lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(F)cc1
InChIKey: CKOADJKZCUALRX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.4, ALogP 3.05, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N(C)C)cc1OC
InChIKey: CQCIMVQDHNMLAP-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 461.58, ALogP 2.52, HBA 6, HBD 1, PSA 88.18, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2cccc(Cl)c2)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1
InChIKey: GZMKXFBYDNYULV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 530.05, ALogP 6.14, HBA 7, HBD 2, PSA 88.91, QED 0.22
Compound (SMILES): CCC(=O)c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: IVIYWFORLJOGDS-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 270.33, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): COc1c(F)c(F)c(C(=O)Nc2ccccc2N2CCN(C(C)=O)CC2)c(F)c1F
InChIKey: UZFIUDUWRYQMNT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 425.38, ALogP 3.17, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): C[C@H](NC(=O)N1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@@H](C)C3)c1ccccc1
InChIKey: LSHLYBFWLDQLRQ-PMACEKPBSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 457.57, ALogP 4.95, HBA 4, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): O=C(NCC1CCCO1)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)N3CCCC3)nc2c1
InChIKey: LSJANAAOLYDGBA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 500.62, ALogP 2.2, HBA 8, HBD 1, PSA 102.76, QED 0.44
Compound (SMILES): Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nn2)s1
InChIKey: VOEXDZFYXUWETB-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 425.37, ALogP 5.25, HBA 6, HBD 1, PSA 67.77, QED 0.57
Compound (SMILES): COCCOc1cc(NC(=O)c2cccc(OC)c2)c(Cl)cc1Cl
InChIKey: HHGZPBGCBCECCP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.23, ALogP 4.28, HBA 4, HBD 1, PSA 56.79, QED 0.74
Compound (SMILES): O=C(O)Cc1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: MSECUWYFWKAGLD-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.3, ALogP 3.46, HBA 2, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: CNRRVNBECHWRAA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.46, ALogP 3.42, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1
InChIKey: YKZZBXRNQJRYIP-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 288.4, ALogP 3.61, HBA 5, HBD 0, PSA 53.75, QED 0.64
Compound (SMILES): O=C1CCCc2nn(-c3ccccc3)c(-c3ccncc3)c21
InChIKey: RBAWWJIFEASVEK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.34, ALogP 3.45, HBA 4, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): CCN(CCCNC(=O)C1CCN(S(=O)(=O)CC)CC1)c1cccc(C)c1
InChIKey: OTCYCVVFSWFDDX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.57, ALogP 2.39, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): O=C(CCCn1cc([N+](=O)[O-])cn1)N1CCCCC1
InChIKey: VJVXOQXGLLHNMV-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 266.3, ALogP 1.58, HBA 5, HBD 0, PSA 81.27, QED 0.6
Compound (SMILES): COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: RRXPTGZHFCCIAI-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 423.49, ALogP 1.56, HBA 7, HBD 2, PSA 121.47, QED 0.46
Compound (SMILES): CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(=O)OC)C1.Cl
InChIKey: ZYOHYOPCNDPFDH-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 493.61, ALogP 2.19, HBA 8, HBD 1, PSA 105.25, QED 0.62
Compound (SMILES): COc1cccc(N/C([S-])=C(/C(=O)c2cc(C)n(-c3ccccc3F)c2C)[n+]2ccc(N(C)C)cc2)c1
InChIKey: SPXAEOGJFGONQC-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 516.64, ALogP 5.26, HBA 6, HBD 1, PSA 50.38, QED 0.15
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)N1CCN(c2ccccc2)CC1
InChIKey: ZGFAPNYUEWKSCN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.45, ALogP 2.74, HBA 5, HBD 0, PSA 49.96, QED 0.53
Compound (SMILES): COc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(OC)cc2)cc1
InChIKey: BXTXDEWRONTIFA-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.38, ALogP 2.98, HBA 4, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(N)=O)cc1
InChIKey: NUOOMOFYRBAOAP-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 348.42, ALogP 1.41, HBA 4, HBD 1, PSA 89.7, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2csc(Cc3ccccc3)n2)cc1
