lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1csc2c1CCCC2
InChIKey: MJQOCJHPWFEGNY-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 293.46, ALogP 3.83, HBA 5, HBD 1, PSA 30.71, QED 0.87
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CCCC1)c1nc2ccccc2s1
InChIKey: SVGZZPWDRAZXQK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.52, ALogP 4.31, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC
InChIKey: OXWILHSOVAYHQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.5, ALogP 1.35, HBA 10, HBD 0, PSA 115.82, QED 0.48
Compound (SMILES): COc1ccc(CNC2=NC(=O)CC(C(=O)Nc3ccccc3C)S2)cc1
InChIKey: LLONZDGAOOQABK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.47, ALogP 3.12, HBA 5, HBD 2, PSA 79.79, QED 0.83
Compound (SMILES): Cc1cc(-c2nn3c(-c4ccccc4)nnc3s2)c2ccccc2n1
InChIKey: HIVZYJQJXQGHHV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.42, ALogP 4.38, HBA 6, HBD 0, PSA 55.97, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc3n2N=C(c2ccc(-c4ccccc4)cc2)CS3)[nH]n1
InChIKey: WNBWDSCHSRNJMX-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 372.46, ALogP 4, HBA 6, HBD 1, PSA 71.75, QED 0.59
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1
InChIKey: CDSULVDGZLPBDY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.28, ALogP 1.57, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NCC2CCCO2)cc1
InChIKey: YQHOVIAAPILGBY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.42, ALogP 1.21, HBA 4, HBD 3, PSA 93.78, QED 0.44
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(O)nnc2-c2ccccc2)CC1
InChIKey: ACGZRWICICOUPO-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 428.41, ALogP 3.83, HBA 5, HBD 1, PSA 69.56, QED 0.69
Compound (SMILES): COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4c[nH]cn4)CC3)sc2c1
InChIKey: NQTBHWDHNMIPOP-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 421.5, ALogP 2.07, HBA 7, HBD 2, PSA 117.28, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2sc(SC)nc2N)cc1
InChIKey: JLAJOZJWUBPJDB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.39, ALogP 2.71, HBA 6, HBD 2, PSA 77.24, QED 0.85
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCCN(Cc3c(F)cccc3Cl)CC2)c1
InChIKey: ZKYQZLQQEDRBMU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.9, ALogP 4.84, HBA 2, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): COCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1ccncc1
InChIKey: LODFBJZRTXDSPX-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 449.54, ALogP 3.21, HBA 9, HBD 1, PSA 99.75, QED 0.39
Compound (SMILES): CC(C)(C)CN1CCN(Cc2c[nH]c3ccccc23)CC1CCO
InChIKey: HNEAKKWMVUHQNZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.49, ALogP 3.08, HBA 3, HBD 2, PSA 42.5, QED 0.89
Compound (SMILES): CCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: DRSCWSKFWPKNNR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.32, ALogP 3.63, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1
InChIKey: WOOZOEAYDPCCAE-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 293.35, ALogP 0.8, HBA 6, HBD 3, PSA 105.92, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)c1cccc2c1C(=O)c1ccccc1-2
InChIKey: RPUWMIONVSXASO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.34, ALogP 3.43, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): COc1cc2c(C(=O)N3CCN(C)CC3)c(C)n(C)c2cc1Br
InChIKey: NBJRVAKOVIFMNE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.29, ALogP 2.65, HBA 4, HBD 0, PSA 37.71, QED 0.8
Compound (SMILES): Brc1ccc(C2Nc3cccc4cccc(c34)N2)o1
InChIKey: PPNRSNNSFUFOCE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.17, ALogP 4.73, HBA 3, HBD 2, PSA 37.2, QED 0.68
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccccc1Oc1ccccc1
InChIKey: RAXUMJMKWXLLQF-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 340.41, ALogP 3.34, HBA 6, HBD 1, PSA 69.04, QED 0.7
Compound (SMILES): COc1ccc(OCc2nnc(SCC(=O)N(C)Cc3ccccc3)n2N)cc1
InChIKey: CKZDLUURKJXEEF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.5, ALogP 2.33, HBA 8, HBD 1, PSA 95.5, QED 0.42
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCC(=O)Nc1nc(C)c(C)s1)OCO3
InChIKey: NIQDWRKNBVTASY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.49, ALogP 4.08, HBA 7, HBD 1, PSA 73.34, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIKey: NVEWKQMAXLSSMZ-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 268.34, ALogP 1.29, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1
