lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)NCC1COc2ccccc2O1
InChIKey: WFBXHBNMBUQMGK-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 381.48, ALogP 1.76, HBA 5, HBD 1, PSA 54.04, QED 0.83
Compound (SMILES): CCc1ccc(NC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc1
InChIKey: SYGCVDQWLDQEEK-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 3.04, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COc1ccccc1F
InChIKey: MUVSVWQOUGUDBC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 283.3, ALogP 3.88, HBA 2, HBD 1, PSA 42.09, QED 0.74
Compound (SMILES): COc1cccc(Oc2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C)c1
InChIKey: RONXSPBJAXOPAE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.86, ALogP 2.94, HBA 8, HBD 0, PSA 80.28, QED 0.49
Compound (SMILES): CN(C)CC(C)(C)CN=C(S)NCc1ccc2c(c1)OCO2
InChIKey: IEBSMYXHBGUZAM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.46, ALogP 2.38, HBA 4, HBD 2, PSA 46.09, QED 0.48
Compound (SMILES): Cc1ccc(CN2CCS(=O)(=O)CC2)o1
InChIKey: QPGOZGJABIEIRT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.3, ALogP 0.82, HBA 4, HBD 0, PSA 50.52, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)N=C(Nc3cccc(C)c3)N2)cc1
InChIKey: RWZFDFGDZXPTLO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.4, ALogP 2.6, HBA 4, HBD 3, PSA 82.59, QED 0.8
Compound (SMILES): Cl.OC(CN1C2=NCCCN2c2ccccc21)c1ccc(Cl)cc1
InChIKey: KDTBTFXPANMCOT-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 327.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.07, QED 0.94
Compound (SMILES): Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: CJXAEXPPLWQRFR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)[nH]n2)cc1
InChIKey: APDFJFYLDIALBR-ZVHZXABRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.47, ALogP 3.95, HBA 5, HBD 2, PSA 87.96, QED 0.39
Compound (SMILES): C=CCn1c(-c2ccc(OC)cc2)nc2ccccc21
InChIKey: CPUJXJFFACUBOF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.33, ALogP 3.9, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): CCOC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIKey: IDNSKXPYNQBCAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.33, ALogP 3.11, HBA 5, HBD 0, PSA 57.01, QED 0.69
Compound (SMILES): Cc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4ccccc4)n3C)s2)no1
InChIKey: JTBGNFXVJLEFFC-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 426.53, ALogP 3.94, HBA 9, HBD 1, PSA 98.73, QED 0.47
Compound (SMILES): COc1cccc(-c2oc3ccc(C)cc3c(=O)c2O)c1
InChIKey: DDDHFWGHXNWQJI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CCCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: NULFGCQPRNHAOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data. (Class of assay: confirmatory) [Related pubchem assays: 2162 (confirmatory and SAR 12hLO data), 1452 (primary qHTS assay for 12hLO), 2163, 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.8, ALogP 4.19, HBA 4, HBD 2, PSA 75.36, QED 0.73
Compound (SMILES): CCNc1ncc2ncc(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: HIOCNAKHYXJDED-SECBINFHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.31, ALogP 0.8, HBA 7, HBD 1, PSA 81.93, QED 0.89
Compound (SMILES): CCC(CC)C(=O)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
InChIKey: NFSXICQPGAQLGF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 391.56, ALogP 4.39, HBA 5, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): NC(S)=NN=C1c2cc(OCCN3CCOCC3)ccc2-c2ccc(OCCN3CCOCC3)cc21
InChIKey: VWTYTVOZWMPXBO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 511.65, ALogP 2.09, HBA 8, HBD 2, PSA 94.14, QED 0.2
Compound (SMILES): Cc1ccc(C)c(N2N=C(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CCC2=O)c1
InChIKey: BYSXQKKEFJJGGN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 516.6, ALogP 2.96, HBA 7, HBD 2, PSA 133.86, QED 0.5
Compound (SMILES): COc1cc(N(O)O)ccc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: PGAIHXZMLXRAOT-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.38, ALogP 2.63, HBA 7, HBD 3, PSA 111.99, QED 0.6
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1
InChIKey: ISAAEPNCJSJWPZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487, ALogP 2.74, HBA 7, HBD 1, PSA 126.4, QED 0.62
Compound (SMILES): CCN(CC)COC(=S)S
InChIKey: XXQWUWIGVKAKKY-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 179.31, ALogP 1.52, HBA 3, HBD 1, PSA 12.47, QED 0.4
Compound (SMILES): COc1cc(/C=C2\SC(N(C)c3ccc(O)cc3)=NC2=O)ccc1OCC(=O)O
InChIKey: CRLDQDHNCBSYMG-YVLHZVERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.44, ALogP 2.97, HBA 7, HBD 2, PSA 108.66, QED 0.69
Compound (SMILES): CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccccc3)o2)cc1)C(=O)O
