lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)NCc1ccc2c(c1)OCO2
InChIKey: OHSOARUQCSXVOH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 436.49, ALogP 3.89, HBA 6, HBD 1, PSA 81.01, QED 0.65
Compound (SMILES): COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O
InChIKey: IHBYEWXAIRYQSC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 466.54, ALogP 1.96, HBA 7, HBD 2, PSA 111.43, QED 0.44
Compound (SMILES): O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCCc2ccccc21
InChIKey: MPOFHNPLTNLFTC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.44, ALogP 5.07, HBA 5, HBD 0, PSA 50.5, QED 0.45
Compound (SMILES): Cc1ccc(CCNC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)cc1
InChIKey: NMTHQBBNXYCAFN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 363.48, ALogP 4.9, HBA 3, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nn2)nc1
InChIKey: JFBIRMIEJBPDTQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  12555 nM (pChEMBL 4.901000022888184)
Descriptors: MW 236.24, ALogP 1.39, HBA 6, HBD 0, PSA 77.34, QED 0.67
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)Nc3ccccc3-c3ccccc3)n2)c(-n2cnnn2)c1
InChIKey: VMCVSHUINMTREG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.47, ALogP 2.93, HBA 9, HBD 1, PSA 116.3, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIKey: RVYLQKCNHZSOLU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.42, ALogP 3.27, HBA 5, HBD 0, PSA 75.81, QED 0.61
Compound (SMILES): CCCCN(C)CCCNC(=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2
InChIKey: FWPIJAKCXWYLJB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 420.58, ALogP 2.24, HBA 6, HBD 2, PSA 73.91, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(OCc2c(F)cccc2Cl)c1
InChIKey: LPJSCNGPVFKCPC-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 293.73, ALogP 4.02, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N2CCc3ccccc32)cc1
InChIKey: TYDXTZOUGWPWNR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 350.46, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: YNGIGKPRMXIZGU-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 387.87, ALogP 4.92, HBA 3, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Fc1ccc(NC(S)=NCc2ccccc2Cl)cc1
InChIKey: HQARCOHKWYFFES-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.78, ALogP 4.38, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)cc1C
InChIKey: FWYHHPLEYKOVAY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 390.49, ALogP 3.39, HBA 6, HBD 3, PSA 107.97, QED 0.58
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1
InChIKey: MVINFUBYYASVOP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.54, ALogP 1.94, HBA 6, HBD 1, PSA 102.01, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc2c(c1)OCO2
InChIKey: HSTNANLRALLYJP-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 270.29, ALogP 3.37, HBA 3, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): Cc1ccccc1Oc1ccc(-c2nc(N)nc(N)n2)cc1
InChIKey: BPRRZEZHYSNLQP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.33, ALogP 2.8, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): CCOC(=O)OCC1OC(c2cc(C)cc(C)c2)C=CC1OC(=O)OCC
InChIKey: MTNRXWGXIGXDEC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.42, ALogP 4.01, HBA 7, HBD 0, PSA 80.29, QED 0.55
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Cn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIKey: PBTWKSYBRUAMHQ-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 444.99, ALogP 4.6, HBA 6, HBD 1, PSA 76.88, QED 0.64
Compound (SMILES): O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1
InChIKey: JALSWMOMPNKHAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 522.65, ALogP 3.85, HBA 5, HBD 0, PSA 64.17, QED 0.44
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)c1
InChIKey: XTENZWZDTHEQSI-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 394.38, ALogP 4.11, HBA 6, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)nc1
InChIKey: FZGWCUSFTXSEGL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.16, ALogP 4.34, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)c1ccc(F)cc1
InChIKey: KDIMROYECXNTJM-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.35, ALogP 5.81, HBA 5, HBD 0, PSA 47.78, QED 0.26
Compound (SMILES): O=C(c1ccco1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccccc1
InChIKey: XJDNNWVQHHYRHL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 378.82, ALogP 4.49, HBA 6, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1C
