lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)/C=C/c1cccs1
InChIKey: MIMKBKGPDPZVSW-MDZDMXLPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.5, ALogP 3.06, HBA 6, HBD 3, PSA 96.26, QED 0.35
Compound (SMILES): O=C(CN1CCN(c2ncccn2)CC1)N1CCCC1.O=C(O)C(=O)O
InChIKey: MCQQPLJAWFHJNX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.36, ALogP 0.22, HBA 5, HBD 0, PSA 52.57, QED 0.79
Compound (SMILES): COc1ccc(Cn2c(SCC#N)nc3ccc(N4CCOCC4)cc3c2=O)cc1
InChIKey: IFWHWGVQKRLACE-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.51, ALogP 2.91, HBA 8, HBD 0, PSA 80.38, QED 0.45
Compound (SMILES): CNc1ncncc1-c1c(C)noc1C
InChIKey: LYBLMMLQMQOZNN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 204.23, ALogP 1.79, HBA 5, HBD 1, PSA 63.84, QED 0.81
Compound (SMILES): CCOC(=O)c1ccc(CSc2nnc(N)s2)cc1
InChIKey: YHOZDUYHFDONGD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.39, ALogP 2.59, HBA 7, HBD 1, PSA 78.1, QED 0.67
Compound (SMILES): O=C(c1ccc(COc2ccc(Br)cc2)o1)N1N=C(C(F)F)CC1(O)C(F)F
InChIKey: QDVNZAVAXSQBKM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.2, ALogP 4.04, HBA 5, HBD 1, PSA 75.27, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNS(=O)(=O)c2cccs2)CC1
InChIKey: NZFAGKXXWLWLKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.45, ALogP 0.33, HBA 6, HBD 1, PSA 96.02, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(-c2nn[nH]n2)c1
InChIKey: KNWYHWNXNWMIMD-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 = 889.1 nM (pChEMBL 6.050000190734863)
Descriptors: MW 207.15, ALogP 0.48, HBA 6, HBD 2, PSA 117.83, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc3cc4ccccc4cc3[nH]2)cc1
InChIKey: KHTIBDAKOKGBJA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.48, ALogP 4.62, HBA 5, HBD 2, PSA 84.08, QED 0.36
Compound (SMILES): c1ccc2c(c1)Cn1c-2nc2ccccc21
InChIKey: KXALWURUWCCXLJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 206.25, ALogP 3.07, HBA 2, HBD 0, PSA 17.82, QED 0.43
Compound (SMILES): O=c1[nH][nH]c(=S)n1-c1ccccc1C(F)(F)F
InChIKey: ISWVLXPPBVIRDN-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 261.23, ALogP 2.24, HBA 3, HBD 2, PSA 53.58, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)C3CCCCC3)n2)cc1
InChIKey: DSIDZIHSTXWRJQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.49, ALogP 3.75, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: PFBJOWKIKGOTPK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 379.23, ALogP 3.7, HBA 4, HBD 0, PSA 64.35, QED 0.64
Compound (SMILES): COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1
InChIKey: HJRQKNLDSBQJTH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.41, ALogP 0.85, HBA 8, HBD 1, PSA 83.08, QED 0.66
Compound (SMILES): CC[C@@]1(c2ccccc2OC)ON(c2ccccc2C(F)(F)F)C1=O
InChIKey: AVRZUCDRTVKLQM-KRWDZBQOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.32, ALogP 4.3, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): O=C1CSC(c2ccccc2Cl)c2cc(Cl)ccc2N1
InChIKey: KQEPIRKXSUIUTH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.23, ALogP 4.77, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CN1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)CC1
InChIKey: VYDKIYBONPPDRB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.49, ALogP 3.4, HBA 5, HBD 1, PSA 48.83, QED 0.71
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: YSAVRGGUVHEEPY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.48, ALogP 2.45, HBA 6, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): Cn1cc(/C=C(\C(=O)O)C(C(=O)O)=C2CCCCC2)c2ccccc21
InChIKey: VFWPAHUMBGIQIX-WJDWOHSUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 339.39, ALogP 3.99, HBA 3, HBD 2, PSA 79.53, QED 0.83
Compound (SMILES): O=C(CSc1nc(-c2ccccc2O)n[nH]1)N1CCCc2ccccc21
InChIKey: LCVTUJSVPBFKAI-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.45, ALogP 3.25, HBA 5, HBD 2, PSA 82.11, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(C2=NNC(=O)CC2C)cc1[N+](=O)[O-]
InChIKey: YOSSKNZHADPXJX-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 304.35, ALogP 2.3, HBA 5, HBD 1, PSA 87.84, QED 0.67
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIKey: ZCOGISCLRFAOTF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.55, ALogP 4.44, HBA 6, HBD 1, PSA 118.85, QED 0.37
