lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)Oc1ccccc1
InChIKey: JIILACLXESEYLN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.36, ALogP 3.58, HBA 6, HBD 2, PSA 98.88, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(CS(=O)(=O)Cc3ccco3)n2)c1
InChIKey: QIBURFJCVCMSMA-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 364.4, ALogP 3.43, HBA 7, HBD 0, PSA 103.31, QED 0.49
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCC(N3CCCCC3)CC2)c1
InChIKey: AYTMKYBSKAJECD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.55, ALogP 2.91, HBA 6, HBD 1, PSA 71.11, QED 0.59
Compound (SMILES): CCCc1cc(=O)oc2c(C)c(OCc3nn[nH]n3)ccc12
InChIKey: CXLFCSCFDKRNQP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.32, ALogP 2.15, HBA 6, HBD 1, PSA 93.9, QED 0.73
Compound (SMILES): S=C(NCc1cccs1)Nc1cccc2ccccc12
InChIKey: GPIGWSZGKHIJPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.44, ALogP 4.39, HBA 2, HBD 2, PSA 24.06, QED 0.7
Compound (SMILES): CCc1cccc(NC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)c1
InChIKey: OTRPLFCQDGTZFS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.48, ALogP 3.45, HBA 6, HBD 2, PSA 85.83, QED 0.65
Compound (SMILES): COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: KMEAWFMULUJRPB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.76, ALogP 2.48, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1
InChIKey: VDNRRDKQFCDIQA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.37, ALogP 3.23, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: YEYLNZGNOUNHSC-VWLOTQADSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.51, ALogP 4.28, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(Br)cc1)=N2
InChIKey: TZMCZTYSCAZPBT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.28, ALogP 5.1, HBA 5, HBD 1, PSA 79.89, QED 0.46
Compound (SMILES): CN=C(S)Nc1ccc(Nc2ccccc2)cc1
InChIKey: GIDBMBDZOLMSNT-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.36, ALogP 3.76, HBA 2, HBD 3, PSA 36.42, QED 0.44
Compound (SMILES): CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1
InChIKey: RMVZYMCOQIYBKK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 442.6, ALogP 2.15, HBA 5, HBD 0, PSA 91.83, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)c2nn(-c3ccc(Cl)cc3)nc2CO)cc1
InChIKey: DWKZXPUARGKLTD-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 356.81, ALogP 2.65, HBA 5, HBD 2, PSA 80.04, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2cc(-c3ccc(C)cc3)c(O)cc12
InChIKey: SLBHRCLGSJLTPP-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 323.39, ALogP 4.34, HBA 4, HBD 1, PSA 51.46, QED 0.73
Compound (SMILES): Cc1cccnc1NC(=S)NC(=O)/C=C/c1ccccc1
InChIKey: USMJYECIQHXETO-MDZDMXLPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.38, ALogP 2.92, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): SC1=NCN(Cc2ccccc2)CN1C1CCCCC1
InChIKey: HHQAKJWUVQMZCH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 289.45, ALogP 3.34, HBA 3, HBD 1, PSA 18.84, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccc(OC)cc23)c(OC)c1
InChIKey: KFERJXAWRDBOPP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.42, ALogP 2.69, HBA 6, HBD 3, PSA 126.95, QED 0.55
Compound (SMILES): COCCCN=C(S)NCCNc1nc2c(C)c(C)ccc2cc1C#N
InChIKey: BOCIYZZRGOGZPQ-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 371.51, ALogP 3.05, HBA 5, HBD 3, PSA 82.33, QED 0.29
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2cccs2)c1
InChIKey: CHHPCHMUZOJXDK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.34, ALogP 4.01, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1
InChIKey: DRVPWUQBSJLTMB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.98, ALogP 4.69, HBA 7, HBD 2, PSA 106.35, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccc1NC(=O)C1CCCCC1C(=O)O
InChIKey: NHQAVYIVYSWLTR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 400.86, ALogP 4.42, HBA 3, HBD 3, PSA 95.5, QED 0.69
Compound (SMILES): COC(=O)C1=C(CSc2nncn2C)NC(=O)NC1c1cc(C)ccc1C
InChIKey: QXBFEFCHOQEBLQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.47, ALogP 2.01, HBA 7, HBD 2, PSA 98.14, QED 0.6
