, HBD 0, PSA 50.52, QED 0.79