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: DWUXNTNPZFMOAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.38, ALogP 3.65, HBA 3, HBD 3, PSA 87.3, QED 0.73
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)c1cncc(Br)c1
InChIKey: VDSMXLIOVPBSOO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.26, ALogP 4.4, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): O=C(Nc1nccs1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: NTLLMIRIELGOBW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.37, ALogP 2.36, HBA 6, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NCc2ccccn2)c(O)c2ccccc21
InChIKey: LERMIPDQTUVJBE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.43, ALogP 3.22, HBA 5, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)c3ccc(Br)s3)nc12
InChIKey: KJHSZKFNWAMUIB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.29, ALogP 4.39, HBA 6, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CCc1cc(=O)oc2cc(OCC(=O)O)c(Cl)cc12
InChIKey: LQKYZSYRLWUYET-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.68, ALogP 2.47, HBA 4, HBD 1, PSA 76.74, QED 0.87
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIKey: MSYCTQCXKWCEQM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 491.62, ALogP 2.78, HBA 7, HBD 2, PSA 118.8, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2noc3c2CCCCC3)cc1
InChIKey: PELRDEHUTROUKW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.33, ALogP 3.5, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): Nc1ccc2cc(Br)ccc2c1
InChIKey: UBLKHAWYJFEPDX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.09, ALogP 3.18, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CCOc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccc4nsnc34)C(C)C)sc2c1
InChIKey: SVLXQEGZXIWOFB-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 491.62, ALogP 3.64, HBA 9, HBD 2, PSA 123.17, QED 0.39
Compound (SMILES): CCC1C2CN(C(C)=O)CC=C2C(C#N)=C(N)C1(C#N)C#N
InChIKey: XOZDECPIZZEJAZ-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 295.35, ALogP 1.2, HBA 5, HBD 1, PSA 117.7, QED 0.78
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(N(C)c3ccccc3)C2=O)ccc1O
InChIKey: PZDVAWAKSMKKFS-WJDWOHSUSA-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 372.47, ALogP 3.65, HBA 6, HBD 1, PSA 53.01, QED 0.65
Compound (SMILES): O=C(Nc1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1)c1ccccc1
InChIKey: VSMZQQACFYBHGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.46, ALogP 6.82, HBA 4, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1nc(NC2CCNCC2)c2ccccc2n1
InChIKey: HAWOKEVKGSUIFQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.4, ALogP 3.07, HBA 6, HBD 2, PSA 75.87, QED 0.77
Compound (SMILES): CCC(C)NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1
InChIKey: LQYHNBQEVDGJMB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.33, ALogP 3.54, HBA 5, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): N#CC1(c2ccc(NC(=O)c3ccccc3F)cc2)CCCC1
InChIKey: NPJCZPMYQRFMMB-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.36, ALogP 4.41, HBA 2, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): CCOC(=O)C1(C)C(N=Nc2cccc(Cl)c2)=C(O)C(=O)N1c1ccccc1
InChIKey: OMKNGPROZOYFFI-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). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.83, ALogP 4.56, HBA 6, HBD 1, PSA 91.56, QED 0.59
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(C)C2
InChIKey: LBAULEARMSNHGS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 493.61, ALogP 2.19, HBA 8, HBD 1, PSA 105.25, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3CC=CCC3C2=O)CC1
InChIKey: XDBFATBUZYCXKI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.55, ALogP 4.12, HBA 4, HBD 1, PSA 79.37, QED 0.56
Compound (SMILES): Cc1cc(Br)ccc1SCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: IWTRKGZVNLYZNB-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 481.37, ALogP 2.97, HBA 6, HBD 0, PSA 80.06, QED 0.47
Compound (SMILES): CCOC(=O)C(Nc1ccc2ccccc2c1)C(=O)OCC
