lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCCCn1ccnc1)c1ccccc1
InChIKey: BYSMOZXJNKBUAF-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  5588.91 nM (pChEMBL 5.252999782562256)
Descriptors: MW 348.41, ALogP 2.96, HBA 4, HBD 2, PSA 76.02, QED 0.64
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2oc3c(c2C)-c2n[nH]cc2CC3)CC1
InChIKey: FZJRAQBNHZRBNX-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 372.43, ALogP 2.43, HBA 5, HBD 2, PSA 100.46, QED 0.86
Compound (SMILES): COc1ccc2nc(O)c(C(c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1
InChIKey: ALZKOURJENTIBB-UHFFFAOYSA-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 437.55, ALogP 2.78, HBA 9, HBD 1, PSA 92.43, QED 0.65
Compound (SMILES): CCc1cc(C(c2ccncc2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1
InChIKey: WOBSZFQZAWVEOF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.58, ALogP 4.29, HBA 5, HBD 1, PSA 48.47, QED 0.65
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2c(F)cccc2Cl)c1
InChIKey: IIEVKCAXAKQTLB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.9, ALogP 4.49, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): COc1ccc(-n2nnnc2SCC(N)=O)cc1
InChIKey: OWMNBAJRVHSHIY-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 265.3, ALogP 0.25, HBA 7, HBD 1, PSA 95.92, QED 0.78
Compound (SMILES): CC1Cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(CCc3ccccc3)c(=O)c2S1
InChIKey: MPNPAXHMJUXTOP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 506.7, ALogP 3.96, HBA 7, HBD 0, PSA 58.44, QED 0.36
Compound (SMILES): CCCNC(=O)/C(=C/c1cn(S(=O)(=O)N(C)C)c2ccccc12)NC(=O)c1ccc(OC)cc1
InChIKey: MZFHMZRWRAITDC-QNGOZBTKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4860 nM (pChEMBL 5.313000202178955)
Descriptors: MW 484.58, ALogP 2.6, HBA 6, HBD 2, PSA 109.74, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(C)cc2)c(OC)c1
InChIKey: XDYZUSAQCKRQGZ-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 365.41, ALogP 2.03, HBA 5, HBD 3, PSA 105.76, QED 0.68
Compound (SMILES): CC(C)Cc1nc(O)c(C#N)c2c1CCC2
InChIKey: QOUMCRXJXXVERM-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 216.28, ALogP 2.35, HBA 3, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): CCOC(=O)Cn1c(C(C)=O)nc2ccccc21
InChIKey: VLZVBDHZERICLM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.27, ALogP 1.8, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1
InChIKey: RMWLRXRHMURNEI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.39, ALogP 2.09, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1
InChIKey: FNQHDVJITZBDDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 502.96, ALogP 3.34, HBA 8, HBD 1, PSA 114.1, QED 0.44
Compound (SMILES): O=C(NC1CCCCC1)c1ccc2nc(O)c(O)nc2c1
InChIKey: BCPVPMVLWBWDAX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 2362 nM (pChEMBL 5.630000114440918)
Descriptors: MW 287.32, ALogP 2.1, HBA 5, HBD 3, PSA 95.34, QED 0.79
Compound (SMILES): N#Cc1ccc(Nc2ccccc2)c(N)c1
InChIKey: IQOJDSWWUHQSEO-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 209.25, ALogP 2.88, HBA 3, HBD 2, PSA 61.84, QED 0.75
Compound (SMILES): CCOC(=O)Cn1nc2sc3ccccc3n2c(=O)c1=O
InChIKey: UVUFHYQNIWUGIX-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 305.32, ALogP 0.63, HBA 8, HBD 0, PSA 82.67, QED 0.52
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCN2CCOCC2)ccc1Cl.Cl
InChIKey: SQGDADARKSTQPG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.95, ALogP 2.21, HBA 6, HBD 2, PSA 96.97, QED 0.64
Compound (SMILES): Fc1ccc(-c2nnc(CN3CCC(c4nc5ccccc5s4)CC3)o2)cc1
InChIKey: LYHNXOLTRNCOGM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.48, ALogP 4.87, HBA 6, HBD 0, PSA 55.05, QED 0.49
Compound (SMILES): COc1ccc(CCNC(=O)C2CC(=O)N(CCc3ccc(C)cc3)C2)cc1OC
InChIKey: BHWVEEUIMVSDMU-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 410.51, ALogP 2.76, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3
InChIKey: WQNWBHVRHSNPDS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.51, ALogP 5.58, HBA 5, HBD 2, PSA 81.15, QED 0.47
Compound (SMILES): COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(Cc2cccs2)C1=O
InChIKey: VUJJROIHZYNHNT-GZTJUZNOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.48, ALogP 2.26, HBA 7, HBD 1, PSA 88.18, QED 0.58
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCCCCC2)Cc2cccs2)cc1
InChIKey: CNFVPOXTAFBXGS-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.64, ALogP 5.22, HBA 4, HBD 1, PSA 27.74, QED 0.59
Compound (SMILES): O=C(CN1CCc2ccccc2C1)NCC(=O)Nc1ccc(F)cc1
InChIKey: YBEGTTUDTWSCOT-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 341.39, ALogP 1.94, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CC(C)NC(=O)CN1CCC(O)(c2ccccc2)CC1
