lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(-n2cccc2C=O)sc2c1CCCC2
InChIKey: WMVXDJRDVGEDTF-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 256.33, ALogP 3.1, HBA 4, HBD 0, PSA 45.79, QED 0.77
Compound (SMILES): O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: FOZVZNCEKSNLFN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.54, ALogP 2.11, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): CCCc1c(C(=O)Nc2ccc(F)cc2C)cnn1-c1ccccc1
InChIKey: ZDSITHVXPMNCQS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.4, ALogP 4.52, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Cc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCC3)o1
InChIKey: XTERMPOCAJJULA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 246.27, ALogP 1.32, HBA 3, HBD 0, PSA 67.02, QED 0.56
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2cc3ccccc3o2)n1
InChIKey: VEUQYPYUXNZXMN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.37, ALogP 3.25, HBA 6, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COCCn1nnnc1C(c1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: NRKGJWMEXHILQG-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 441.59, ALogP 2.9, HBA 10, HBD 0, PSA 72.2, QED 0.44
Compound (SMILES): N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIKey: QMOWYONZPQBOTH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.51, ALogP 2.17, HBA 7, HBD 1, PSA 113.33, QED 0.7
Compound (SMILES): Cc1cc(C)cc(NC2=CC(=O)CC(c3ccco3)C2)c1
InChIKey: GOTWOIBOGABBNR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.36, ALogP 4.34, HBA 3, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): CCN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1.Cl
InChIKey: SJKJOJAMBDNUEL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.41, ALogP 2.83, HBA 5, HBD 0, PSA 45.15, QED 0.74
Compound (SMILES): Cc1cc(OCc2cc(C(=O)N3CCN(CC4CC4)CC3)no2)cc(C)c1Cl
InChIKey: AIKVCMYVNVHGFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.91, ALogP 3.69, HBA 5, HBD 0, PSA 58.81, QED 0.74
Compound (SMILES): Cc1c(N)cc(N)cc1C(=O)O
InChIKey: RKBQPUFPJRCJKE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 166.18, ALogP 0.86, HBA 3, HBD 3, PSA 89.34, QED 0.54
Compound (SMILES): O=S(=O)(NNc1ccc(F)cc1F)c1cccc(Cl)c1
InChIKey: FWKAURQKXRNSJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.73, ALogP 2.92, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): COc1ccc(OC)c(CN2CCN(C(=O)c3ccco3)CC2)c1.O=C(O)C(=O)O
InChIKey: GVHCPBRCDGXKHR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.38, ALogP 2.25, HBA 5, HBD 0, PSA 55.15, QED 0.84
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)Nc1nccs1
InChIKey: VNEDQRYZXCCJRS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.33, ALogP 1.44, HBA 4, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)CCC#N)cc1
InChIKey: HQOKBIYUMRBYPA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.29, ALogP 1.33, HBA 4, HBD 1, PSA 87.03, QED 0.88
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)C2C3CC4OC(=O)C2C4C3)cc1
InChIKey: LLBUIDYEVHXNFM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.38, ALogP 2.39, HBA 5, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): CC(C)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: BOXDTVCRUUKXMP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 253.37, ALogP 5.09, HBA 2, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Cc1ccc(CC(SCc2ccccc2)C(=O)O)cc1C
InChIKey: MWSHUOPFKCDYQP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.42, ALogP 4.23, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CCC(C)NC(=O)c1csc2c1CCCCC2
InChIKey: KZPVEBBAZBHOLE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 251.39, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(C)C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1
InChIKey: FIBQKRARHNIBAP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.36, ALogP 3.49, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCC3CCN(C4CCCC4)C3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: RSRYHHVWRVHOGF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 535.73, ALogP 5.29, HBA 6, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): COc1cc(C(C)=O)ccc1COc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1OC
InChIKey: XFOYUSGIPKRYOF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 505.55, ALogP 1.95, HBA 9, HBD 1, PSA 134.3, QED 0.38