InChIKey: YRQJWUOJVVUYMP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.46, ALogP 3.63, HBA 4, HBD 2, PSA 88.41, QED 0.68
Compound (SMILES): Cl.OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccc2F)CC1
InChIKey: NHWQKNFFBGFTNU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.47, ALogP 2.17, HBA 6, HBD 1, PSA 54.4, QED 0.77
Compound (SMILES): Cc1[nH]c2ccccc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: JUCVXJCJKICIPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 2.47, HBA 4, HBD 2, PSA 81.58, QED 0.74
Compound (SMILES): COC(=O)c1ccc(Cn2nc(-c3ccc(C)c(C)c3)ccc2=O)cc1
InChIKey: KINBGYLVYJZWCZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.4, ALogP 3.36, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)c2nnc(Cc3ccc(Cl)cc3)o2)cc1OC
InChIKey: VBQVLRLRHKLATI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 1, PSA 86.48, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2cccnc2)cc1
InChIKey: DREYRWDAGXDFEW-UNOMPAQXSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.4, ALogP 3.07, HBA 4, HBD 2, PSA 84.23, QED 0.66
Compound (SMILES): COc1cccc(COc2ccccc2C2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccncc2)c1
InChIKey: QAQDLTKMNBRVDD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 559.42, ALogP 5.34, HBA 6, HBD 2, PSA 92.79, QED 0.32
Compound (SMILES): COc1ccc(CCC(=O)NCCc2cn3c(C)csc3n2)cc1
InChIKey: MNLVSRGNXRZDSL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.45, ALogP 3, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): CCC(c1nnnn1C1CCCC1)N1CCN(Cc2ccccc2)CC1.Cl
InChIKey: XJHKJXBXYWQRSD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.5, ALogP 3.06, HBA 6, HBD 0, PSA 50.08, QED 0.8
Compound (SMILES): CCC(=O)c1ccc(OCc2ccc(C(=O)OC)cc2)cc1
InChIKey: GZXGEVPIMJVUOJ-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 298.34, ALogP 3.64, HBA 4, HBD 0, PSA 52.6, QED 0.6
Compound (SMILES): Oc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: JJQKBCIECKEMBR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 308.38, ALogP 2.59, HBA 4, HBD 2, PSA 55.39, QED 0.78
Compound (SMILES): Cc1cc(NC2CCCCC2)nc2ccccc12
InChIKey: WGNXEDUAEMATKI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.35, ALogP 4.29, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1
InChIKey: SPUVKXWSUFVBIM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.89, ALogP 6.07, HBA 4, HBD 1, PSA 59.06, QED 0.42
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCSC1c1ccco1
InChIKey: JSEYCEVEHYEHRS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.36, ALogP 3.27, HBA 5, HBD 0, PSA 63.66, QED 0.68
Compound (SMILES): CCNC(=O)CCSc1nc2cc(Cl)ccc2o1
InChIKey: GVNSPCFIUMYUGE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.77, ALogP 3.1, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): CCN=C(S)N(Cc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: RQNOMOCBZIQAHH-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 352.46, ALogP 3.64, HBA 4, HBD 2, PSA 61.61, QED 0.42
Compound (SMILES): Cc1nnc(N2CCN(c3ccc(Cl)cc3)CC2)c2c1nnn2Cc1ccc(F)cc1
InChIKey: SAWNIWONJYWWAU-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.91, ALogP 3.7, HBA 7, HBD 0, PSA 62.97, QED 0.48
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)c1[nH]nc2ccccc12
InChIKey: CEGRKHHLJQTALW-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 339.35, ALogP 2.04, HBA 5, HBD 2, PSA 93.31, QED 0.67
Compound (SMILES): CCN1C(=O)CC(N2CCC(Nc3ccc(OC)cc3)CC2)C1=O
InChIKey: KYLFGXGEXMUKIR-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  57680 nM (pChEMBL 4.238999843597412)
Descriptors: MW 331.42, ALogP 1.72, HBA 5, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)cs1)c1ccc(F)cc1
InChIKey: OSIXPKNHIKVRFE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.36, ALogP 3.71, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): COc1cccc(-c2nc3ccc(C(=O)NC(C)Cc4cccnc4)cc3o2)c1
InChIKey: CMTLJEZNWRFSIW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.44, ALogP 4.26, HBA 5, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): CCc1cccc(NC(=O)Cn2c(=O)n(CCc3ccc(OC)c(OC)c3)c(=O)c3ccccc32)c1
InChIKey: JWMXYOYUYAICLB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 487.56, ALogP 3.62, HBA 7, HBD 1, PSA 91.56, QED 0.39
Compound (SMILES): Cn1nnnc1SCCNCc1ccc(OCc2ccccc2Cl)cc1
InChIKey: PZAROBHIXXAXDU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.91, ALogP 3.32, HBA 7, HBD 1, PSA 64.86, QED 0.45
Compound (SMILES): CCc1ccccc1N=C(S)NN
