lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)c1cccc2ccccc12)Nc1cccnc1Cl
InChIKey: GOOSGOPAQCVROW-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 340.77, ALogP 3.68, HBA 4, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GNDCLCRFZNUKIL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.37, ALogP 0.52, HBA 5, HBD 0, PSA 87, QED 0.6
Compound (SMILES): CC(NC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1)c1ccccc1
InChIKey: LELLYPYQJLNWHJ-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 393.55, ALogP 2.7, HBA 3, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)nc1
InChIKey: KEBDLOBKSAEQBB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.49, ALogP 1.87, HBA 7, HBD 1, PSA 114.51, QED 0.68
Compound (SMILES): CCOC(=O)c1snc2c(O)ncnc12
InChIKey: WZNXAPOURYLMKA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.23, ALogP 0.97, HBA 7, HBD 1, PSA 85.2, QED 0.77
Compound (SMILES): O=C(O)CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1
InChIKey: DAJKMLLUNJAJKW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.29, ALogP 2.43, HBA 5, HBD 1, PSA 72.19, QED 0.69
Compound (SMILES): Cc1nc2ccc(NC(=O)Cc3ccsc3)cc2s1
InChIKey: BZPZOSJVDQKSOT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.4, ALogP 3.85, HBA 4, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CC1CCc2sc(NC(=S)NC(=O)c3ccccc3)c(C#N)c2C1
InChIKey: ZIDKAOZWFJKVMK-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 355.49, ALogP 3.87, HBA 4, HBD 2, PSA 64.92, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)OCCN2CCOCC2)c1.Cl
InChIKey: JVSIFYIAVQNVHR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.31, ALogP 1.48, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): Cc1nc(O)nc(O)c1S(=O)(=O)N1CCOCC1
InChIKey: GFDUBUFBBBICKG-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 275.29, ALogP -0.78, HBA 7, HBD 2, PSA 112.85, QED 0.73
Compound (SMILES): COc1cc(CC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc(OC)c1OC
InChIKey: NZMGRMTXGBGMFN-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 422.37, ALogP 2.48, HBA 8, HBD 1, PSA 126.23, QED 0.37
Compound (SMILES): CCc1cccc(C)c1N=C(S)N(CCCN1CCOCC1)Cc1cccnc1
InChIKey: FYONLNKVFXHMLR-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.6, ALogP 4.09, HBA 4, HBD 1, PSA 40.96, QED 0.4
Compound (SMILES): CCOc1ccc(NC2=NCC(=O)N2Cc2cccs2)cc1.Cl
InChIKey: KGIHOMVRQUMXPQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 315.4, ALogP 2.96, HBA 5, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4ccccc4)n3)c2)c(C)c1[N+](=O)[O-]
InChIKey: QUAJVBKUTJTDBP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.47, ALogP 3.95, HBA 7, HBD 1, PSA 107.88, QED 0.35
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2ccco2)c1
InChIKey: ODMSMHYOENGECE-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 394.46, ALogP 3.84, HBA 7, HBD 1, PSA 86.09, QED 0.48
Compound (SMILES): COc1ccc(CCNC(=O)N2CCOCC2)cc1
InChIKey: HQBSRPLRFYYXFN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 264.32, ALogP 1.28, HBA 3, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCCN(c3nc4ccccc4o3)C2)CC1
InChIKey: ZFYUNLDMSRWIAQ-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 400.48, ALogP 2.78, HBA 6, HBD 1, PSA 87.91, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)NCCN2CCCCC2)c1
InChIKey: SANZRLAGMNBKMF-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 261.37, ALogP 2.6, HBA 2, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(NCC(C)O)nc2ccccc21
InChIKey: XDMXLZTYRFCYMM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.41, ALogP 2.78, HBA 5, HBD 3, PSA 79.18, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N2CCN(C)CC2)cc1
InChIKey: OLAURHZCPPZTLV-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 365.5, ALogP 1.31, HBA 4, HBD 0, PSA 60.93, QED 0.81
Compound (SMILES): CC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: GNOZYRIMUCAWJO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.53, ALogP 3.24, HBA 9, HBD 0, PSA 100.81, QED 0.5
Compound (SMILES): CCn1c(=S)sc2nc(C)sc21
InChIKey: JTJYXPNEKPQHRV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 216.36, ALogP 3.22, HBA 5, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCOC(=O)Nc1nc2ccccc2s1
InChIKey: VBEIBBOLUSEKTP-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 222.27, ALogP 2.86, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): OC1CCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCCC3)CC1
InChIKey: MFHFAEQCROVPAH-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 366.44, ALogP 3.38, HBA 5, HBD 1, PSA 53.66, QED 0.76