InChIKey: NJKXKQBBRSNLTF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.43, ALogP 3.67, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): COc1ccccc1OC(C)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: IQDOLKDVKQMZQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 404.49, ALogP 5.38, HBA 5, HBD 1, PSA 60.45, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CSc2nnnn2-c2ccccc2)c1
InChIKey: IKVMKUQYXIGGEA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.45, ALogP 1.04, HBA 8, HBD 2, PSA 132.86, QED 0.6
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1NCc1cc2c(cc1[N+](=O)[O-])OCO2.O=C(O)C(=O)O
InChIKey: ZIWGUQQELSALSZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 370.34, ALogP 3.48, HBA 7, HBD 1, PSA 91.45, QED 0.55
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CC1CC1
InChIKey: HZANITFQCFEMGG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 517.62, ALogP 4.92, HBA 7, HBD 0, PSA 89.98, QED 0.34
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(C)cc3ccccn23)cc1
InChIKey: DYEDZAFSBOYINM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.35, ALogP 3.66, HBA 4, HBD 0, PSA 56.78, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1
InChIKey: NOHSTFZUQGQWHD-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 369.39, ALogP 2.72, HBA 3, HBD 2, PSA 82.27, QED 0.87
Compound (SMILES): CC(=O)N1CCc2cc(C(=O)CN3CCCCC3)ccc21
InChIKey: PAJVKUUQFSPKHP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.38, ALogP 2.26, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)Nc1nn(C)c2cccc(OC)c12
InChIKey: JTBMRDKIPGSWTG-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 326.36, ALogP 3.23, HBA 5, HBD 2, PSA 77.41, QED 0.77
Compound (SMILES): COc1ccc(-n2c(SCC(=O)NCc3ccc(Cl)cc3)nc3ccsc3c2=O)cc1
InChIKey: KDSYNMRDBYUBRR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.99, ALogP 4.52, HBA 7, HBD 1, PSA 73.22, QED 0.32
Compound (SMILES): CC(=O)Oc1c2c(c(CC=C(C)C)c3c1C(=O)C1=CC4CC5C(C)(C)OC(C/C=C(\C)C(=O)O)(C4=O)[C@]15O3)OC(C)(CCC=C(C)C)C=C2
InChIKey: REDMIYQFNIRTDF-WIKVJIRTSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 670.8, ALogP 7.46, HBA 8, HBD 1, PSA 125.43, QED 0.12
Compound (SMILES): CC1CCCC(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)C1C
InChIKey: FJFWDXCJWLJHKP-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 433.37, ALogP 2.04, HBA 5, HBD 3, PSA 114.18, QED 0.64
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)CC1
InChIKey: GHGDHTRCXOSVPF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 474.58, ALogP 3, HBA 6, HBD 0, PSA 93.22, QED 0.55
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(O)c2N=O)cc1
InChIKey: WYINDNYBKUAHRK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.24, ALogP 2.21, HBA 7, HBD 3, PSA 113.49, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)c1
InChIKey: WDMUZMGSDONAPM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.4, ALogP 3.29, HBA 5, HBD 1, PSA 65.26, QED 0.61
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H]1C[C@H]1[C@H]1[C@@H]3[C@@H]4C[C@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12
InChIKey: METQSPRSQINEEU-MHHSYGBLSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 366.5, ALogP 4.31, HBA 3, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): COc1cc(C(=O)CC2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)cc(OC)c1OC
InChIKey: YNJHDRAZSHMGGN-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 481.93, ALogP 4.37, HBA 6, HBD 1, PSA 85.3, QED 0.48
Compound (SMILES): COC1CCN(C(=O)CC2C(=O)NCCN2CC2CCCCC2)CC1
InChIKey: BIAVEWMMABQUMA-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 351.49, ALogP 1.39, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1NC(=O)CN1CCCCC1
InChIKey: LWPVDAOEKGGNBU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.55, ALogP 3.41, HBA 8, HBD 2, PSA 107.59, QED 0.53
Compound (SMILES): Cn1c2cc(B(O)O)sc2c2cnn(Cc3c(F)cccc3Cl)c(=O)c21
InChIKey: JRUKVHSMKADHDV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.62
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2ccccc2)c1
InChIKey: BCJUSNQGZOVQHH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.34, ALogP 2.12, HBA 4, HBD 1, PSA 89.31, QED 0.65
Compound (SMILES): O=C(NC(=S)NCc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIKey: RCIZVLCKZKNWCL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.35, ALogP 2.4, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(Cl)nc1
