lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=S)[nH]c2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIKey: ANKXEPGUWATASL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.47, ALogP 3.81, HBA 4, HBD 1, PSA 37.79, QED 0.75
Compound (SMILES): Clc1ccc(Cn2c(-c3cccnc3Cl)nc3ccccc32)c(Cl)c1
InChIKey: OKBJRNOFHSKDDR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.69, ALogP 6.11, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): Cn1nc(-c2ccc(C(=O)Nc3cccc(Cl)c3)cc2)c2ccccc2c1=O
InChIKey: XCFPDJFGGSUUBS-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 389.84, ALogP 4.51, HBA 4, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): COc1ccccc1N=C(S)NCCc1ccc(Cl)cc1
InChIKey: ITUNOIPEXGWZFL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.85, ALogP 4.1, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): N#CCCN1CCN(C(=O)c2c(N)no[n+]2[O-])CC1
InChIKey: BCXMGIBSWTWNPP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.26, ALogP -1.44, HBA 7, HBD 1, PSA 126.33, QED 0.66
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N(c3ccc(O)cc3)C2=O)ccc1O
InChIKey: WMZFYAJFXCCOKB-YBEGLDIGSA-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 357.39, ALogP 3.74, HBA 6, HBD 2, PSA 87.07, QED 0.81
Compound (SMILES): Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cccnc1
InChIKey: XMFHRSUEDRKTLP-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 36738 nM (pChEMBL 4.429999828338623)
Descriptors: MW 310.31, ALogP 1.24, HBA 5, HBD 2, PSA 93.09, QED 0.64
Compound (SMILES): O=Cc1ccnc(-c2ccc(OC(=O)c3ccco3)cc2)n1
InChIKey: WZBKNJWWXYWYIO-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 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 294.27, ALogP 2.77, HBA 6, HBD 0, PSA 82.29, QED 0.42
Compound (SMILES): O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H]1O
InChIKey: NUYDBDGECBIUPJ-MAFUWASYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 238.19, ALogP -4.29, HBA 8, HBD 6, PSA 147.68, QED 0.27
Compound (SMILES): Cc1cc(C(=O)CC#N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: GIQOWYANJGWYJP-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 348.41, ALogP 2.99, HBA 6, HBD 0, PSA 72.72, QED 0.68
Compound (SMILES): Cl.NCCn1c(-c2ccccc2)cc(C(=O)O)c1-c1ccccc1F
InChIKey: PABUJPLKLSENGX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 324.36, ALogP 3.62, HBA 3, HBD 2, PSA 68.25, QED 0.75
Compound (SMILES): CC(=O)OCCC(C)CCC=C(C)C
InChIKey: JOZKFWLRHCDGJA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.31, ALogP 3.32, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): Cc1nn(C(=O)c2cccs2)c(N)c1-c1ccccc1
InChIKey: IWLLOIUNYLLJGP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.36, ALogP 3.19, HBA 5, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(/C=C/c2cc(C(F)(F)F)nc(O)n2)o1
InChIKey: VGIXFCSVXBCUBQ-AATRIKPKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.29, ALogP 4.33, HBA 5, HBD 2, PSA 96.45, QED 0.7
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1=NN(c2ccccc2)C(=O)C1
InChIKey: AJNJIAQYKBMFCM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.82, ALogP 3.36, HBA 4, HBD 1, PSA 71, QED 0.9
Compound (SMILES): Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: PWNXYRAWAFZUQM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.77, ALogP 4.11, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIKey: SVXYBAQSBFDSAS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2042 nM (pChEMBL 5.690000057220459)
Descriptors: MW 520.59, ALogP 3.83, HBA 6, HBD 0, PSA 84.74, QED 0.39
Compound (SMILES): Cc1ccc(-c2noc(-c3ccccc3NC(=O)C3CC(=O)N(c4ccc(C)cc4)C3)n2)cc1
InChIKey: IDUASKKGWICCQL-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 452.51, ALogP 5.01, HBA 5, HBD 1, PSA 88.33, QED 0.46