InChIKey: CVYAVYZOGZJQHT-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 195.29, ALogP 1.63, HBA 2, HBD 3, PSA 50.41, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)C2CCCC2)cc1
InChIKey: FDRSAIQABKIHNT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.56, ALogP 1.34, HBA 5, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): Cc1nc2n(n1)C(c1ccccc1)C1=C(O)CC(c3ccco3)CC1=N2
InChIKey: XQGMEKZBGZRBBF-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 346.39, ALogP 4.24, HBA 6, HBD 1, PSA 76.44, QED 0.75
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc2c(c1)OCO2
InChIKey: HEAZTGTZRMEDBI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.4, ALogP 3.98, HBA 5, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): Fc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccccc2)cc1
InChIKey: FUISXRFBUPWFRQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.55, ALogP 5.42, HBA 8, HBD 1, PSA 81.66, QED 0.29
Compound (SMILES): COc1ccccc1NC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: BTDJRGOMCSJJJI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.42, ALogP 4.5, HBA 2, HBD 2, PSA 57.36, QED 0.73
Compound (SMILES): COc1cc2c(=O)n(Cc3ccccc3Cl)c(=O)n(CC(=O)Nc3ccc(C)c(C)c3)c2cc1OC
InChIKey: GTHDLYXQECBXIV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 507.97, ALogP 4.14, HBA 7, HBD 1, PSA 91.56, QED 0.41
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIKey: KYQNBWRUUUOAIA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.45, ALogP 5.64, HBA 3, HBD 0, PSA 36.44, QED 0.53
Compound (SMILES): CCC1C(=O)NCCN1Cc1nc(-c2ccc(C)s2)oc1C
InChIKey: HJKCPMKJPILODA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.43, ALogP 2.73, HBA 5, HBD 1, PSA 58.37, QED 0.94
Compound (SMILES): CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(F)cc3)c2=O)OCCO4)cc1
InChIKey: KUZHQIHAHWTXHJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.53, ALogP 4.73, HBA 6, HBD 2, PSA 81.59, QED 0.39
Compound (SMILES): CCN1C(NCCOC)=N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C
InChIKey: FTIJQUXPLMYHEU-INIZCTEOSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.41, ALogP 3.12, HBA 6, HBD 1, PSA 63.16, QED 0.59
Compound (SMILES): COc1ccc2nc(O)c(CN(C3CCCCC3)C(c3nnnn3Cc3ccco3)C(C)C)cc2c1
InChIKey: FFZZWNULPJNLBS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.61, ALogP 5.11, HBA 9, HBD 1, PSA 102.33, QED 0.35
Compound (SMILES): O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: SXEBXUSHYQFNOY-FLGOTCTISA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 438.53, ALogP 4.17, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): Cc1c(NC(=O)c2ccc(Cl)nc2)cccc1-c1nc2cccnc2s1
InChIKey: XFHASOYRGFKLDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.86, ALogP 4.97, HBA 5, HBD 1, PSA 67.77, QED 0.51
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1
InChIKey: PXZLHFMUVYXJIS-ZHACJKMWSA-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 = 4213 nM (pChEMBL 5.380000114440918)
Descriptors: MW 379.37, ALogP 2.94, HBA 7, HBD 1, PSA 103.55, QED 0.5
Compound (SMILES): COCCNCCCCOc1ccc(Br)cc1C.O=C(O)C(=O)O
InChIKey: KJWKEPCLGZOZGF-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 316.24, ALogP 3.15, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(O)c(OC)c1
InChIKey: PANUOKCCKZTFTP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.34, ALogP 2.05, HBA 7, HBD 2, PSA 114.8, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ncccc23)cc1
InChIKey: VNDZMSRQSGKBEY-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2093 nM (pChEMBL 5.679999828338623)
Descriptors: MW 348.81, ALogP 3.7, HBA 4, HBD 2, PSA 79.29, QED 0.71
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C)c1C
InChIKey: DQDWXSMPBSHIDF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.21, ALogP 3.76, HBA 5, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): COC(=O)c1ccc(Sc2ccc(F)cc2)c(N)c1
InChIKey: CSPSIXJFRVUISS-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 277.32, ALogP 3.35, HBA 4, HBD 1, PSA 52.32, QED 0.69
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: TVTTUIXLOHKOCR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.59, ALogP 3.96, HBA 7, HBD 0, PSA 50.08, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3)c2N)cc1Cl
InChIKey: LERMDBSLONGNIU-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 414.85, ALogP 2.09, HBA 7, HBD 3, PSA 124.16, QED 0.54
Compound (SMILES): CC1CC2(C)C3=C(CCCC3)CC[N+]2(C)C1.[I-]
InChIKey: CVVYCXXTVQIBBS-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 220.38, ALogP 3.51, HBA 0, HBD 0, PSA 0, QED 0.43