Compound (SMILES): Cn1c(=O)c2c(nc(-n3ccnc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: XMAKHZMIVIYHOB-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 405.25, ALogP 1.97, HBA 8, HBD 0, PSA 79.64, QED 0.52
Compound (SMILES): O=c1oc2ccccc2cc1-c1cn2cccnc2n1
InChIKey: REOYRGRFFIRARM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.26, ALogP 2.5, HBA 5, HBD 0, PSA 60.4, QED 0.49
Compound (SMILES): COC(=O)CC1Oc2cc3oc4c5ccccc5oc(=O)c4c3cc2O1
InChIKey: HLVVCGGRMMVBNN-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 352.3, ALogP 3.35, HBA 7, HBD 0, PSA 88.11, QED 0.4
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1nc2c(F)cccc2s1.Cl
InChIKey: JEBRTAHIIPWQQK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 540.69, ALogP 4.85, HBA 6, HBD 0, PSA 73.82, QED 0.29
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: ZQIAKPGCDBMSOS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 253.35, ALogP 2.86, HBA 3, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)N1CCCCC1
InChIKey: JOPVDBGGIVPTLH-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.24, ALogP 2.69, HBA 3, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CC(C)(C)C1CCC(C(=O)Nc2ccccc2)CC1
InChIKey: FZJXQMQLHZCSIG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.39, ALogP 4.48, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cl.Clc1cccc(-c2ccc(CNCc3ccccn3)o2)c1
InChIKey: LQVCOLRZQBADHK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.77, ALogP 4.28, HBA 3, HBD 1, PSA 38.06, QED 0.76
Compound (SMILES): c1ccc2c(c1)ncn2CCC1CCCCC1
InChIKey: BVDLXHAVILXVAF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 228.34, ALogP 4.01, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): CCOC(=O)c1c(CC(C)C)csc1N
InChIKey: WKTSGSNDSJZXHT-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 227.33, ALogP 2.71, HBA 4, HBD 1, PSA 52.32, QED 0.8
Compound (SMILES): CC1(C(=O)NC(=S)N(CCC#N)c2ccccc2)CC1(Cl)Cl
InChIKey: QHKUQGBFJJRZOQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 356.28, ALogP 3.39, HBA 3, HBD 1, PSA 56.13, QED 0.66
Compound (SMILES): CCc1c(C)nc2ncnn2c1NCCc1ccc(OC)cc1
InChIKey: MJLCBZGLWGWHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.39, ALogP 2.66, HBA 6, HBD 1, PSA 64.34, QED 0.76
Compound (SMILES): CC1(C)CC(C(=O)Nc2nccs2)CCO1
InChIKey: ODRRGJNTJPGRRX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 240.33, ALogP 2.29, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2nc3n(n2)C(C(F)F)CC(C)N3)sc2c1CCCC2
InChIKey: KRKDZBUUHMMWIJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 439.49, ALogP 3.66, HBA 8, HBD 2, PSA 98.14, QED 0.69
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(=O)NC(c2ccc(OC)cc2)S1
InChIKey: WOFOIZGCAFPWJD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.45, ALogP 2.59, HBA 7, HBD 1, PSA 88.42, QED 0.78
Compound (SMILES): CC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C
InChIKey: VSGTWMOZGFNRPM-XYBBOFLFSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.49, ALogP 3.06, HBA 4, HBD 2, PSA 74.6, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cn3ccccc3n2)cc1
InChIKey: IYBNUXDEJIBRAL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.31, ALogP 2.68, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): COc1ccccc1OCc1csc(NC(=O)c2ccco2)n1
InChIKey: SXHYAKOHZYILQF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.37, ALogP 3.58, HBA 6, HBD 1, PSA 73.59, QED 0.75
Compound (SMILES): FC(F)(F)c1ccc(NC(S)=NCc2ccccc2)cc1
InChIKey: LEDZWWUAKQLVCK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.34, ALogP 4.6, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CCOc1cc(NS(=O)(=O)c2ccc(OC)cc2)c(OCC)cc1NC(C)=O
InChIKey: WAXWLEFHHHVFSL-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 408.48, ALogP 3.25, HBA 6, HBD 2, PSA 102.96, QED 0.66
Compound (SMILES): Cc1c(NC(=O)/C(C#N)=C/C2CC=CCC2)c(=O)n(-c2ccccc2)n1C
InChIKey: QAPMBUJIRRZXSL-GHRIWEEISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.43, ALogP 3.23, HBA 5, HBD 1, PSA 79.82, QED 0.52
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCN(C(=O)OCC)CC1
InChIKey: BHTIDBRUMSJJQD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.37, ALogP 3.21, HBA 6, HBD 2, PSA 103.97, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(C(=O)Nc2cccc(C)c2)nn1C