Compound (SMILES): CC(=O)N(Cc1cccc(Br)c1)c1ccc(N2CCOCC2)c(Cl)c1
InChIKey: KLTAKDBGBPQPSJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.74, ALogP 4.49, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): COc1nc(NS(=O)(=O)c2ccc(C)cc2)nc(C)c1Cl
InChIKey: YTABULWPBQYVTR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.79, ALogP 2.56, HBA 5, HBD 1, PSA 81.18, QED 0.93
Compound (SMILES): Cc1ccc(-n2c(S)nnc2Cn2nc(C(F)(F)F)cc2C)cc1
InChIKey: RQZZBHZCLSRMDQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.37, ALogP 3.44, HBA 6, HBD 1, PSA 48.53, QED 0.73
Compound (SMILES): Cc1cc(=O)oc2cc(OC(=O)c3ccccc3)ccc12
InChIKey: JPNMSSAADBXSRO-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 29406 nM (pChEMBL 4.53000020980835)
Descriptors: MW 280.28, ALogP 3.32, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): C=CCOc1ccc(C2C(C#N)=C(N)N(Nc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIKey: QTWLTIDRJGUISM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.57, ALogP 5.02, HBA 7, HBD 2, PSA 100.61, QED 0.55
Compound (SMILES): COCC(=O)Nc1cc(OC)ccc1OC
InChIKey: CJSLYAZJCWETED-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.24, ALogP 1.29, HBA 4, HBD 1, PSA 56.79, QED 0.82
Compound (SMILES): COc1ccc(NN=C2C(=O)CC(C)(C)CC2=O)c(OC)c1
InChIKey: GSXYOSZLTHUBLG-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 304.35, ALogP 2.43, HBA 6, HBD 1, PSA 76.99, QED 0.86
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cn1
InChIKey: JHXWZOVBUIQDFR-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 347.4, ALogP 2.02, HBA 5, HBD 1, PSA 88.6, QED 0.89
Compound (SMILES): CCOc1ccccc1-c1nc(CN2CCN(C(=O)c3ccco3)CC2)c(C)o1
InChIKey: XBVFAHAGVPBDBA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.46, ALogP 3.6, HBA 6, HBD 0, PSA 71.95, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2cc3c(cc2s1)OCCO3
InChIKey: RXKONCCSUNTPRJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.38, ALogP 3.33, HBA 6, HBD 1, PSA 69.68, QED 0.79
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: OXMWALGFYDUREI-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 354.41, ALogP 2.06, HBA 4, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): Oc1nc2ccccc2nc1CCc1ccccc1
InChIKey: MPWXFMCRVGXYKZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.3, ALogP 3.12, HBA 3, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): CCN(CC)CCOc1ccc(Br)cc1
InChIKey: XKIFTEHOCFPRJE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.19, ALogP 3.17, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc(-c2cccs2)on1
InChIKey: FBMLRODMIDYJRX-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 318.79, ALogP 3.99, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CC(=O)N1C(C(=O)O)CSC1c1ccc(C)cc1
InChIKey: JIFJBRTVYQXRPG-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 265.33, ALogP 2.04, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): O=C(NCCCNC1=NS(=O)(=O)c2ccccc21)c1ccco1
InChIKey: UZCDOVOKDVXNPE-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 333.37, ALogP 1.14, HBA 5, HBD 2, PSA 100.77, QED 0.8
Compound (SMILES): CCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: JOSROGFBLRGZSD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.45, ALogP 2.06, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): Cl.O=C1C2CC=C(Cl)CC2C(=O)N1CCN1CCOCC1
InChIKey: LAXLFLDRXSIZOH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.77, ALogP 0.84, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): COCCNc1nc2c(sc3nc(C)c4c(c32)CC(C)(C)OC4)c(=O)n1-c1cccc(Cl)c1
InChIKey: XQYBIZZTFNPLTN-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 485.01, ALogP 4.87, HBA 8, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1
InChIKey: ZTLVFKXPNBWNLE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.47, ALogP 3.15, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): Cc1ncsc1CCOC(=O)c1ccccc1.Cl
InChIKey: NOCPHOJGNLSKBJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.32, ALogP 2.85, HBA 4, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CCCCN1C(=O)C(=O)NC[C@@H]1C(C)O
InChIKey: SLGLLPBCNOQWEF-BRFYHDHCSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 214.26, ALogP -0.51, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): NC(=O)C1CCN(CC(=O)Nc2cccnc2Cl)CC1
InChIKey: DYWHALJQMMOCCK-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 296.76, ALogP 0.87, HBA 4, HBD 2, PSA 88.32, QED 0.81