InChIKey: HXJRXKJXOVRJBA-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.3, ALogP 2.88, HBA 5, HBD 0, PSA 56.75, QED 0.57
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: VLTKHMWKWLURDD-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 480.5, ALogP 3.97, HBA 9, HBD 2, PSA 128.71, QED 0.34
Compound (SMILES): CCOC(=O)c1csc(NC(=O)C2=COCCO2)n1
InChIKey: ORCSCRNUAIKPQS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.29, ALogP 1.15, HBA 7, HBD 1, PSA 86.75, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)C(c1c[nH]c2ccccc12)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1F
InChIKey: IENSBNLPMZRLMN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 560.03, ALogP 5.3, HBA 6, HBD 2, PSA 108.8, QED 0.28
Compound (SMILES): c1ccc(CSc2ncccn2)cc1
InChIKey: AYNTXICLWNGOHZ-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 202.28, ALogP 2.77, HBA 3, HBD 0, PSA 25.78, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cccnc3)[nH]n2)c(O)c1C
InChIKey: AOFRDQLRHFJYPX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.34, ALogP 3.05, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): Cc1ccc(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1C
InChIKey: OFQCFCFKVQZPPG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.3, ALogP 3.05, HBA 4, HBD 2, PSA 98.26, QED 0.67
Compound (SMILES): O=C(CS(=O)(=O)Cc1ccccc1)Nc1cccnc1
InChIKey: VJXUKNIEFHGECA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 290.34, ALogP 1.64, HBA 4, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): NC(=O)c1oc2ccccc2c1NC(=O)c1nc2ccccc2s1
InChIKey: NPCSIMPBMCETOA-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 337.36, ALogP 3.39, HBA 5, HBD 2, PSA 98.22, QED 0.6
Compound (SMILES): COc1cc(Nc2c3c(nc4ccccc24)CCC3)cc(OC)c1OC
InChIKey: HXOVPCUOUQBJIK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 350.42, ALogP 4.49, HBA 5, HBD 1, PSA 52.61, QED 0.73
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1
InChIKey: DKHVXJQDLFVEON-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.57, ALogP 2.18, HBA 10, HBD 0, PSA 88.97, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)CC1
InChIKey: JAPDWJJDLBPWSC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.87, ALogP 2.32, HBA 6, HBD 2, PSA 103.97, QED 0.72
Compound (SMILES): CCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2cccc(C)c2s1
InChIKey: NPEVFXGTTWPXAG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 331.36, ALogP 2.98, HBA 7, HBD 1, PSA 102.95, QED 0.58
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1
InChIKey: RTGCXDRSDLBLCL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.37, ALogP 3.41, HBA 6, HBD 1, PSA 98.48, QED 0.72
Compound (SMILES): O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1c(F)c(F)cc(F)c1F
InChIKey: WQDBJBIIJMSTQD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.72, ALogP 3.65, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): CCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)CCC(=O)O)c1C
InChIKey: HLDLVNSTUHPKAE-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 = 10 nM (pChEMBL 8)
Descriptors: MW 360.37, ALogP 1.86, HBA 7, HBD 2, PSA 123.41, QED 0.72
Compound (SMILES): N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIKey: MULYWAQNBZWZHL-UDWIEESQSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.46, ALogP 4.28, HBA 6, HBD 1, PSA 103.4, QED 0.61
Compound (SMILES): CC(C)c1nc(O)c(C#N)c2c1COC(C)(C)C2
InChIKey: OBAKTDCRXXSGHF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.31, ALogP 2.63, HBA 4, HBD 1, PSA 66.14, QED 0.83
Compound (SMILES): O=C(O)c1c(NC(=O)c2cccc3ccccc23)sc2c1CCC2
InChIKey: YELQSDOGDAXFQK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.4, ALogP 4.34, HBA 3, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CCN(CC)CC(O)CCCCCCCCC(=O)OC.Cl
InChIKey: GZBABNORCRRLET-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.44, ALogP 2.98, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIKey: ICQCGBSESXWQJA-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 468.55, ALogP 4, HBA 4, HBD 0, PSA 66.92, QED 0.55
Compound (SMILES): CC1C(=O)N(c2ccc(S(=O)(=O)N(C)C)cc2)C1(/C=C/c1ccccc1)C(=O)NC1CCCC1
InChIKey: WDLQCKPKDLLNOC-ISLYRVAYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.62, ALogP 3.43, HBA 4, HBD 1, PSA 86.79, QED 0.61
Compound (SMILES): COc1ccc(CN(C)C(C)C(=O)NC2CCCc3ccccc32)cc1