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1F
InChIKey: CPDLPFDDSJPMSF-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 390.39, ALogP 1.96, HBA 5, HBD 2, PSA 117.77, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)ccc2F)cc1
InChIKey: KQNOSVLASOFLIV-MDZVADFISA-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 425.55, ALogP 6.86, HBA 1, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)NCc1ccccc1F
InChIKey: XEDYEZFRWPQYFS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 372.42, ALogP 3.18, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): Cc1noc(C)c1COC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: AAZLJARNWOCRLY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.38, ALogP 3.55, HBA 4, HBD 0, PSA 52.33, QED 0.8
Compound (SMILES): O=C(COC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccccc1-c1ccccc1
InChIKey: MUGQFNDMWDZYLT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 6973 nM (pChEMBL 5.159999847412109)
Descriptors: MW 407.47, ALogP 5.82, HBA 3, HBD 1, PSA 55.4, QED 0.41
Compound (SMILES): CCCc1cc(-c2nc(N)ncc2-c2ccc3c(c2)OCCCO3)c(O)cc1OC
InChIKey: QEWSMKBZMDFIQA-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 407.47, ALogP 4.22, HBA 7, HBD 2, PSA 99.72, QED 0.65
Compound (SMILES): O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCc3cccnc3)ccc21
InChIKey: NKCMFDQBACROML-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.46, ALogP 2.25, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): COc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1OC
InChIKey: QMAGJQSEZHQNJE-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 284.32, ALogP 2.43, HBA 6, HBD 0, PSA 61.54, QED 0.74
Compound (SMILES): CCCC(=O)NC(c1ccc(N(C)C)cc1)c1c(O)ccc2ccccc12
InChIKey: QLLLGTLCYGMVDG-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 362.47, ALogP 4.62, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): Sc1nc(Cc2ccc(Cl)cc2)nc2ccccc12
InChIKey: UIYZWJVIMFVNSO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.79, ALogP 4.16, HBA 3, HBD 1, PSA 25.78, QED 0.57
Compound (SMILES): CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2ccc3[nH]ccc3c2)CC1
InChIKey: ZJSGDFJCGZIYNH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.51, ALogP 4.2, HBA 4, HBD 1, PSA 71.63, QED 0.61
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)Cn3nnc(-c4ccccc4Cl)n3)c2C#N)C1
InChIKey: JSPVLXXIMFMLNW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.99, ALogP 4.72, HBA 7, HBD 1, PSA 96.49, QED 0.61
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NC2CCCCCC2)ccc1OC
InChIKey: OYPQJHYWTRIGMH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 444.6, ALogP 4.36, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CCCCC1(C)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O
InChIKey: ISHJBUDZMOAMBR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.53, ALogP 1.15, HBA 6, HBD 2, PSA 125.12, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3C)o2)c1
InChIKey: YBQSRYGDAYFXEY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.42, ALogP 4.08, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): COc1cc(N2CCCC2)ccc1[N+](=O)[O-]
InChIKey: KTPYTBWTSLNUGL-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 222.24, ALogP 2.2, HBA 4, HBD 0, PSA 55.61, QED 0.58
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)s1
InChIKey: GJFOFDOUFIECBT-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 493.66, ALogP 3.58, HBA 11, HBD 1, PSA 99, QED 0.29
Compound (SMILES): Cc1ccc(NN=c2c(C)nc3ccccc3[nH]c2=O)cc1
InChIKey: MWJQXHZIUSMPSJ-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 292.34, ALogP 2.47, HBA 4, HBD 2, PSA 70.14, QED 0.71
Compound (SMILES): CNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: SGBPSPBXFTXRCB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 415.52, ALogP 2.78, HBA 4, HBD 2, PSA 95.58, QED 0.78