Compound (SMILES): CC(C)COC(=O)C1C2C=CC3(CN(C(C)c4ccc(Br)cc4)C(=O)C13)O2
InChIKey: DDFQFNJRRUYFJF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 434.33, ALogP 3.49, HBA 4, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1CC1CCCO1)N1CCCCC1
InChIKey: LCTMFTNDCFMAIZ-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 376.48, ALogP 2.82, HBA 7, HBD 0, PSA 73.39, QED 0.72
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-]
InChIKey: VDXVYFWRMGCESE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 505.34, ALogP 2.43, HBA 8, HBD 2, PSA 147.95, QED 0.3
Compound (SMILES): COc1cccc(N2CCN(CC(=O)c3c[nH]c4ccc(OC)cc34)CC2C)c1
InChIKey: FFOGHMHNHUPCKW-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 393.49, ALogP 3.58, HBA 5, HBD 1, PSA 57.8, QED 0.65
Compound (SMILES): Cn1c(SCc2ccccc2C#N)nnc1-c1ccncc1
InChIKey: PCAJRENLLOVIFR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.38, ALogP 3.04, HBA 6, HBD 0, PSA 67.39, QED 0.69
Compound (SMILES): CN(C)C(CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])Cc1ccccc1
InChIKey: ISMLCNCYWOKSRO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 2.58, HBA 6, HBD 1, PSA 92.55, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc(Cc2ccccc2)nc1O
InChIKey: WAAOLPYZLDWYBC-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 258.28, ALogP 1.95, HBA 5, HBD 1, PSA 72.31, QED 0.85
Compound (SMILES): Cc1ccc2oc(=O)n(CC(=O)O)c2c1
InChIKey: JJMSSIVSZNVZFE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 207.19, ALogP 0.99, HBA 4, HBD 1, PSA 72.44, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIKey: KDEYQNFHALQZCT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.78, ALogP 2.47, HBA 5, HBD 0, PSA 41.49, QED 0.87
Compound (SMILES): CCCCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C
InChIKey: FDUVXRJKCCWTCT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.31, ALogP 0.1, HBA 6, HBD 2, PSA 102.2, QED 0.79
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: RFWMPRAJUUXWIN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.42, ALogP 2.84, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2CC(C)C)n1
InChIKey: CWBWCLOQWOCAAY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.46, ALogP 4.66, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): CCNC(=O)n1nccc1C(C)Oc1ccc(Cl)cc1
InChIKey: HVKFGTJRFFQZQK-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 293.75, ALogP 3.25, HBA 4, HBD 1, PSA 56.15, QED 0.94
Compound (SMILES): CCn1c(COc2ccc(OC)cc2)nnc1SCc1nc(O)c2ccccc2n1
InChIKey: OYDWXZKPNPLSGZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 423.5, ALogP 3.83, HBA 9, HBD 1, PSA 95.18, QED 0.43
Compound (SMILES): Cc1cc(C(=O)CN2CCC(C)CC2)c(C)n1-c1ccccc1F
InChIKey: WVBWCGCTOWVHQS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.43, ALogP 4.15, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): COc1ccc(C(CCNCc2ccc(N(C)C)cc2)C(C)C)cc1
InChIKey: XVLBXHWDTSNNHH-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 340.51, ALogP 4.68, HBA 3, HBD 1, PSA 24.5, QED 0.67
Compound (SMILES): Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2oc3ccccc3c2n1.Cl
InChIKey: WQBFPKSQFNVVAH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.45, ALogP 3.74, HBA 7, HBD 0, PSA 63.86, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1.[Cl-]
InChIKey: UIGTVENTGQKXHV-UHFFFAOYSA-M
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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.5, ALogP 5.04, HBA 4, HBD 1, PSA 32.04, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)cc1
InChIKey: FWLXAYLSGFHEQA-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 399.49, ALogP 1.07, HBA 7, HBD 0, PSA 98.57, QED 0.76
Compound (SMILES): CC(=O)c1cccc(N/C=C\c2nnnn2-c2ccc(F)cc2)c1
InChIKey: DHCQAUQQNPCNKV-KTKRTIGZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.33, ALogP 3.09, HBA 6, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(Br)c(N3CCOCC3)o2)C1=O
InChIKey: HCDWRYSNRVOLKJ-GXDHUFHOSA-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 460.28, ALogP 2.85, HBA 6, HBD 1, PSA 92.09, QED 0.56
Compound (SMILES): CC[n+]1c(/C=C/c2ccc(OC)c(OC)c2)ccc2ccccc21.[I-]
InChIKey: QUQVOSBXCLDQGE-NBYYMMLRSA-M
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.41, ALogP 4.33, HBA 2, HBD 0, PSA 22.34, QED 0.65
Compound (SMILES): COc1ccc2nc3c(O)n(CCCN4CCOCC4)cnc-3c2c1