Compound (SMILES): COc1cc2oc(=O)cc(-c3ccc(-c4ccc(C)cc4)cc3)c2c(OC)c1OC
InChIKey: GAUDGAGNQFFNCB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.45, ALogP 5.46, HBA 5, HBD 0, PSA 57.9, QED 0.41
Compound (SMILES): Clc1ccc(C2=NN=C(NCc3ccccc3)SC2)cc1
InChIKey: CJGBRXOTEVOKSG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.83, ALogP 3.94, HBA 4, HBD 1, PSA 36.75, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)N3CCCc4ccccc43)CC2)cc1
InChIKey: KRQIHWBGPUIWED-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 427.57, ALogP 2.67, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(N(CC)CC)cc3C)ccc21
InChIKey: KTXBWKCTNNCWOG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.54, ALogP 3.11, HBA 8, HBD 1, PSA 110.85, QED 0.49
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COC(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: RAJVKJIQBKUTFF-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 8556.85 nM (pChEMBL 5.070000171661377)
Descriptors: MW 377.4, ALogP 1.86, HBA 7, HBD 0, PSA 90.21, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(C(=O)N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: DMXRGUZEASKPKY-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 465.56, ALogP 5.14, HBA 5, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): Fc1ccc(Nc2c(-c3ccco3)nc3ccccn23)cc1
InChIKey: XPIKBTUVNZPCKX-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 293.3, ALogP 4.48, HBA 4, HBD 1, PSA 42.47, QED 0.61
Compound (SMILES): COc1cccc(C2(C)NC(=O)N(CC(=O)c3cc(C)n(Cc4ccccc4)c3C)C2=O)c1
InChIKey: ZHJGJJBZUIKLDX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 445.52, ALogP 3.81, HBA 5, HBD 1, PSA 80.64, QED 0.44
Compound (SMILES): COc1cc(OC)c(C2=NOC(C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)cc1Cl
InChIKey: WKWIDBVLEDJQEM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.88, ALogP 2.43, HBA 7, HBD 0, PSA 93.81, QED 0.7
Compound (SMILES): CCN1C(=O)C(O)(CC(=O)c2cc(C)ccc2C)c2ccccc21
InChIKey: FBJKZJDBOXTKKM-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 323.39, ALogP 3.13, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): COc1cc2[nH]c(=O)n(CCC(=O)NCc3cccnc3)c(=O)c2cc1OC
InChIKey: XCTKPJGWGNXGCU-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 384.39, ALogP 0.81, HBA 7, HBD 2, PSA 115.31, QED 0.62
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCc1ccc(F)cc1
InChIKey: IXSYHUXKCSQCHL-RMKNXTFCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.32, ALogP 3.11, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C/c1cccs1
InChIKey: IJDVDZUKMOBGCV-FMIVXFBMSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.38, ALogP 3.83, HBA 4, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3CCN(C)CC3)cc12.Cl
InChIKey: SERXBBLQQLJMNW-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  38870 nM (pChEMBL 4.409999847412109)
Descriptors: MW 389.5, ALogP 1.65, HBA 7, HBD 1, PSA 67.17, QED 0.73
Compound (SMILES): COc1ccc2c(Sc3ccccc3)c(C(=O)N3CCC(C)CC3)[nH]c2c1
InChIKey: WDXUKDZHDWWDBS-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 380.51, ALogP 5.2, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): COc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc(OC)c1OC
InChIKey: HACLGAXVNPAGBB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.48, ALogP 3.29, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): O=C(Oc1cccc(-n2cnnn2)c1)c1ccco1
InChIKey: UPEYSALMABSIQR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 256.22, ALogP 1.47, HBA 7, HBD 0, PSA 83.04, QED 0.52
Compound (SMILES): CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccccc3)c(N)c2c1-c1ccc(OC)cc1
InChIKey: IANMKPUSRJIMDJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.54, ALogP 5.29, HBA 7, HBD 2, PSA 103.54, QED 0.38
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc2cccnc12
InChIKey: WQSADUSZBIAOFM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.31, ALogP 3.5, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21
InChIKey: OHQRAXMEDMRNIP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 469.49, ALogP 2.96, HBA 5, HBD 0, PSA 70.16, QED 0.69
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIKey: SNPPCSIYVHPCCW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.83, ALogP 3.15, HBA 6, HBD 1, PSA 108.93, QED 0.6
Compound (SMILES): COc1ccc(CN(CCC#N)C(=S)NC(=O)c2ccccc2)cc1
InChIKey: VLJDUYMLWQZMGR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.45, ALogP 3.13, HBA 4, HBD 1, PSA 65.36, QED 0.81