InChIKey: BAJRVUMSSSOQJG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.44, ALogP 4.16, HBA 4, HBD 2, PSA 88.77, QED 0.6
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: REUMRHNMZVZSCP-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 421.95, ALogP 2.35, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CSC(N)=O
InChIKey: SGFZRDOBSWVQBU-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 258.73, ALogP 2.4, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): Cn1ncc(Cl)c1C(=O)NCc1cc(C(C)(C)C)[nH]n1
InChIKey: BOXYKLDRRDLVPD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.77, ALogP 2.02, HBA 4, HBD 2, PSA 75.6, QED 0.91
Compound (SMILES): Cc1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1
InChIKey: AKWKXFMCOJEAHL-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 291.29, ALogP 3.36, HBA 6, HBD 0, PSA 99.17, QED 0.63
Compound (SMILES): CC(CCC(=O)Nc1nncs1)C(=O)O
InChIKey: WFQWOEQIDCFCFG-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 229.26, ALogP 0.98, HBA 5, HBD 2, PSA 92.18, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C1CCN(c2cnccn2)CC1
InChIKey: ZIWWZCDGDKCAFQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.24, ALogP 3.09, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(Cc4cccnc4)CC3)n2)cc1
InChIKey: GESYMTNOJWEPPG-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 338.39, ALogP 3.65, HBA 5, HBD 0, PSA 55.05, QED 0.73
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIKey: IOPUFELJULDOMM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 405.86, ALogP 3.09, HBA 3, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): Cc1n[nH]c(SCC(=O)c2ccccc2)n1
InChIKey: HPZJBUNBFWPSEH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.3, ALogP 2.09, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): COc1ccc(C2=C(Nc3ccccc3)c3ccccc3C2=O)cc1
InChIKey: KPWJINFASVEJHI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 327.38, ALogP 4.87, HBA 3, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: VFUDNNRBROWFRV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.52, ALogP 4.98, HBA 4, HBD 1, PSA 78.95, QED 0.44
Compound (SMILES): COc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccccc5C)CC4)nnc(C)c3c2C)cc1
InChIKey: WMKRAHFYBKHHRF-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 2011 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.6, ALogP 4.28, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): COc1ccc(Nc2nccc(-c3cccc(N)c3)n2)cc1
InChIKey: UYPUJNKDIZFXSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 80700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 292.34, ALogP 3.48, HBA 5, HBD 2, PSA 73.06, QED 0.72
Compound (SMILES): Cc1ccccc1CS(=O)(=O)c1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1
InChIKey: YHEGOWAWRJPXJC-INIZCTEOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 585, 584 ]
Measurement: Potency = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 423.54, ALogP 3.96, HBA 7, HBD 1, PSA 111.39, QED 0.72
Compound (SMILES): O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1cccs1
InChIKey: MMBGMSZGMHEOIQ-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 388.88, ALogP 4, HBA 6, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1.Cl
InChIKey: OTAUBGBJDCIQBO-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.01, ALogP 4.3, HBA 5, HBD 2, PSA 90.65, QED 0.4
Compound (SMILES): Cn1c(N=Nc2ccccc2)nc2ccccc21
InChIKey: INKMRFJWZYZHIL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 236.28, ALogP 3.99, HBA 4, HBD 0, PSA 42.54, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ccccc12)c1cccs1
InChIKey: PGMYLDPZRWWFCZ-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 305.38, ALogP 3.41, HBA 4, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CCn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21
InChIKey: FIUNXRLMZHVJPJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 252.66, ALogP 2.58, HBA 4, HBD 0, PSA 65.14, QED 0.61
Compound (SMILES): CCN(C(=O)c1ccco1)c1nnc(-c2ccc(OC)cc2)s1
InChIKey: NSNDRLGIYQTBNK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.38, ALogP 3.47, HBA 6, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): O=C(Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21)Nc1ccccc1
InChIKey: BVZSPCSHPWPXPV-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.42, ALogP 4.62, HBA 6, HBD 3, PSA 116.28, QED 0.41
Compound (SMILES): O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1cccc(Cl)c1
InChIKey: KERYBVXPXPANOI-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 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 332.71, ALogP 3.14, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): c1ccc(OCCSc2nnc3sc4ccccc4n23)cc1