InChIKey: ACVAPXTZJANMHB-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.34, ALogP 2.75, HBA 5, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: HIKDTXVJPVLUEL-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 399.45, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCC3)c(O)nc12
InChIKey: RYCAEYBFASCZEV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.5, ALogP 3.2, HBA 9, HBD 1, PSA 98.42, QED 0.5
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)Cc2ccccc2)c1
InChIKey: QNFRISZMPUBHNG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.39, ALogP 2.94, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): O=S1(=O)NC2c3ccccc3CC2O1
InChIKey: RAKVELNBJSGEJZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 211.24, ALogP 0.52, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): Cc1ccc(C)c(OCCN2C(=O)NC3(CCc4ccccc4C3)C2=O)c1
InChIKey: ICINVIVMVNCSQJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.45, ALogP 3.16, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: UBEQSJGKEFGGBH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.36, ALogP 3.62, HBA 2, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C(C)n3nc(C)n4c(cc5occc54)c3=O)CC2)c1C
InChIKey: ZVPHWYCMLIEDTD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.51, ALogP 3.08, HBA 7, HBD 0, PSA 75.99, QED 0.5
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccc(Br)o3)c2C#N)CO1
InChIKey: FTRZPOPUBMWRNY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.25, ALogP 4.08, HBA 5, HBD 1, PSA 75.26, QED 0.85
Compound (SMILES): CCOC(=O)c1c(C)c(C)n(Cc2cccc(OC)c2OC)c1C
InChIKey: NAHYPOAQMMZWAG-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 331.41, ALogP 3.66, HBA 5, HBD 0, PSA 49.69, QED 0.76
Compound (SMILES): COc1cc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc(OC)c1OC
InChIKey: AWAFLGFJOALIQZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.39, ALogP 2.91, HBA 8, HBD 2, PSA 128.55, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cccs3)on2)cc1
InChIKey: VMIXDUCQLATRIM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.37, ALogP 3.34, HBA 5, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCN1C(=O)/C(=C\NC2CCCC(C)C2C)SC1=S
InChIKey: FAFFKIDFHMLNIM-XYOKQWHBSA-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 298.48, ALogP 3.12, HBA 4, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCN(CC)CCCSc1nc2ccccc2s1.O=C(O)C(=O)O
InChIKey: DFCUYAUMWSSAGH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.46, ALogP 4.12, HBA 4, HBD 0, PSA 16.13, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cc3ccccc3o2)cc1
InChIKey: NGCWNEMAMBVVRY-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 386.41, ALogP 4.47, HBA 6, HBD 1, PSA 93.08, QED 0.53
Compound (SMILES): CC(C)(O)/C=C1/Oc2ccccc2C1N1CCCCC1
InChIKey: VZSSZJYATKYRAM-NTCAYCPXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.38, ALogP 3.26, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Cc1cccc(OCc2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)c1
InChIKey: PECYTDMSIWTWMO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.37, ALogP 3.77, HBA 7, HBD 1, PSA 89.54, QED 0.71
Compound (SMILES): Cn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3n2C)c(Cl)c1=O
InChIKey: ZGPISPVTYMYSHB-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 358.75, ALogP 1.88, HBA 8, HBD 0, PSA 119.64, QED 0.52
Compound (SMILES): CCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N
InChIKey: MGWXXGDGVOMGNW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.42, ALogP 2.74, HBA 8, HBD 1, PSA 122.02, QED 0.61
Compound (SMILES): COc1ccc(C2CC(=O)C(C(c3ccc(O)cc3)C3C(=O)CC(c4ccc(OC)cc4)CC3=O)C(=O)C2)cc1
InChIKey: HOGUCNPGZXMBGW-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.61, ALogP 5.16, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccs1
InChIKey: WLTROZHZCWIOKG-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 237.71, ALogP 3.65, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)o1
InChIKey: RHFYTPBFUBYXOL-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 = 4747 nM (pChEMBL 5.320000171661377)
Descriptors: MW 318.34, ALogP 3.2, HBA 5, HBD 2, PSA 100.86, QED 0.76
Compound (SMILES): COC(=O)c1sccc1N=C(S)Nc1ccc(F)cc1