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1
InChIKey: KCCIIGCUVIQQJL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 497.34, ALogP 5.05, HBA 7, HBD 1, PSA 95.34, QED 0.36
Compound (SMILES): COC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1
InChIKey: DOWRXCWSRNXOHM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.56, ALogP 3.14, HBA 8, HBD 1, PSA 119.31, QED 0.51
Compound (SMILES): Fc1ccc(-c2csc(/C=C/c3ccc4c(c3)OCO4)n2)cc1
InChIKey: VTPIBJKJYBAMJY-KRXBUXKQSA-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 325.36, ALogP 4.85, HBA 4, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): N#Cc1ncc(-c2ccc3c(c2)OCCOCCOCCOCCOCCO3)nc1C#N
InChIKey: JBXVXHBWBMJGIP-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 440.46, ALogP 1.72, HBA 10, HBD 0, PSA 128.74, QED 0.65
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: GQJVWWHRTDUBRI-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 447.41, ALogP 5.95, HBA 3, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): O=C(CSc1nc(-c2ccccc2Cl)ns1)NCc1ccco1
InChIKey: UTGCBXNFYRRIMV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.87, ALogP 3.86, HBA 6, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): Cc1cc2ncn(-c3ncccc3[N+](=O)[O-])c2cc1C
InChIKey: SYAZIZZKDVDICF-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 268.28, ALogP 2.95, HBA 5, HBD 0, PSA 73.85, QED 0.53
Compound (SMILES): C=CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIKey: RCHJQCPYRFRCPW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.41, ALogP 1.49, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cc1c(C#N)c(=O)oc2ccc3ccccc3c12
InChIKey: RGRGPGCLFUBENQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.24, ALogP 3.13, HBA 3, HBD 0, PSA 54, QED 0.44
Compound (SMILES): c1ccc(C2Nc3ccccc3Oc3ccccc32)cc1
InChIKey: TZWWBMJXJLCSNR-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 273.34, ALogP 4.99, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): Cc1ccc2cc(-c3noc(C(C)(C)C)n3)c(O)nc2c1
InChIKey: HYQVRKGPKNLMCR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.33, ALogP 3.6, HBA 5, HBD 1, PSA 72.04, QED 0.74
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2NC(C)=O)cc1
InChIKey: XNHKQAZMGOGMKS-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 342.36, ALogP 0.8, HBA 7, HBD 1, PSA 87.26, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C
InChIKey: XGVQHNUPYYISQD-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 363.38, ALogP 3.68, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NS(C)(=O)=O
InChIKey: GSYAOLCRYKLVLT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.52, ALogP 0.93, HBA 6, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): Cc1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(=O)n(-c2ccccc2)n1C
InChIKey: WYLUGIJPADNTBD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.48, ALogP 4.28, HBA 8, HBD 1, PSA 94.95, QED 0.32
Compound (SMILES): CCC(=O)c1ccc(OCc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIKey: ZENCPPXDDPRLDV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.41, ALogP 5.09, HBA 3, HBD 0, PSA 43.37, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(/C=C/c2cc(C(F)(F)F)nc(O)n2)c1
InChIKey: MJQNHKBQLBCQNA-OWOJBTEDSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of Hsp70. (Class of assay: confirmatory) [Related pubchem assays: 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.66, ALogP 3.93, HBA 5, HBD 1, PSA 89.15, QED 0.67
Compound (SMILES): FC(F)Oc1ccc(C2NC(c3ccccc3)=NO2)cc1
InChIKey: FGZAYHRZHRTSNV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.27, ALogP 3.27, HBA 4, HBD 1, PSA 42.85, QED 0.94
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3C)CC2)cc1
InChIKey: OJAAJCMUGDHPCL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.59, ALogP 2.12, HBA 9, HBD 0, PSA 77.53, QED 0.41
Compound (SMILES): COCCCNC(=O)c1cc(=O)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: QKUJTMGWPRLJNM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.86, ALogP 3.47, HBA 4, HBD 1, PSA 60.33, QED 0.63
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)c1n[nH]c(Cn2cncn2)n1
InChIKey: SBWFNDKRLFEOMK-VZUCSPMQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.74, ALogP 2.16, HBA 6, HBD 1, PSA 96.07, QED 0.74
Compound (SMILES): Cc1nc(-c2cccs2)sc1C(=O)O
InChIKey: DSMGYNWKEJBPKW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 225.29, ALogP 2.88, HBA 4, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCC2
InChIKey: DDAPRYGZQUYYOW-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 324.45, ALogP 2.69, HBA 5, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCc5ccccc54)C3=O)c2C)cc1