InChIKey: GUJFBGZQHDRTQI-KTKRTIGZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 362.18, ALogP 3.82, HBA 3, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): O=C(NN=C1CCCC1)c1ccccc1[N+](=O)[O-]
InChIKey: CDEKGLPPPXLCLF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.25, ALogP 2.25, HBA 4, HBD 1, PSA 84.6, QED 0.66
Compound (SMILES): CN(Cc1ccccn1)Cc1nc(-c2ccc(Cl)cc2)no1
InChIKey: JMTYXHDTVKJJJB-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.78, ALogP 3.42, HBA 5, HBD 0, PSA 55.05, QED 0.72
Compound (SMILES): COc1ccc(C(=O)n2nc(C#N)c(C#N)c2N)cc1
InChIKey: ONVHAKZFLAIFFH-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 267.25, ALogP 0.91, HBA 7, HBD 1, PSA 117.72, QED 0.86
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NC(C)c1ccccc1
InChIKey: MVSPLLWBUITGNJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 457.56, ALogP 4.6, HBA 6, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)cc1
InChIKey: VDYNTXXHZMEDPD-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 25748 nM (pChEMBL 4.590000152587891)
Descriptors: MW 392.51, ALogP 4.88, HBA 5, HBD 1, PSA 47.02, QED 0.49
Compound (SMILES): Oc1ccc(Cl)c(Cl)c1Cl
InChIKey: HSQFVBWFPBKHEB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CN(C)CCCNc1ccc(-c2cc(Nc3cccc(Cl)c3)ncn2)cn1
InChIKey: YDJIFKISSQNAIS-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 382.9, ALogP 4.3, HBA 6, HBD 2, PSA 65.97, QED 0.57
Compound (SMILES): Cc1cc(C)c2nc(N=C(N)NC(=O)Nc3ccccc3)nc(C)c2c1
InChIKey: AWZMRBBDLOSDIT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.41, ALogP 3.32, HBA 4, HBD 3, PSA 105.29, QED 0.49
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2F)on1)N1CCSCC1
InChIKey: YMAFVYPOPLUCBD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.35, ALogP 2.72, HBA 5, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): Cc1ccc(-c2nc(-c3cccnc3)sc2CC(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIKey: VFNMMILBRDRZRI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.96, ALogP 6.32, HBA 4, HBD 1, PSA 54.88, QED 0.4
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: RMOXOSGPUZQDFU-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 347.76, ALogP 3.48, HBA 4, HBD 1, PSA 92.55, QED 0.68
Compound (SMILES): Cc1ccccc1OCCn1cc(C(=O)O)c2ccccc21
InChIKey: NMEDFKNMEGWABQ-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 295.34, ALogP 3.73, HBA 3, HBD 1, PSA 51.46, QED 0.78
Compound (SMILES): O=C(CSc1nccc(O)n1)Nc1ccc(Br)c(Cl)c1
InChIKey: XMYWIFPKAIQHDX-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 374.65, ALogP 3.33, HBA 5, HBD 2, PSA 75.11, QED 0.63
Compound (SMILES): NC(S)=NN=C(Cc1ccccc1)Cc1ccccc1
InChIKey: SEPLCPIJGDUUHY-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 283.4, ALogP 3.07, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])c1
InChIKey: KGZIJJBSWGIRKD-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 344.32, ALogP 2.33, HBA 6, HBD 1, PSA 107.77, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc2c(COC(=O)[C@H](C)N3C(=O)C4CCCCC4C3=O)cc(=O)oc2c1
InChIKey: NALNCYMDIAYEQL-KAMYHZANSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.45, ALogP 2.36, HBA 7, HBD 1, PSA 122.99, QED 0.43
Compound (SMILES): Cc1nn(CCCC(=O)N2CCc3ccccc3C2)c(=O)c2cc3sccc3n12
InChIKey: PBTGQHSZQJRWLG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.51, ALogP 3.38, HBA 6, HBD 0, PSA 59.61, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1N1CCOCC1
InChIKey: NEYKIJZWZYMNKF-JXMROGBWSA-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 342.83, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C=CCNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O
InChIKey: XMEMCNLRTJSYMZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.48, ALogP 1.64, HBA 6, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CN(C(=O)c1nn(C)cc1Cl)C12CC3CC(CC(C3)C1)C2
InChIKey: WCCAWBMAMKNCNA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.83, ALogP 3.11, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cccc(C2=Nc3c(O)ncnc3NC(c3ccccc3)C2)c1
InChIKey: VGUPBXNYOKCNJZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.36, ALogP 3.77, HBA 7, HBD 2, PSA 113.54, QED 0.54
Compound (SMILES): Cl.O=C(CCN1CCc2ccccc2C(c2ccccc2)C1)c1ccc2c(c1)OCCO2
InChIKey: FZLGVTADLYJLSK-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 413.52, ALogP 4.72, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(Cl)c3ccccc23)c([N+](=O)[O-])c1
InChIKey: MKHNZXAQFBGSAT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.74, ALogP 4.29, HBA 4, HBD 1, PSA 95.46, QED 0.56