InChIKey: APGJCWYCMTVNFB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.38, ALogP 1.49, HBA 3, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): COc1cc2nc(CN3CCN(C(C)=O)CC3)nc(O)c2cc1OC
InChIKey: CUSWKBLPVSUDBY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.39, ALogP 1.02, HBA 7, HBD 1, PSA 88.02, QED 0.88
Compound (SMILES): CC(C)CCOc1ccc(C(=O)NCCC(=O)N2CCOCC2)cc1
InChIKey: PGWGEFJNLXUHIE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.44, ALogP 2.09, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): Cc1ccc(-n2c(-c3ccncc3)nnc2-c2cccs2)cc1
InChIKey: ORZBMWATKXOTRM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnn(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2)c1
InChIKey: OJHOBHVHVQHKMF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.49, ALogP 1.54, HBA 9, HBD 1, PSA 128.03, QED 0.54
Compound (SMILES): O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)NCC1CCCO1
InChIKey: ZLPCSUTUGYFBMO-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 366.49, ALogP 2.6, HBA 6, HBD 2, PSA 93.21, QED 0.77
Compound (SMILES): Cl.c1ccc(Cc2ccc(OCCn3ccnc3)cc2)cc1
InChIKey: XFHSURGMUUBGKW-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 278.36, ALogP 3.55, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1
InChIKey: PRHKODZYMBRWMQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.44, ALogP 3.17, HBA 4, HBD 1, PSA 71.78, QED 0.73
Compound (SMILES): CC(C)CCNC(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIKey: XZEXFVOBQRWBEV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.42, ALogP 3.21, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): N#Cc1ccccc1OCC(=O)N1CCc2ccccc2C1
InChIKey: KFFZSVNNNYTGIJ-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 292.34, ALogP 2.52, HBA 3, HBD 0, PSA 53.33, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: YWVYSIZHDMFHSE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.31, ALogP 2.59, HBA 6, HBD 1, PSA 115.61, QED 0.37
Compound (SMILES): Cc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: QEZCYQQCUOSFCC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.48, ALogP 3.51, HBA 2, HBD 1, PSA 18.51, QED 0.87
Compound (SMILES): CCOC(=O)c1c(-n2cccc2)sc2c1CCCC2=O
InChIKey: ATBIVZVSVDEFCL-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 289.36, ALogP 3.23, HBA 5, HBD 0, PSA 48.3, QED 0.82
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc(F)cc2)n1
InChIKey: ZBUOVAQYTXOIPF-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 308.33, ALogP 2.64, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): Cc1cc(C)n(CCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)n1
InChIKey: DGGCLIZYLJYSHZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.24, ALogP 4.15, HBA 5, HBD 2, PSA 95.63, QED 0.66
Compound (SMILES): Cc1cc(C(F)(F)F)n2ncc(-c3ccc(F)cc3)c2n1
InChIKey: YGKPGZHKZHIYKA-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.24, ALogP 3.86, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): C=CCn1c(N)c(C(=O)Nc2ccc(C)c(C)c2)c2nc3ccccc3nc21
InChIKey: GICGDODFUUVQPY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 4.22, HBA 5, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): COc1ccc(N2CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C2N)cc1
InChIKey: GGTDEVOEZCGTRZ-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 381.43, ALogP 3.67, HBA 6, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): Cc1ccc2c(C)c(C(=O)N3CCCC(C(N)=O)C3)oc2c1C
InChIKey: FQDATDZJVWBPDU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.39, ALogP 2.7, HBA 3, HBD 1, PSA 76.54, QED 0.93
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3[nH]c4nc5ccccc5c-4nc3c2)cc1
InChIKey: YFUKIFQJJCTWBR-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 366.42, ALogP 4.45, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1.Cl
InChIKey: VWDBSIHOEBTCKI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.5, ALogP 2.75, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCOC(=O)Nc2sc(=S)n(C)c2C)cc1
InChIKey: IVPXNHAPVKVMOO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.54, ALogP 2.96, HBA 7, HBD 2, PSA 89.43, QED 0.57
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cccnc1
InChIKey: IGMMXJYALHKUGM-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 323.74, ALogP 2.57, HBA 6, HBD 1, PSA 102.95, QED 0.65
Compound (SMILES): O=C(Nc1nc2ccsc2c(=O)s1)c1ccc(F)cc1Cl
InChIKey: ORUNDBNCQYLJHJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.79, ALogP 3.76, HBA 5, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): Cn1c(CCNC(=O)C2CCCCC2)nc2cc([N+](=O)[O-])ccc21