InChIKey: HVLVNGHHSWSGQI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.5, ALogP 3.68, HBA 5, HBD 1, PSA 80.64, QED 0.48
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2cccs2)o1
InChIKey: NPNIQWMLBIVYRF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.47, ALogP 3.68, HBA 6, HBD 0, PSA 59.23, QED 0.78
Compound (SMILES): Cn1c(SCC2CCCCC2)nnc1-c1ccncc1
InChIKey: KUKXSQFULPYCPY-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 288.42, ALogP 3.55, HBA 5, HBD 0, PSA 43.6, QED 0.81
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1
InChIKey: BJRMIBIDQJDYPM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 471.95, ALogP 3.77, HBA 6, HBD 1, PSA 99.03, QED 0.53
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCCCn2ccnc2)cc1
InChIKey: OGKKKDAOBJFFDU-BQYQJAHWSA-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 269.35, ALogP 2.41, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): CCCCC(CC)C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: JQDKAJXLSPUJLB-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 310.44, ALogP 5.59, HBA 2, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): CCOc1cccc(OCCOCCN2CCCC2)c1
InChIKey: ITNARLBNOQBTPZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.38, ALogP 2.58, HBA 4, HBD 0, PSA 30.93, QED 0.65
Compound (SMILES): COc1ccccc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O
InChIKey: FFQMMDYHFSGRDV-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 334.8, ALogP 3.26, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COC(=O)c1oc2ccccc2c1N
InChIKey: OBUMBRZSVRGWFY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 191.19, ALogP 1.8, HBA 4, HBD 1, PSA 65.46, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: PSAGYBBZJCSSTP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.85, ALogP 3.79, HBA 3, HBD 1, PSA 48.57, QED 0.76
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1
InChIKey: FYXTXRVUAMTCLK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.54, ALogP 2.68, HBA 7, HBD 1, PSA 105.67, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc2nc3ccccc3nc2c1
InChIKey: PDNWOCJEXZBGMN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.34, ALogP 3.27, HBA 3, HBD 0, PSA 46.09, QED 0.69
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2ccccn2)c1
InChIKey: YNUKFHCQPMDEIC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.36, ALogP 3.73, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): CCc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: BDNBXHSBCIPHJM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 3.15, HBA 4, HBD 2, PSA 59.59, QED 0.84
Compound (SMILES): S=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCCCC1
InChIKey: LVEFSULZQJUCEF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 340.49, ALogP 5.49, HBA 2, HBD 2, PSA 33.29, QED 0.57
Compound (SMILES): Cc1ccsc1C(=O)NCCc1nnc2ccccn12
InChIKey: CBOLKEGREJCYBW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.36, ALogP 2.07, HBA 5, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: ZXXIMOHQGSAHOD-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 427.49, ALogP 4.87, HBA 5, HBD 1, PSA 79.37, QED 0.47
Compound (SMILES): CCc1nnc(NC(=O)C2COc3ccccc3O2)s1
InChIKey: XFGZKGIFXJHZGU-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 291.33, ALogP 1.88, HBA 6, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)Nc1cc(=O)n(C)c(=O)n1C
InChIKey: POBHGMCMHKRQGZ-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 353.38, ALogP 1.89, HBA 6, HBD 1, PSA 82.33, QED 0.78
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2sc3nc4c(C)cc(C)cc4cc3c2N)n1
InChIKey: ZUMKWIZVJPRXKR-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 440.55, ALogP 4.46, HBA 8, HBD 2, PSA 107.2, QED 0.44
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)nc1
InChIKey: RTLWQQTWVGWSPA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.78, ALogP 2.56, HBA 3, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)C1COc2ccccc2O1
InChIKey: RKCLCGIAMGMJGA-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 339.31, ALogP 1.13, HBA 8, HBD 0, PSA 92.54, QED 0.66
Compound (SMILES): Sc1nc2ccccc2n2cccc12
InChIKey: LLDLDXIKXMDDTH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 200.27, ALogP 2.78, HBA 3, HBD 1, PSA 17.3, QED 0.55
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CC(C)C)C(=O)O)nn3)c2)nn1.Cl
InChIKey: CCAKUYLYDWAMLH-PNHSAAKESA-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 639.72, ALogP 3.36, HBA 11, HBD 3, PSA 173.15, QED 0.18
Compound (SMILES): Cc1ccccc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O