InChIKey: AOTZXGHZCOLKON-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 287.32, ALogP 2.16, HBA 5, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIKey: BPGLPAIFJLXHAK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.92, ALogP 3.71, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): CSc1ccc(C2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1
InChIKey: ABIJROWADOHEER-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.51, ALogP 4.71, HBA 5, HBD 1, PSA 70.12, QED 0.77
Compound (SMILES): CCCCOCCCNC(=O)Cc1ccccc1OC
InChIKey: DXMUTYIHKLYSIH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.38, ALogP 2.56, HBA 3, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): Cc1cc(C)c(C(=O)COC(=O)c2c(C)noc2C)cc1C
InChIKey: HZQNWSBMTUGDNC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.34, ALogP 3.26, HBA 5, HBD 0, PSA 69.4, QED 0.64
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3)CC2)nc(-n2nc(C)cc2C)n1
InChIKey: FBQWJGAANBICJK-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 348.45, ALogP 2.91, HBA 6, HBD 0, PSA 50.08, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c(C)c1
InChIKey: MOSHHGCLQLVQCR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.44, ALogP 3.34, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCC1CCCO1)CCC2
InChIKey: HQZFEAHZYTVXRL-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 467.55, ALogP 2.77, HBA 6, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIKey: CFCLGAJRCBYFDF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.28, ALogP 1.36, HBA 5, HBD 1, PSA 73.86, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)cc1
InChIKey: WJYNRSMDZOPJFU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 1.46, HBA 5, HBD 2, PSA 104.39, QED 0.84
Compound (SMILES): CCC1CN(C(=O)Nc2ccc(Br)cc2F)c2ccccc2S1
InChIKey: GWJMAKZJXKZKNK-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 395.3, ALogP 5.51, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1OCCCOc1ccc(C)cc1OC
InChIKey: HMEQYHVBFBFYHM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.38, ALogP 3.64, HBA 5, HBD 0, PSA 53.99, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)cc3n2)cc1OC
InChIKey: NXEXQKSWXAWYQX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 470.45, ALogP 4.7, HBA 6, HBD 0, PSA 68.96, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)CCCCCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: IFVKAGDRCCXPIK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.51, ALogP 3.78, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COC(=O)c1cc(C)nc2c(C)cc3[nH]c4ccccc4c3c12
InChIKey: OYZOBBJVKHUJKS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.35, ALogP 4.27, HBA 3, HBD 1, PSA 54.98, QED 0.53
Compound (SMILES): Nc1[nH]nc(C2CC2)c1N=Nc1ccc(Cl)cc1
InChIKey: ZBXJKKQONGMFPR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.72, ALogP 3.94, HBA 4, HBD 2, PSA 79.42, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1
InChIKey: YMAVFYDYHUAGOS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.33, ALogP 2.53, HBA 4, HBD 0, PSA 62.86, QED 0.81
Compound (SMILES): Cc1ccc(C)c(NC(S)=NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c1
InChIKey: CAUFRMPZPMZEQG-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 494.88, ALogP 6.21, HBA 2, HBD 3, PSA 53.49, QED 0.17
Compound (SMILES): CCOc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: KPHCYUGQQLQRRZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.52, ALogP 2.94, HBA 6, HBD 1, PSA 101.74, QED 0.7
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1
InChIKey: NSBJBBKUMZOSIG-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 379.44, ALogP 4.04, HBA 4, HBD 2, PSA 84.08, QED 0.55
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1ccc2c(c1)OCO2
InChIKey: XKBPECMPHQIWDM-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 403.35, ALogP 1.52, HBA 9, HBD 3, PSA 149.26, QED 0.34
Compound (SMILES): Cc1c(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)oc2ccccc12
InChIKey: CRMCDZKRQHJZLX-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 504.54, ALogP 3.07, HBA 8, HBD 2, PSA 140.63, QED 0.35