InChIKey: MOENMGADWCQLDG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.39, ALogP 2.72, HBA 5, HBD 1, PSA 90.06, QED 0.67
Compound (SMILES): CCOC(CCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)OCC
InChIKey: ONRKVBIKXKURQN-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 443.53, ALogP 4.39, HBA 8, HBD 0, PSA 96.49, QED 0.14
Compound (SMILES): CCOc1ncccc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: GPVBBGPOGTWTGT-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 352.39, ALogP 2.53, HBA 6, HBD 1, PSA 78.15, QED 0.77
Compound (SMILES): CCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21
InChIKey: YTNRMDJNVNOYJU-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 420.54, ALogP 4.78, HBA 5, HBD 2, PSA 76.02, QED 0.45
Compound (SMILES): O=C(CSc1ccccn1)Nc1nncs1
InChIKey: JTSJAQVBIDQQIQ-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 252.32, ALogP 1.66, HBA 6, HBD 1, PSA 67.77, QED 0.84
Compound (SMILES): C=CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIKey: QSKWJKMGWQGQFN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.42, ALogP 3.28, HBA 6, HBD 0, PSA 60.67, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(C)c(NC(=O)OCCCl)s2)cc1
InChIKey: CZNVCLKSSVUTBI-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 389.89, ALogP 3.35, HBA 6, HBD 2, PSA 97.39, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)c(OC)n2)cc1
InChIKey: SKZNCVGEDWVOJS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.44, ALogP 4.5, HBA 8, HBD 0, PSA 88.73, QED 0.43
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1
InChIKey: DVGXMHFFTNUUSO-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 499.57, ALogP 2.52, HBA 6, HBD 2, PSA 129.72, QED 0.54
Compound (SMILES): Cc1ccc(Cn2ccnc2C(=O)Nc2ccccc2)cc1
InChIKey: APNUKLIDXPYRCL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.35, ALogP 3.49, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCc1cc2c(SCC(=O)c3ccc(C)cc3)ncnc2s1
InChIKey: ORNASBUGIMSYOU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 328.46, ALogP 4.54, HBA 5, HBD 0, PSA 42.85, QED 0.39
Compound (SMILES): Cn1cc(NC(=O)CCl)cn1
InChIKey: JKMBFTFWNDHJCA-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 173.6, ALogP 0.6, HBA 3, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: IXWJHVVKQKWIMB-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 550.66, ALogP 3.56, HBA 9, HBD 1, PSA 116.54, QED 0.3
Compound (SMILES): CSc1nc(C)c2cc(C)oc2n1
InChIKey: LDFVVXAGANVICU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 194.26, ALogP 2.56, HBA 4, HBD 0, PSA 38.92, QED 0.52
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1
InChIKey: FBOZQRHEINDOQM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.46, ALogP 2.5, HBA 6, HBD 1, PSA 105.92, QED 0.74
Compound (SMILES): COCCSc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1
InChIKey: JWEDFPBDFJPAIR-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 369.42, ALogP 2.02, HBA 9, HBD 1, PSA 91.8, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCC(=O)c1cccs1
InChIKey: REIQMTFXNOGVTK-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 438.53, ALogP 2.45, HBA 7, HBD 1, PSA 109.85, QED 0.48
Compound (SMILES): O=C(O)c1cc(-c2cccs2)nc2cc3c(cc12)OCCO3
InChIKey: KFQATEOFTMUMAN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.33, ALogP 3.43, HBA 5, HBD 1, PSA 68.65, QED 0.78
Compound (SMILES): O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1ccco1
InChIKey: LMVQSTHLGSRWEZ-DTQAZKPQSA-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 339.42, ALogP 3.07, HBA 5, HBD 0, PSA 49.05, QED 0.79
Compound (SMILES): O=C(O)Cn1cc2c(n1)CCCCC2
InChIKey: JAQGEGJZBQCNKL-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 194.23, ALogP 1.24, HBA 3, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2sccc2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: BSLVBQVSEMKXFI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.53, ALogP 2.18, HBA 7, HBD 1, PSA 102.01, QED 0.69
Compound (SMILES): O=S(=O)(NC(=Nc1ccccc1)c1ccccc1O)c1ccccc1
InChIKey: BSBBTQZLNSDXOF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.42, ALogP 3.45, HBA 4, HBD 2, PSA 78.76, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2sccc2C)C(=O)NCc2ccco2)cc1
InChIKey: PERIUFWDODLIMS-PDGQHHTCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.47, ALogP 4.05, HBA 4, HBD 2, PSA 71.34, QED 0.63
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: OYPQGHQQRNXIQR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.88, ALogP 3.78, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): CC(NS(=O)(=O)c1cccc(Cl)c1)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: NOCIVDYRWMWTQA-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 471.99, ALogP 4.92, HBA 5, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): CCOc1ccc2nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)sc2c1