Compound (SMILES): Cc1cc(-c2[nH]nc3c2C(c2ccsc2)C(C#N)=C(N)O3)c(C)s1
InChIKey: WJOKRGWUXRBVCT-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 354.46, ALogP 4.03, HBA 6, HBD 2, PSA 87.72, QED 0.73
Compound (SMILES): Cc1cccc(C)c1OCC(O)Cn1nnc2ccccc21
InChIKey: VIIAYQRLIHJEHR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.36, ALogP 2.49, HBA 5, HBD 1, PSA 60.17, QED 0.79
Compound (SMILES): O=C(C1CCC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21
InChIKey: GRZCMFNABZEHIW-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 400.46, ALogP 2.91, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): CC(C)c1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1
InChIKey: FRPHBGGZDJABEY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.93, ALogP 3.33, HBA 8, HBD 1, PSA 114.8, QED 0.59
Compound (SMILES): CCOC(=O)C(CC)Sc1ccc2nnc(-c3cccnc3)n2n1
InChIKey: BUPVLXNJKKOQAW-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 343.41, ALogP 2.62, HBA 8, HBD 0, PSA 82.27, QED 0.5
Compound (SMILES): CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3cccc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)c2c1
InChIKey: PIXHKFNVBYMRQV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.98, ALogP 6.38, HBA 5, HBD 3, PSA 123.98, QED 0.27
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(CC)cc2c1=O
InChIKey: NZYZKQQVSMMPMY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.57, ALogP 3.1, HBA 8, HBD 2, PSA 107.08, QED 0.32
Compound (SMILES): NC(S)=NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIKey: CJUFYVVSQAQGNF-RITPCOANSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 245.3, ALogP 0.15, HBA 3, HBD 4, PSA 104.78, QED 0.25
Compound (SMILES): COc1cc(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIKey: YXGDGRUNZNIRKR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.41, ALogP 3.39, HBA 6, HBD 0, PSA 71.06, QED 0.77
Compound (SMILES): CCOC(=O)C(O)(c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F
InChIKey: OJNAVZCWIDOPQT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.21, ALogP 4.56, HBA 4, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc21)Nc1cccc([N+](=O)[O-])c1
InChIKey: UKBZUMWMAOYDBW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.32, ALogP 2.13, HBA 7, HBD 1, PSA 116.36, QED 0.41
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)Nc1cccnc1
InChIKey: GUBRJSHYWPAWJY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.78, ALogP 4.07, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): Cc1cc(N2CCCCC2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: MRDLFDKOGBTWEJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.83, ALogP 4.35, HBA 4, HBD 0, PSA 33.43, QED 0.7
Compound (SMILES): Cc1cc(C)c(N2C(=O)NC(=O)/C(=C/NN3CCCCC3c3cccnc3)C2=O)c(C)c1
InChIKey: PYXQLMXUCZHQES-RGEXLXHISA-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 433.51, ALogP 3.21, HBA 6, HBD 2, PSA 94.64, QED 0.57
Compound (SMILES): CC(C)C1CC(=O)NC(SCC(=O)Nc2ccc(Br)cc2)=C1C#N
InChIKey: MNLCOCZNADTZDN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 408.32, ALogP 3.65, HBA 4, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): CCN(CC)c1ccc(C=O)o1
InChIKey: CSLVNCXGGVYESC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 167.21, ALogP 1.94, HBA 3, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1NCc1cccnc1
InChIKey: OEJAHZUNEPRVCN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.45, ALogP 4.18, HBA 6, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)c1
InChIKey: KXKHKZJGYYECTF-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 404.37, ALogP 2.93, HBA 7, HBD 2, PSA 102.44, QED 0.74
Compound (SMILES): CCN1CCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1
InChIKey: VZYWBAVWBMYUDU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.44, ALogP 1.81, HBA 5, HBD 0, PSA 50.48, QED 0.71
Compound (SMILES): O=C(CSCC(=O)Nc1cccc([N+](=O)[O-])c1)Nc1ccccc1
InChIKey: ISRWSQAIWVGUTF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.38, ALogP 2.91, HBA 5, HBD 2, PSA 101.34, QED 0.59
Compound (SMILES): COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC
InChIKey: GSERGROVPXUNDV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 8743.3 nM (pChEMBL 5.059999942779541)
Descriptors: MW 498.58, ALogP 4.15, HBA 8, HBD 1, PSA 81.83, QED 0.38
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: BYDJUEYPQIVCAK-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 425.85, ALogP 2.52, HBA 6, HBD 1, PSA 118.85, QED 0.58