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)C1/C=C/c1ccccc1
InChIKey: KIVUUBNESBDMRQ-IBLBWARMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.46, ALogP 4.77, HBA 5, HBD 1, PSA 68.12, QED 0.4
Compound (SMILES): COC(=O)c1ccc(CSc2nnnn2-c2ccccc2)o1
InChIKey: DJQLJGGRVFYZAV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.34, ALogP 2.33, HBA 8, HBD 0, PSA 83.04, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NC3CCCc4ccccc43)c(C)o2)cc1
InChIKey: XKNNMQRTRGIVJH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.55, ALogP 5.09, HBA 5, HBD 1, PSA 64.36, QED 0.57
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: UFRWYJPCKJQGLO-IZZDOVSWSA-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 342.39, ALogP 4.01, HBA 5, HBD 0, PSA 53.99, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)CSC2c2ccc(F)cc2)cc1
InChIKey: JXXNWRLWFOOJDL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.38, ALogP 3.56, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(CCc2ccccc2)C1=O
InChIKey: UFPIZBVSRQYGSE-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 377.44, ALogP 2.29, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): COc1cccc(C2NC(CC(C)C)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)c1O
InChIKey: JRTOHKDXBKZGGE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.51, ALogP 2.72, HBA 6, HBD 3, PSA 116.17, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C\c2ccc(N3CCOCC3)o2)cc1
InChIKey: OPFHMTJHUZNTPZ-OWBHPGMISA-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 353.38, ALogP 2.67, HBA 6, HBD 1, PSA 87.73, QED 0.66
Compound (SMILES): O=C(NCCSc1c[nH]c2ccccc12)c1ccco1
InChIKey: FIQHBKFMBSIODV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.36, ALogP 3.28, HBA 3, HBD 2, PSA 58.03, QED 0.56
Compound (SMILES): Cc1c(OCc2c(F)cccc2Cl)c(=O)ccn1-c1ncc(C(F)(F)F)cc1Cl
InChIKey: MQXBEGVGQLPUGF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 = 6748 nM (pChEMBL 5.170000076293945)
Descriptors: MW 447.22, ALogP 5.58, HBA 4, HBD 0, PSA 44.12, QED 0.49
Compound (SMILES): CCOC(=O)C(O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c(C)c1)C(F)(F)F
InChIKey: HNJFNNBIALTGRO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 509.33, ALogP 4.74, HBA 5, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): COc1cc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)ccc1O
InChIKey: FORQNMJDOADJNA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 402.41, ALogP 3.58, HBA 6, HBD 2, PSA 99.96, QED 0.63
Compound (SMILES): CCOP(=O)(OCC)C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: BMKMSESLGWFBTE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.33, ALogP 6.22, HBA 4, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): Cc1nn2c(-c3ccccc3)c(-c3ccccc3)nc2nc1O
InChIKey: QQLYLHHIGYCBCA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(C(=O)O)c(CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2c1
InChIKey: RAZWGNXXWOZOQS-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.35, ALogP 2.62, HBA 6, HBD 2, PSA 142.84, QED 0.36
Compound (SMILES): Cc1ccc(O)c(-c2cc(C(=O)Nc3cccnc3)[nH]n2)c1
InChIKey: UTMXGFABGZYNKR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.31, ALogP 2.74, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1
InChIKey: KTIPVKUYIZLDGR-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 478.5, ALogP 4.95, HBA 6, HBD 0, PSA 93.64, QED 0.22
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)NCC4COCCO4)cc3o2)cc1
InChIKey: RAARFKKVXWLRIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.42, ALogP 2.57, HBA 6, HBD 1, PSA 82.82, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1
InChIKey: HAPOQEAWEROXMK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.57, ALogP 4.14, HBA 5, HBD 1, PSA 72.16, QED 0.46
Compound (SMILES): O=C(O)Cn1cnc2sc3c(c2c1=O)CCCC3
InChIKey: ZJVVYGRQUQXPDQ-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 264.31, ALogP 1.42, HBA 5, HBD 1, PSA 72.19, QED 0.89
Compound (SMILES): CCCCC(CC)Cn1c2nc3ccccc3nc2c2c(=N)oc(C)nc21
InChIKey: NKQWDOUKDKCFPN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.47, ALogP 4.73, HBA 6, HBD 1, PSA 80.59, QED 0.54