InChIKey: ZRMKJDGIHCZMAB-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 431.54, ALogP 3.36, HBA 7, HBD 0, PSA 75.88, QED 0.56
Compound (SMILES): CC(=O)NCCn1c(C)cc2ccccc21
InChIKey: MQGJKBJWXCGVLJ-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 216.28, ALogP 2.09, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: SIQDVZVREGRHQG-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 357.45, ALogP 2.97, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Cc1nnc(SCC(=O)NC(=O)NC(C)(C)C)n1N
InChIKey: MVNYIPQDYBIBFF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.36, ALogP 0.02, HBA 7, HBD 3, PSA 114.93, QED 0.53
Compound (SMILES): CCc1n(CC(O)COC2CCCCC2)c2ccccc2[n+]1C.[I-]
InChIKey: XFHHLMDMACUHAZ-UHFFFAOYSA-M
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 317.45, ALogP 2.74, HBA 3, HBD 1, PSA 38.27, QED 0.83
Compound (SMILES): CC(C)c1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1
InChIKey: JRLMMSKQNCXUAA-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.62, ALogP 2.24, HBA 6, HBD 1, PSA 113.09, QED 0.6
Compound (SMILES): O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)OCc1ccc(Cl)cc1
InChIKey: KXGJZVGUMUMUFV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.86, ALogP 3.77, HBA 5, HBD 1, PSA 84.83, QED 0.76
Compound (SMILES): CN1CCN(C(=O)/C(=C/c2ccccc2)c2ccccc2)CC1
InChIKey: XFBYOLHFKOMHBG-KNTRCKAVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 306.41, ALogP 3, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CC(C)CC(C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C[C@H]2C(Br)C1Br
InChIKey: TYMIIMVBEWBJTR-KRGIHMKRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.13, ALogP 2.26, HBA 3, HBD 1, PSA 74.68, QED 0.54
Compound (SMILES): O=C(Nc1nccs1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O
InChIKey: PGYOFJKUNBFRQV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.39, ALogP 2.59, HBA 6, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)c(OC)c1
InChIKey: WACPTWSVWOLEFK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.93, ALogP 3.68, HBA 7, HBD 1, PSA 107.48, QED 0.53
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)c1ccco1
InChIKey: IQWHRMDYSLCRMN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.28, ALogP 4.09, HBA 4, HBD 1, PSA 60.06, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CCCCC2)c1
InChIKey: CRXCLBZWVIKKBZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.85, ALogP 3.05, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(NCC1OCCc2ccccc21)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: KDPPNQHXZAHBAB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.35, ALogP 4.75, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CCOc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1O
InChIKey: CQDFIJDPEVAZDP-RAXLEYEMSA-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 300.36, ALogP 2.95, HBA 4, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): Cc1ccc(CNC(=O)/C=C/C(=O)O)cc1
InChIKey: NEUHICJDMZVKSH-VOTSOKGWSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 219.24, ALogP 1.25, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=C1OC(Nc2ccccn2)c2ccccc21
InChIKey: ZWWHJIJWPUEHHW-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 226.24, ALogP 2.36, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Cn2c(C(=O)/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: AVRWJSHUUIQGJM-LFIBNONCSA-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 396.45, ALogP 4.82, HBA 5, HBD 0, PSA 61.19, QED 0.33
Compound (SMILES): Clc1ccc(-c2nc(N3CCCCC3)nc3ccccc23)cc1
InChIKey: YWWJFCDEPLSNQJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.83, ALogP 4.94, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): Nc1cc(=O)[nH]n1C1CCN(c2ccccc2)CC1
InChIKey: XLQNVRSWDKZPER-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.32, ALogP 1.6, HBA 4, HBD 2, PSA 67.05, QED 0.86
Compound (SMILES): Cc1cc(N2C3CCC2CC(O)(c2ccc(F)cc2)C3)nc(-c2ccccc2)n1
InChIKey: YUBRFLQVVGZLGE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.47, ALogP 4.61, HBA 4, HBD 1, PSA 49.25, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OCCN(C)C)cc12
InChIKey: JCJYZOLORQHTDS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.39, ALogP 2.6, HBA 5, HBD 0, PSA 43.7, QED 0.77
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(O)cc1
InChIKey: QHTOHEONJBCKPN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 288.3, ALogP 1.75, HBA 4, HBD 3, PSA 87.66, QED 0.58