InChIKey: YGJWFGCXTMFGMJ-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 310.38, ALogP 3.7, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): O=C(O)CSc1nnc(C2CC2)n1-c1ccccc1
InChIKey: KUMIKKAHZZHZOE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 275.33, ALogP 2.32, HBA 5, HBD 1, PSA 68.01, QED 0.85
Compound (SMILES): COC(=O)c1cccc(NC(S)=NCCC2=CCCCC2)c1
InChIKey: LAHMZLFZCKAUQV-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 318.44, ALogP 4.06, HBA 3, HBD 2, PSA 50.69, QED 0.28
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)NCC3CCCO3)ccc2O1
InChIKey: ZHBUCGYQQJSGFU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.38, ALogP 2.1, HBA 5, HBD 1, PSA 73.86, QED 0.89
Compound (SMILES): COc1ccc(C(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)C=C(c2ccccc2)N3)cc1OC
InChIKey: QKAHNFJENSWZQL-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 487.95, ALogP 5.26, HBA 7, HBD 2, PSA 90.3, QED 0.39
Compound (SMILES): Oc1ccnc(S/C=C/c2ccccc2)n1
InChIKey: FILTZVXGKWJNGT-VQHVLOKHSA-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 230.29, ALogP 2.95, HBA 4, HBD 1, PSA 46.01, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(C)cs2)cc1OC
InChIKey: OZTBSEAZYQWENG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.36, ALogP 2.65, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCC2(CCNCC2)CC1
InChIKey: UDRRQOYTSIVNOG-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 291.37, ALogP 2.82, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): Cc1cc(-c2csc3ncnc(S)c23)cc(C)c1C
InChIKey: LKZRLZONIYTSGI-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 = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 286.43, ALogP 4.57, HBA 4, HBD 1, PSA 25.78, QED 0.52
Compound (SMILES): COc1cccc2c(O)cnnc12
InChIKey: VCZBHAXHTXDOHL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 176.17, ALogP 1.34, HBA 4, HBD 1, PSA 55.24, QED 0.71
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HFYRRIMZJRIWEZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.37, ALogP 2.18, HBA 7, HBD 0, PSA 101.29, QED 0.55
Compound (SMILES): Cc1occc1C(=O)NN=C(S)NCc1ccc(Cl)cc1
InChIKey: KLEFIVDSXKWDHZ-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 323.81, ALogP 2.96, HBA 3, HBD 3, PSA 66.63, QED 0.35
Compound (SMILES): CC(C)c1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1CCC2
InChIKey: GJOBKGBBUCBQCA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 3.97, HBA 6, HBD 1, PSA 73.07, QED 0.77
Compound (SMILES): N=C(NOC(=O)COc1ccc2ccccc2c1Br)c1ccncc1
InChIKey: ZTJBRHAJQYFTPE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.23, ALogP 3.45, HBA 5, HBD 2, PSA 84.3, QED 0.4
Compound (SMILES): Nc1ccc2oc(=O)c3ccccc3c2c1
InChIKey: DGSQFJGGUZPEHU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 2.53, HBA 3, HBD 1, PSA 56.23, QED 0.35
Compound (SMILES): COc1ccc(CNc2[nH]cnc3c4ccccc4nc2-3)cc1
InChIKey: WAAVSCXRLGPDAW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.35, ALogP 3.68, HBA 4, HBD 2, PSA 62.83, QED 0.6
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCCn3ncn4c(cc5occc54)c3=O)CC2)c1
InChIKey: NKOWIGXMDKCRPC-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 433.51, ALogP 2.99, HBA 7, HBD 0, PSA 75.99, QED 0.48
Compound (SMILES): O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1cc2ccccc2o1
InChIKey: VLEUVYXMRMOMLB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.71, ALogP 6.91, HBA 4, HBD 1, PSA 68.27, QED 0.31
Compound (SMILES): CCOc1ccccc1Oc1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O
InChIKey: LQZIVTQTCDBQGU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.52, ALogP 3.11, HBA 8, HBD 2, PSA 95.61, QED 0.54
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)n1
InChIKey: TVOVYPMKNUKHFP-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  5240 nM (pChEMBL 5.281000137329102)
Descriptors: MW 392.91, ALogP 3.31, HBA 6, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): Cc1ccc(NC(CC(=O)c2ccccc2)C(=O)O)cc1Cl
InChIKey: CWDARYKLTKILHM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.77, ALogP 3.79, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: PFCXKPZEFDPHKO-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 405.28, ALogP 4.84, HBA 4, HBD 1, PSA 68.02, QED 0.3