InChIKey: GIHHSIWXIBJGDM-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 327.43, ALogP 4.12, HBA 6, HBD 0, PSA 39.42, QED 0.41
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1O
InChIKey: BWCLPNGLALERQB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.31, ALogP 3.68, HBA 4, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): CCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1
InChIKey: QMHJMPXIEJHINY-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.42, ALogP 2.24, HBA 7, HBD 0, PSA 74.3, QED 0.65
Compound (SMILES): O=c1c(Cl)c(NCCCO)cnn1-c1nc2ccccc2[nH]1
InChIKey: ZSWZCUMPNINDEZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.75, ALogP 1.56, HBA 6, HBD 3, PSA 95.83, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1=COCCO1
InChIKey: ZNGPOOQENQJNDX-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 262.29, ALogP 2.12, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): COc1cc(/C=C(/C(=O)c2cccs2)c2nc3ccccc3[nH]2)cc(OC)c1O
InChIKey: MRJPNJSUWJVJEX-UVTDQMKNSA-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 406.46, ALogP 4.77, HBA 6, HBD 2, PSA 84.44, QED 0.36
Compound (SMILES): CCOC(=O)c1c(C)n(C(=O)c2ccco2)c(=O)n1C(=O)c1ccco1
InChIKey: HAPFPNSMGAADOQ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  8283.93 nM (pChEMBL 5.081999778747559)
Descriptors: MW 358.31, ALogP 1.7, HBA 9, HBD 0, PSA 113.65, QED 0.65
Compound (SMILES): O=C(NC1=C(Nc2ccc(F)cc2)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1
InChIKey: FCYBOLGARAQDRF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 13580 nM (pChEMBL 4.869999885559082)
Descriptors: MW 420.83, ALogP 4.61, HBA 4, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): O=C(O)C1CSC(c2ccco2)N1
InChIKey: VYGBVPOHBURDGB-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  70620 nM (pChEMBL 4.151000022888184)
Descriptors: MW 199.23, ALogP 1.07, HBA 4, HBD 2, PSA 62.47, QED 0.75
Compound (SMILES): Cc1ccccc1-n1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: SCYIDUQOZZGSIB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.33, ALogP 2.18, HBA 6, HBD 0, PSA 80.16, QED 0.5
Compound (SMILES): CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1
InChIKey: YARXQDMQMCNVMB-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.45, ALogP 3.71, HBA 7, HBD 0, PSA 61.53, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1C
InChIKey: NONUKFOJUHFZAO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.54, ALogP 4.45, HBA 5, HBD 3, PSA 103.7, QED 0.39
Compound (SMILES): CN(C)c1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1
InChIKey: BRRCHWQDGDENCF-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.39, ALogP 2.47, HBA 4, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): Cc1cc(-c2ccccc2)nc2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)nn12
InChIKey: VUXAVTYNBSRLAE-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 18820 nM (pChEMBL 4.71999979019165)
Descriptors: MW 432.53, ALogP 5.55, HBA 4, HBD 0, PSA 50.5, QED 0.35
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)c1
InChIKey: LBGCQVXSEQJDOV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.51, ALogP 4.14, HBA 5, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): CCOc1ccc(N2CSC3=C(C#N)C(c4ccco4)CC(=O)N3C2)cc1
InChIKey: NPPGCKAKGQTIMX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.46, ALogP 3.9, HBA 6, HBD 0, PSA 69.71, QED 0.8
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: AZSPGBSZEXCRDJ-INCRNZDESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.36, ALogP 4.17, HBA 5, HBD 0, PSA 88.95, QED 0.47
Compound (SMILES): c1cc(Nc2cccc3nccnc23)c2nccnc2c1
InChIKey: MKQHDMUULHTBSD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.3, ALogP 3.32, HBA 5, HBD 1, PSA 63.59, QED 0.61
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1
InChIKey: ULCSNUROIAXSPI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.84, ALogP 3.17, HBA 6, HBD 1, PSA 71.75, QED 0.77
Compound (SMILES): Cc1ccc(NN2C(=O)C=C(c3ccccc3)C2=O)cc1
InChIKey: WAJHSSMCJJXXER-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.31, ALogP 2.77, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCCCO2)c1ccccc1O
InChIKey: CZBXCNIZJYDXHG-SOFGYWHQSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 296.32, ALogP 3.45, HBA 4, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)c2ccoc2C)cc1
InChIKey: KXUCLYHTALQXGI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 4181 nM (pChEMBL 5.380000114440918)
Descriptors: MW 287.32, ALogP 3.41, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): Cc1cc2n(c1)CCn1c(C)ccc1-2
InChIKey: QLIHBRGJBGRMPH-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 186.26, ALogP 2.59, HBA 2, HBD 0, PSA 9.86, QED 0.6