InChIKey: KONUSDNJTXWEAG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.8, ALogP 3.56, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(C)N(Cc1ccccc1)S(=O)(=O)N(C)C
InChIKey: HYUWDCCCZAIULD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.37, ALogP 1.7, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1
InChIKey: VGGZGAOSHSLDIF-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 318.83, ALogP 3.97, HBA 3, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CC(C)n1c(=O)[nH][nH]c1=S
InChIKey: PHDLLTVRFGQCDQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 159.21, ALogP 0.81, HBA 3, HBD 2, PSA 53.58, QED 0.6
Compound (SMILES): COc1ccc(C2C3=C(OC(C)=O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: XEAXZULFNGQILB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 443.46, ALogP 2.65, HBA 8, HBD 0, PSA 91.89, QED 0.58
Compound (SMILES): CSc1ccccc1C(=O)C1CCCN(Cc2cnn(-c3ccccc3)c2)C1
InChIKey: NAVBYVMNDQAODN-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 391.54, ALogP 4.69, HBA 5, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): COC(=O)c1cccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1
InChIKey: CWUMLSCAZHQBLU-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 350.76, ALogP 1.13, HBA 6, HBD 0, PSA 76.15, QED 0.6
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1.[K+]
InChIKey: ZNPXSNRNPZJYHF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508.64, ALogP 4.12, HBA 5, HBD 3, PSA 107.61, QED 0.36
Compound (SMILES): c1ccc(COn2c(-c3ccccc3)nc3c2CCc2nonc2-3)cc1
InChIKey: MMBYOPSYOIRVGE-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 344.37, ALogP 3.33, HBA 6, HBD 0, PSA 65.97, QED 0.57
Compound (SMILES): Cn1nnnc1SCC(=O)NC1CCCCC1
InChIKey: JYNNXRDUMVRCEY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.35, ALogP 0.75, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)o1)c1ccccc1
InChIKey: HVCWLOQZJOJWHR-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 326.38, ALogP 3.62, HBA 6, HBD 0, PSA 65.22, QED 0.49
Compound (SMILES): CCOC(=O)CSc1nc(O)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: BLHWWTBJBKLNDT-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 354.45, ALogP 2.9, HBA 8, HBD 1, PSA 81.54, QED 0.51
Compound (SMILES): O=C(C1CCN(CC2CCCCC2)CC1)N1CCCC1
InChIKey: YYFLWZYFBSLRLQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 278.44, ALogP 2.9, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): c1ccc(-c2nc(N3CCN(c4ccccc4)CC3)nc(-n3ccnc3)n2)cc1
InChIKey: KOGKLWVBRDGPOX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.46, ALogP 3.05, HBA 7, HBD 0, PSA 62.97, QED 0.54
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC4CCCO4)c3)CC2)c(C)c1
InChIKey: YARXZEKQPRGWNI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 488.61, ALogP 3.62, HBA 7, HBD 1, PSA 105.02, QED 0.47
Compound (SMILES): CC(=O)N1CC=CC1(CC(C)C)C(=O)NCCN1CCOCC1
InChIKey: CEYAFNIFYYAGHL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.44, ALogP 0.64, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COCCN=C(S)Nc1cc2oc3ccccc3c2cc1OC
InChIKey: SMJDNOPOCBRZRH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.41, ALogP 3.94, HBA 4, HBD 2, PSA 55.99, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)c2c(NC(=O)CNCc3ccco3)sc3c2CCC3)cc1
InChIKey: LSUBQAIXBGUEQO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.51, ALogP 3.82, HBA 6, HBD 3, PSA 92.6, QED 0.51
Compound (SMILES): CCn1c(COc2ccc(Cl)cc2)nnc1SC1CCc2ccccc2C1=O
InChIKey: KNRDFPKLWOKZGA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.93, ALogP 4.82, HBA 6, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): NC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1
InChIKey: DWNYJDSGBMDTAC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.44, ALogP 1.25, HBA 7, HBD 2, PSA 118.28, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cn1
InChIKey: BSQYYACLPDUEJZ-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.47, ALogP 3.09, HBA 5, HBD 1, PSA 88.6, QED 0.7
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(CNc4c(N5CCC(C)CC5)c(=O)c4=O)cc3)CC2)c1C
InChIKey: JCZNOEYBZITQAN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 500.64, ALogP 3.71, HBA 6, HBD 1, PSA 72.96, QED 0.52
Compound (SMILES): CCOC(=O)c1cn(-c2ccccc2)nc1-c1ccncc1
InChIKey: OFGQNJVPRBJECY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.33, ALogP 3.11, HBA 5, HBD 0, PSA 57.01, QED 0.69
Compound (SMILES): Cc1ccc2cc(CCNC(=O)C3CCCC3)c(O)nc2c1
InChIKey: AVPITAAJMPULDW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.39, ALogP 3.1, HBA 3, HBD 2, PSA 62.22, QED 0.91