InChIKey: YKVYEYFYNDRIIA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.48, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)c1
InChIKey: SGNPJIHZLHZJTK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 489.62, ALogP 3.19, HBA 6, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)c(C)c1)cn2CC(=O)Nc1ccccc1
InChIKey: NQTZLIXIUNJYDO-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 460.56, ALogP 4.4, HBA 5, HBD 1, PSA 85.24, QED 0.48
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: QWMNPRKZFUPCSL-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 452.51, ALogP 2.77, HBA 8, HBD 0, PSA 108.21, QED 0.27
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)c1
InChIKey: IFQJLAIFSYOVAU-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 467.57, ALogP 4.77, HBA 5, HBD 1, PSA 72.16, QED 0.46
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)c1ccccc1
InChIKey: YFIKTVJZVZMIMY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.35, ALogP 2.32, HBA 2, HBD 3, PSA 53.16, QED 0.58
Compound (SMILES): N#Cc1ccccc1OCCN1C(=O)c2ccccc2C1=O
InChIKey: WBZXUIUTQRACSG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.29, ALogP 2.23, HBA 4, HBD 0, PSA 70.4, QED 0.81
Compound (SMILES): CCCCNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
InChIKey: IEFKXXSJIRTNCI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.1, ALogP 4.27, HBA 5, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): Cc1cc(C)nc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)n1
InChIKey: QQRWSRQIXSNZBW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.53, ALogP 3.8, HBA 8, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): CN(C)c1c2ccccc2nc2c(F)c(F)c(F)c(F)c12
InChIKey: MOMYHGFZBDBZFM-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 294.25, ALogP 4.01, HBA 2, HBD 0, PSA 16.13, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(N)nc(N)n2)cc1
InChIKey: WMTKYJUMZXLJOV-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 243.31, ALogP 2, HBA 5, HBD 2, PSA 90.71, QED 0.8
Compound (SMILES): Cc1nnc(SCC(N)=O)n1CCc1ccccc1
InChIKey: JIQHFNRDIWTZFA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.36, ALogP 1.41, HBA 5, HBD 1, PSA 73.8, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)OCc2cn(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: HXGNAFMMPYMWTP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.79, ALogP 3.98, HBA 5, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): Cc1cccc(C)c1Nc1oc(-c2ccccc2)nc1-c1ccccc1F
InChIKey: REBGQECTSITMEB-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 358.42, ALogP 6.51, HBA 3, HBD 1, PSA 38.06, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(CN2CCCCCC2)CC1
InChIKey: RUZBYWDNSHFDOX-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 349.91, ALogP 4.46, HBA 2, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: KVXASRGLXVMQPK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.83, ALogP 4.7, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CCOC(=O)C1=NN(C(=O)Nc2ccc(OC)cc2)C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C12
InChIKey: XGMZKPTXMBDOEP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 504.42, ALogP 3.04, HBA 7, HBD 1, PSA 117.61, QED 0.49
Compound (SMILES): Cc1cc2c(=O)n(CC(=O)NCC(=O)Nc3ccc(C(C)C)cc3)cnc2s1
InChIKey: VOIDFWSMDQKAKA-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 398.49, ALogP 2.64, HBA 6, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): CC1CCc2c(sc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)c2C#N)C1
InChIKey: HUOLNQUAFYNKRG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 436.49, ALogP 3.39, HBA 7, HBD 2, PSA 132.08, QED 0.67
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccncc3)c2C1c1ccsc1
InChIKey: LDLCDSUXOQQJFQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.37, ALogP 2.75, HBA 6, HBD 2, PSA 100.61, QED 0.76
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nnc(C)n2C)cc1
InChIKey: YLTHTTDLKLECTK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.39, ALogP 0.69, HBA 7, HBD 2, PSA 98.14, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCC(=O)N(C2CC2)C1
InChIKey: YPPCLKUIXOJXLX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.79, ALogP 2.36, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC1=Nc2cc(C(=O)NC3CCCCC3)ccc2Sc2ccc(Cl)cc21
InChIKey: DCHSARPIACJSKQ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 384.93, ALogP 6.01, HBA 3, HBD 1, PSA 41.46, QED 0.69