Compound (SMILES): CCCN(CCC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: FHVWFSSNSXOXNC-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.51, ALogP 2.88, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): COc1cc(Sc2ccc(C)cc2)c(OC)cc1N.Cl
InChIKey: PNHMLWOAHKYTNQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.37, ALogP 3.75, HBA 4, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: PHGYBCZBJXLDND-ZHACJKMWSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.44, ALogP 4.61, HBA 5, HBD 2, PSA 80.3, QED 0.39
Compound (SMILES): CSc1nc(NCCOCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIKey: GKZXTQKXPBQGQS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.57, ALogP 4.13, HBA 9, HBD 2, PSA 93.3, QED 0.24
Compound (SMILES): Fc1ccc(/C=C\c2[nH]ccc3c4ccccc4nc2-3)cc1
InChIKey: POLPVUKHHMPOEY-YFHOEESVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.33, ALogP 4.98, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(c2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1
InChIKey: AUAFVGXISBLFSK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.33, ALogP 3.03, HBA 6, HBD 0, PSA 71.7, QED 0.83
Compound (SMILES): Cl.Oc1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1O
InChIKey: UBJSGMXYKDIPSE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 334.4, ALogP 5.12, HBA 5, HBD 3, PSA 65.38, QED 0.46
Compound (SMILES): O=C1CC(N(CCc2ccccc2)C(=S)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIKey: NEEBMKDOWDJSIQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 508.44, ALogP 5.02, HBA 3, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): COc1ccc(OCC(O)CNc2ccc(Br)cc2)cc1
InChIKey: XWQIXJKJALVGEG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.23, ALogP 3.31, HBA 4, HBD 2, PSA 50.72, QED 0.8
Compound (SMILES): CC(=O)N1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)c2ccccc21
InChIKey: AHHKXDMBYGANLC-NXVVXOECSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 439.47, ALogP 2.2, HBA 7, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): COC(=O)Nc1nnc(-c2ccccc2Cl)s1
InChIKey: CLPZQGXGPKJOMN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.71, ALogP 3.04, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): Nc1nc(-c2sc3nc4c(cc3c2N)CCCC4)nc(N2CCOCC2)n1
InChIKey: BONGLMPHHVQSIR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 797.09 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.48, ALogP 2.03, HBA 9, HBD 2, PSA 116.07, QED 0.69
Compound (SMILES): CN1C=C/C(=C/c2ccc3ccccc3[n+]2C)c2ccccc21.[I-]
InChIKey: IOEHCJUIQJJNHF-UHFFFAOYSA-M
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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 299.4, ALogP 4.17, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): CCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1
InChIKey: JJIZGFRMYDAVKA-YRNVUSSQSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 267.33, ALogP 3.8, HBA 2, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1ccccn1
InChIKey: XWDWGHIUUHWGCH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.44, ALogP 2.34, HBA 6, HBD 1, PSA 63.15, QED 0.73
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(OC(F)F)c(Cl)c1
InChIKey: BMQFHNRBXLDKPP-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 357.7, ALogP 4.49, HBA 4, HBD 2, PSA 93.5, QED 0.61
Compound (SMILES): COc1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)COc3ccccc32)cc1OC
InChIKey: CKUQSDRZKMUIRQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Agonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2284, AID2285, AID2343, AID2344, AID2348, AID2352, AID2356, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: EC50 = 11544.1 nM (pChEMBL 4.940000057220459)
Descriptors: MW 440.5, ALogP 2.64, HBA 6, HBD 0, PSA 77.54, QED 0.63
Compound (SMILES): N#Cc1c(NC(=O)Cn2c(=O)oc3ccccc32)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: RWKGLAAFPMCMRK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.44, ALogP 5.03, HBA 6, HBD 1, PSA 101.17, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: ASPBUUVBTWTTAK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 463.6, ALogP 3.43, HBA 4, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): O=C1C2=C(N=C(S)NC2c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: DDYQKZUSGWNVSC-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5922 nM (pChEMBL 5.230000019073486)
Descriptors: MW 515.85, ALogP 6.12, HBA 4, HBD 3, PSA 56.73, QED 0.37
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nc3)[nH]c2cc1C
InChIKey: XRDOQFVKEXQRKF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 475.57, ALogP 3.91, HBA 6, HBD 1, PSA 95.33, QED 0.44
Compound (SMILES): CC(C)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: AWMXVXSTGPACIP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 251.33, ALogP 2.63, HBA 4, HBD 1, PSA 36.75, QED 0.88