InChIKey: YBRBGGOGALJOGM-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 342.4, ALogP 1.97, HBA 7, HBD 1, PSA 72.64, QED 0.76
Compound (SMILES): COc1ccccc1CNC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIKey: TYJRMTNLDVRBJT-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 375.41, ALogP 1.71, HBA 7, HBD 1, PSA 111.39, QED 0.67
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)c2C)cc1
InChIKey: OELLQUYQIFQZLW-DEDYPNTBSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.54, ALogP 3, HBA 7, HBD 0, PSA 81.08, QED 0.65
Compound (SMILES): COc1ccccc1C1CCN(C(=O)c2cnn(-c3ccccc3)c2C)CC1
InChIKey: SFTMVDXPSBQOBJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.47, ALogP 4.21, HBA 4, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccco2)CCc2ccccc21
InChIKey: PDWWVCVTQZAQFE-ZRDIBKRKSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 224.26, ALogP 3.49, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1)NNC(=O)C1CC1
InChIKey: DGQXYIVRJSXMFF-RMKNXTFCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.27, ALogP 1.26, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1
InChIKey: GOSBIMRHNIGHFK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 316.34, ALogP 1.34, HBA 6, HBD 1, PSA 92.26, QED 0.86
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2cccc3nonc23)cc1
InChIKey: YEFBNFHEMZJOFU-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 436.49, ALogP 3.67, HBA 6, HBD 1, PSA 105.4, QED 0.49
Compound (SMILES): CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: MDNZGPWFNOGOAV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.49, ALogP 1.95, HBA 5, HBD 0, PSA 70.58, QED 0.76
Compound (SMILES): COc1ccc(C(=O)OCC(=O)N2C(C)CCCC2C)cc1[N+](=O)[O-]
InChIKey: WPANGOPXLGEYEI-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 350.37, ALogP 2.55, HBA 6, HBD 0, PSA 98.98, QED 0.46
Compound (SMILES): O=C(NCc1ccco1)c1sc2ccccc2c1Cl
InChIKey: UZNLPMJONFGCJH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.76, ALogP 4.08, HBA 3, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)c1
InChIKey: LAFIWTOGIOVKHA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.46, ALogP 1.86, HBA 7, HBD 1, PSA 89.77, QED 0.73
Compound (SMILES): O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCOCC1
InChIKey: VMOHAQJSKFJWMT-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 400.48, ALogP 0.35, HBA 6, HBD 2, PSA 92.67, QED 0.59
Compound (SMILES): CSCc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIKey: RIQNFTFJNVYJQD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.42, ALogP 3.61, HBA 4, HBD 0, PSA 29.02, QED 0.86
Compound (SMILES): COc1ccc(C)cc1-n1c(N)c(C#N)c(C#N)c1-c1ccc(OC)c(OC)c1OC
InChIKey: JMKDSXFVQSSCRU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.45, ALogP 3.81, HBA 8, HBD 1, PSA 115.45, QED 0.65
Compound (SMILES): O=C(COC(=O)c1ccc(Oc2ccccc2)cc1)Nc1nnc(-c2ccccc2)o1
InChIKey: CFKJLFIEBHBVKA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.41, ALogP 4.32, HBA 7, HBD 1, PSA 103.55, QED 0.45
Compound (SMILES): COc1cc2nc(NC(=O)c3ccc(F)cc3Cl)sc(=O)c2cc1OC
InChIKey: VDYZKZUXNOXOHG-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 394.81, ALogP 3.72, HBA 6, HBD 1, PSA 77.52, QED 0.73
Compound (SMILES): CNC(=Nc1ccc(C(=O)OC)cc1)SC1CC(=O)N(c2ccccc2F)C1=O
InChIKey: IFOCMMYYONYPNT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 415.45, ALogP 2.88, HBA 6, HBD 1, PSA 88.07, QED 0.36
Compound (SMILES): CCC(=O)N(Cc1cc2ccc(C)cc2n2nnnc12)C1CCCCC1
InChIKey: YXACERWZBKKTQV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.45, ALogP 3.66, HBA 5, HBD 0, PSA 63.39, QED 0.72
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)NC3CCCC3)n2)cc1
InChIKey: YZCGNWQDAGMCOU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.37, ALogP 3.04, HBA 4, HBD 1, PSA 68.02, QED 0.92
Compound (SMILES): O=C(CSc1nnc2ccccn12)NC(=O)NC1CCCCC1
InChIKey: DTLBEECKWPZIRS-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 333.42, ALogP 1.98, HBA 6, HBD 2, PSA 88.39, QED 0.84
Compound (SMILES): O=C(/C(=C/Nc1ccc(F)cc1)C(=O)C(F)(F)F)c1ccco1
InChIKey: LSZMSHIVQKZJPT-FLIBITNWSA-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 327.23, ALogP 3.73, HBA 4, HBD 1, PSA 59.31, QED 0.3
Compound (SMILES): O=C(O)c1cc2cccc(S(=O)(=O)N3CCCCC3)c2cc1O
InChIKey: ZAEJKXQYTGUARK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.38, ALogP 2.42, HBA 4, HBD 2, PSA 94.91, QED 0.9