Compound (SMILES): O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIKey: RGTPEYMMLHPSQA-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 471.36, ALogP 2.84, HBA 5, HBD 0, PSA 76.15, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cccs3)C2)c1
InChIKey: YHSVZPYZYQJCEP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.59, ALogP 3.66, HBA 6, HBD 1, PSA 95.91, QED 0.61
Compound (SMILES): N#Cc1nc(COc2ccccc2)oc1N1CCCCCC1
InChIKey: CQIKOXSVBGJVKI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.36, ALogP 3.51, HBA 5, HBD 0, PSA 62.29, QED 0.86
Compound (SMILES): CNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: HSCAYBVNRJDPTH-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 441.53, ALogP 3.11, HBA 5, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): C=CCc1cc(OC)ccc1OCCCCn1cncn1.O=C(O)C(=O)O
InChIKey: UMRUJULDTHWPEA-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 287.36, ALogP 2.87, HBA 5, HBD 0, PSA 49.17, QED 0.53
Compound (SMILES): O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(c2ccccn2)CC1
InChIKey: PHHLHFDGJDXROI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.49, ALogP 2.8, HBA 6, HBD 0, PSA 71.33, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1cccc(C)c1
InChIKey: SIZQWZQIWYVFAE-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 284.32, ALogP 2.08, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1cc(S(=O)(=O)NCCc2ccc3c(c2)OCO3)ccc1-n1cnnn1
InChIKey: CYXKHDMUIUGACM-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 403.42, ALogP 0.92, HBA 9, HBD 1, PSA 117.46, QED 0.62
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)NCc1ccccc1Cl
InChIKey: ANKBKPOOJIEUGK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.82, ALogP 4.64, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1
InChIKey: CABZLMVDXAQXCR-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 373.39, ALogP 2.23, HBA 7, HBD 1, PSA 119.23, QED 0.66
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C3CC3)c3ccccc32)S1
InChIKey: HMBWBWVQCQYRGF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 475.61, ALogP 4.3, HBA 8, HBD 0, PSA 72.91, QED 0.36
Compound (SMILES): CC(C)(C)C1CCC(N2CCN(c3ccccc3)CC2)CC1
InChIKey: RELYLOXDCLSWTQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.49, ALogP 4.41, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Cc1ccccc1NC(=O)Cn1cnc2c(oc3nc4c(cc32)COC(C)(C)C4)c1=O
InChIKey: WTBRDNABGOHCQO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.45, ALogP 3.34, HBA 7, HBD 1, PSA 99.25, QED 0.55
Compound (SMILES): COc1ccc2ccc3c(c2c1)N=CC1(O3)N(C)c2ccccc2C1(C)C
InChIKey: GPNTUDAYHULMHB-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 358.44, ALogP 5.07, HBA 4, HBD 0, PSA 34.06, QED 0.61
Compound (SMILES): CN1C(=O)c2ccccc2C(C(=O)O)C1c1cccc(Cl)c1
InChIKey: GUGDXZPKLKZBOY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.76, ALogP 3.34, HBA 2, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): CCCc1nn(C)c(C(=O)Nc2ccccc2)c1Cl
InChIKey: YFZJXCMIMFNIGB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.75, ALogP 3.28, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): COc1ccc2cc(CN(CC3CCCO3)C(=O)Nc3ccccc3OC)c(O)nc2c1
InChIKey: IDDLKAOKWZKTAP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 437.5, ALogP 4.17, HBA 6, HBD 2, PSA 93.15, QED 0.58
Compound (SMILES): CCCc1cc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccccc2C)n[nH]1
InChIKey: XVRJUSYGKRDYSN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.52, ALogP 2.02, HBA 4, HBD 2, PSA 81.33, QED 0.71
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(OC)c1OC
InChIKey: BRQFEESCSQEAAU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.38, ALogP 2.53, HBA 7, HBD 1, PSA 103.8, QED 0.88
Compound (SMILES): C=CCSC(=C(C#N)C#N)c1cc2c([nH]1)CCCC2
InChIKey: GERXZJXJRKYFKX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.37, ALogP 3.57, HBA 3, HBD 1, PSA 63.37, QED 0.67
Compound (SMILES): CC(NC(=O)c1ccccc1O)c1ccccc1
InChIKey: XCKFSPDEIVZBOH-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 241.29, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CCCOc1ccc2c(c1)C(=NN=C(N)N)c1cc(OCCC)ccc1-2.Cl
InChIKey: LKADEPWNMWHPAD-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 352.44, ALogP 3.27, HBA 4, HBD 2, PSA 95.22, QED 0.39
Compound (SMILES): Cc1ccccc1-n1nnnc1SCc1cc(=O)n2ccsc2n1
InChIKey: AVLLZEDGRZHCTI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.44, ALogP 2.33, HBA 9, HBD 0, PSA 77.97, QED 0.52