Compound (SMILES): CC(=O)c1cn(CC(=O)Nc2ccc(C)cc2C)c2ccccc12
InChIKey: AHJRAELVJNWEIP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.39, ALogP 4.1, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): CC(=O)N(C(C)=O)c1ccc2nc(C)nc(O)c2c1
InChIKey: BTZWQQLTLXGSRQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.26, ALogP 1.54, HBA 5, HBD 1, PSA 83.39, QED 0.84
Compound (SMILES): CCNc1nc(NCC)n2c(SC(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3)nnc2n1
InChIKey: BDJZGTZTTCHZIG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 517.45, ALogP 5.16, HBA 9, HBD 3, PSA 109.13, QED 0.26
Compound (SMILES): OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1c[nH]c2ccccc12
InChIKey: TXFLYGDCORIQFX-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 389.42, ALogP 4.04, HBA 3, HBD 2, PSA 42.5, QED 0.71
Compound (SMILES): O=C(O)c1nnsc1-c1ccc(-c2snnc2C(=O)O)cc1
InChIKey: FKLUDLBKVQQJJO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.34, ALogP 2.12, HBA 8, HBD 2, PSA 126.16, QED 0.74
Compound (SMILES): CCCCc1nnc(NC(=O)CSCc2cc(=O)n3cc(C)sc3n2)s1
InChIKey: OKAUHDMDQBODNF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.56, ALogP 3.13, HBA 9, HBD 1, PSA 89.25, QED 0.61
Compound (SMILES): CC1C/C(=C/c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
InChIKey: ZIDKQCBQNLSWTG-RHDGPOJRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.37, ALogP 3.94, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1nc(C)cs1
InChIKey: LLTKNAKTJMDJRK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.43, HBA 5, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCOc1ccc(OCC(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIKey: JKDGINSEVJAANR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.4, ALogP 2.7, HBA 4, HBD 2, PSA 76.24, QED 0.66
Compound (SMILES): Cc1oc(-c2cc(F)ccc2F)nc1CN1CCN(c2ncnc3ccccc23)CC1
InChIKey: BBONECLXRTUPDS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.45, ALogP 4.19, HBA 6, HBD 0, PSA 58.29, QED 0.49
Compound (SMILES): Cc1ccc(C)c(NC(=S)c2ccc3ccccc3n2)c1
InChIKey: WHUGPOPGHHQGRB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.41, ALogP 4.64, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCCn4ccnc4)n(C)c3nc12
InChIKey: RBIMOCNCXCOONR-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 364.41, ALogP 1.51, HBA 7, HBD 1, PSA 86.22, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)N1CCCCCC1
InChIKey: PEZJFHANSDGDMJ-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 416.5, ALogP 3.51, HBA 4, HBD 2, PSA 103.78, QED 0.78
Compound (SMILES): Cc1ccc(C)n1-n1cnc2scc(-c3cccs3)c2c1=O
InChIKey: AYDJVLZUYLWZRX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.43, ALogP 3.92, HBA 6, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1ccc(Cl)cc1-n1ncc2c(NCCC3=CCCCC3)ncnc21
InChIKey: HGFBHXJKTYLXKM-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.88, ALogP 5.08, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](N)c1ccccc1
InChIKey: ZWMWNOXLPBMYMO-DQAOFOOOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.49, ALogP 5.14, HBA 2, HBD 2, PSA 55.12, QED 0.66
Compound (SMILES): COc1cccc2[nH]c(C(=O)NN)c(N)c12
InChIKey: KKEAIGKIYWJFSC-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 220.23, ALogP 0.36, HBA 4, HBD 4, PSA 106.16, QED 0.33
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)O
InChIKey: BFXAECNYFBHUGT-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 298.12, ALogP 3.26, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): CCN(CC)c1nc(-c2nn[nH]n2)nc(N(CC)CC)n1
InChIKey: CZTUKRUNAVJHOD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.36, ALogP 0.74, HBA 8, HBD 1, PSA 99.61, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc3c(=O)c4ccccc4n(C)c3c2)cc1F
InChIKey: QLFVFCNHGQVBEQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4146 nM (pChEMBL 5.380000114440918)
Descriptors: MW 375.4, ALogP 4.67, HBA 4, HBD 0, PSA 48.3, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccc2c(c1)OCCO2
InChIKey: PPXIVDDFKADKJA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 290.71, ALogP 2.76, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CC(C)Sc1cc(N2CCCC2)nc(-c2ccc(F)cc2)n1
InChIKey: HMQNNONMKZWJAI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 10857 nM (pChEMBL 4.960000038146973)
Descriptors: MW 317.43, ALogP 4.38, HBA 4, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1
InChIKey: VEXUWRSKVKVOAF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.41, ALogP 4.18, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CN(c1ncccn1)C2
InChIKey: SKMWUDGKDREALD-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 326.38, ALogP 2.36, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): Cc1ccc(CS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2[N+](=O)[O-])cc1
InChIKey: VRNDKDVKYRWMMH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.55, ALogP 3.23, HBA 7, HBD 0, PSA 113.72, QED 0.39
Compound (SMILES): CCOc1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2c1
InChIKey: QOUDOHCZMZWDMS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 390.49, ALogP 3.42, HBA 6, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSC2=NCCS2)cc1
InChIKey: GZOJRURMNATLEE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.45, ALogP 4.97, HBA 6, HBD 0, PSA 54.26, QED 0.59
Compound (SMILES): COc1ccc(C(O)(C(C)C)C(CN2CCOCC2)c2ccc(Cl)cc2)cc1.Cl
InChIKey: GFPPTXFKZHRNMA-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 19965 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.95, ALogP 4.31, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3ccc(OC)cc3)on2)cc1
InChIKey: PVDPWARBRUSZDY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.36, ALogP 3.29, HBA 5, HBD 1, PSA 73.59, QED 0.75
Compound (SMILES): CSc1nc(N2CCOCC2)nc2ccc(C)cc12
InChIKey: MPKBEPXLWDCNKR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.38, ALogP 2.5, HBA 5, HBD 0, PSA 38.25, QED 0.62
Compound (SMILES): Cc1cc(=O)oc2cc(OC(C)C(=O)Nc3nccs3)ccc12
InChIKey: YZIMHCVKTQWEEE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.37, ALogP 2.96, HBA 6, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C2Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1
InChIKey: TVHXUYTWVFMSJI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.58, ALogP 4.34, HBA 5, HBD 1, PSA 82.61, QED 0.61
Compound (SMILES): COC(=O)C(Cc1ccc(OC(=O)c2ccccc2Cl)cc1)N1Cc2ccccc2C1=O
InChIKey: MOOQXTGFPMWZON-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.89, ALogP 4.3, HBA 5, HBD 0, PSA 72.91, QED 0.41
Compound (SMILES): COc1cccc2cc(C(=O)Nc3ccc(CC(=O)O)cc3)c(=O)oc12
InChIKey: RPDCVRGANPXWOL-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.33, ALogP 2.68, HBA 5, HBD 2, PSA 105.84, QED 0.68
Compound (SMILES): O=c1cc2c(nn1Cc1ccc(Cl)cc1)-c1ccccc1CC2
InChIKey: CSHMWWQNHDCIRA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.8, ALogP 3.71, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1ccc(CNC(=O)/C=C/c2ccc(Br)o2)cc1
InChIKey: MXCPSRWEMZBKLR-VQHVLOKHSA-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 320.19, ALogP 3.68, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): COC(=O)c1nn(-c2ccc(-c3ccccc3)cc2)cc1O
InChIKey: YAARSQMQXJKXBS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.31, ALogP 3.03, HBA 5, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): CCCc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1
InChIKey: VCUPRQDEFIQQFH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.58, ALogP 3.56, HBA 6, HBD 1, PSA 92.26, QED 0.42
Compound (SMILES): CCOc1ccccc1-c1nnc(SCc2ccc(Cl)cc2)o1
InChIKey: DKGBATRJSLQGRM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 346.84, ALogP 5.08, HBA 5, HBD 0, PSA 48.15, QED 0.58
Compound (SMILES): Cc1ccccc1-c1nnn(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1
InChIKey: IEZUHKAIEBVMMI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.95, ALogP 1.84, HBA 7, HBD 0, PSA 101.29, QED 0.58
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccccc1N1CCOCC1
InChIKey: OFUSYHKQYUTAKZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.51, ALogP 3.58, HBA 6, HBD 1, PSA 88.18, QED 0.55
Compound (SMILES): COC(=O)c1c(N=C(S)NN2CCN(C)CC2)sc2c1CCC(C)C2
InChIKey: FPUGRWXWXIKFML-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 382.56, ALogP 2.33, HBA 6, HBD 2, PSA 57.17, QED 0.36
Compound (SMILES): Cc1ccc(N2C(=O)CSC2c2cccs2)cc1
InChIKey: APKXDQPJBFUYRN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.4, ALogP 3.84, HBA 3, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCCCC1
InChIKey: BRNBWWSCBFSXDX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.62, ALogP 4.75, HBA 5, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc4occ(C)c4cc23)cc1
InChIKey: WJCSSTWNVXULIP-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.32, ALogP 4.52, HBA 4, HBD 0, PSA 52.58, QED 0.51
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)c(C#N)c1C
InChIKey: PZLLFLOXLKGFJM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 455.54, ALogP 5.88, HBA 6, HBD 1, PSA 92.08, QED 0.38
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nn1c(C)nc2ccccc2c1=O
InChIKey: JDFGBBCKNXWKMD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.38, ALogP 2.47, HBA 5, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NC3CCCC3)sc2n1
InChIKey: RMWNLJAELRCTTO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 2.13, HBA 5, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1C
InChIKey: KNMSSXNFRRKRDT-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 488.54, ALogP 3.5, HBA 6, HBD 2, PSA 109.86, QED 0.48
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)nc1Sc1c(Cl)cccc1Cl
InChIKey: UQVDPGRUAQZNHV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.29, ALogP 5.17, HBA 6, HBD 0, PSA 64.97, QED 0.54
Compound (SMILES): Cc1nc2ncnn2c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
InChIKey: HGUWAIXVEMNODZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.39, ALogP 3.09, HBA 6, HBD 0, PSA 49.56, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(C3CCCCC3)no2)cc1OC
InChIKey: YQQBKMVXRKMALJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.35, ALogP 3.8, HBA 5, HBD 0, PSA 57.38, QED 0.86
Compound (SMILES): COC(=O)CN1C(=O)C(O)(CC(=O)c2cccc(Br)c2)c2ccccc21
InChIKey: ROYMYDQWQFQIGW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 418.24, ALogP 2.43, HBA 5, HBD 1, PSA 83.91, QED 0.6
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1ccc(C(=O)O)cc1
InChIKey: UYGIOKUGQWIFJU-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  57300 nM (pChEMBL 4.242000102996826)
Descriptors: MW 433.46, ALogP 4.86, HBA 5, HBD 2, PSA 92.18, QED 0.33
Compound (SMILES): CCOC(=O)CNc1c(-c2ccc(OC)cc2)nc2ccc(Cl)cn12
InChIKey: TXBWIYLQVIQBKX-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 359.81, ALogP 3.64, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.c1ccc(COc2ccc(OCCCCN3CCCCC3)cc2)cc1
InChIKey: QVTSGGJRYJDNTI-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 339.48, ALogP 4.91, HBA 3, HBD 0, PSA 21.7, QED 0.61
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(-c3ccccc3)o2)SC1=S
InChIKey: IBEHYIFSXLGAMD-UKTHLTGXSA-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 301.39, ALogP 3.78, HBA 4, HBD 0, PSA 33.45, QED 0.62