lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(SCc2ccc3c(c2)OCO3)s1
InChIKey: JNGHEJGLFJRSBJ-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 266.35, ALogP 2.87, HBA 6, HBD 0, PSA 44.24, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1
InChIKey: SOSZKEGVLDZGGF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.54, ALogP 3.96, HBA 4, HBD 1, PSA 79.37, QED 0.59
Compound (SMILES): CN1C(=O)C(=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N(C)C1=O
InChIKey: CPXZGMBARJZADU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.35, ALogP 0.87, HBA 7, HBD 0, PSA 113.3, QED 0.33
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)o2)cc1
InChIKey: FGXMWWPGNDAJCH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 506.61, ALogP 3.52, HBA 9, HBD 1, PSA 123.86, QED 0.39
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1Cc1ccc(F)cc1
InChIKey: YSENULRQYGIRHS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.43, ALogP 3.88, HBA 6, HBD 2, PSA 98.97, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: MUGFDRYLKPLRIQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 317.4, ALogP 3.57, HBA 5, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIKey: LDIQWDNBCCDRQR-ZDUSSCGKSA-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 430.46, ALogP 1.34, HBA 7, HBD 3, PSA 139.48, QED 0.54
Compound (SMILES): CCCCn1c2ccc(F)cc2c2nnc(NN)nc21
InChIKey: LYIKBUAPPOPDJZ-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 274.3, ALogP 2.2, HBA 6, HBD 2, PSA 81.65, QED 0.56
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc(C(F)(F)F)c1
InChIKey: WSARRBFWPOIJFG-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 427.45, ALogP 2.65, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): Nc1nn2c(C(F)(F)F)cc(O)nc2c1N=Nc1cccc(F)c1
InChIKey: FDBJTLYIYOVPFQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.24, ALogP 3.59, HBA 7, HBD 2, PSA 101.16, QED 0.55
Compound (SMILES): COc1cc(NCc2ccccc2O)c2ncccc2c1
InChIKey: CXGNSWUILAKOTG-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 280.33, ALogP 3.56, HBA 4, HBD 2, PSA 54.38, QED 0.77
Compound (SMILES): COc1ccc(-c2nnc(S)n2C2CCCCC2)cc1
InChIKey: NSAJUYMRPAVLGA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.4, ALogP 3.75, HBA 5, HBD 1, PSA 39.94, QED 0.87
Compound (SMILES): COc1ccc2c(C)cc(S)nc2c1
InChIKey: QJNQZUVUCGOPFS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 205.28, ALogP 2.84, HBA 3, HBD 1, PSA 22.12, QED 0.72
Compound (SMILES): CCc1ccccc1N=C(S)NCCSc1ccc(Cl)cc1
InChIKey: QGCNPVYSLSBXBU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.94, ALogP 5.2, HBA 2, HBD 2, PSA 24.39, QED 0.25
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)NCc2cccnc2)c1
InChIKey: WINCJZXSSVSPQF-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 329.43, ALogP 2.67, HBA 4, HBD 2, PSA 63.25, QED 0.83
Compound (SMILES): Cc1ccc(C)c(Cn2c(CO)nc3ccccc32)c1
InChIKey: RZRPPZWEPMDGEI-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 266.34, ALogP 3.19, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): O=C(COc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: SOUBFYITSALFGH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.46, ALogP 1.66, HBA 5, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): CC(C)C(C)(C#N)NC(=O)CSc1nc(O)c2c(-c3ccccc3)csc2n1
InChIKey: VLSINZIVCYNFRO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 412.54, ALogP 4.21, HBA 7, HBD 2, PSA 98.9, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)NCc2ccc3c(c2)OCO3)c1N
InChIKey: RVDDQGWQONGYOM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 458.86, ALogP 1.82, HBA 9, HBD 3, PSA 142.62, QED 0.49
Compound (SMILES): COC(=O)c1cc2c(=O)n3ccccc3nc2n(C)c1=N
InChIKey: ZBKZMFSAWQLRBG-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.28, ALogP 0.45, HBA 7, HBD 1, PSA 89.45, QED 0.52
Compound (SMILES): COCCN1Cc2cccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c2C1=O
InChIKey: YDGCCPHTJMOROR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 407.51, ALogP 2.87, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): O=C(NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(Cl)cc1
InChIKey: AKBAWETZQQHGRJ-TZMCWYRMSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 387.89, ALogP 2.64, HBA 4, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): COc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCc3ccc(CO)cc3)C2)cc1
InChIKey: RFXNVLVMSLCBFH-FXAWDEMLSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.4, ALogP 3.2, HBA 5, HBD 2, PSA 85.22, QED 0.78
Compound (SMILES): COC(=O)NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: YWYGGJBECOMBAM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.42, ALogP 2.44, HBA 5, HBD 1, PSA 57.7, QED 0.89
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIKey: SFEQRUIPODFBDL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.96, ALogP 3.72, HBA 6, HBD 0, PSA 77.3, QED 0.63
Compound (SMILES): C(Cc1nn[nH]n1)Cc1nn[nH]n1
InChIKey: ZSDFUHKAFFDSKW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 180.17, ALogP -1.11, HBA 6, HBD 2, PSA 108.92, QED 0.62
Compound (SMILES): COc1ccccc1Nc1ccc([N+](=O)[O-])cc1N
InChIKey: PENBNISQWFMXAN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.27, ALogP 2.93, HBA 5, HBD 2, PSA 90.42, QED 0.5
Compound (SMILES): CCC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(c2ccc(Br)cc2)C1=O
InChIKey: KGJKDPGICCIVAN-XDJHFCHBSA-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 446.33, ALogP 3.95, HBA 5, HBD 1, PSA 86.34, QED 0.56
Compound (SMILES): Cc1ccc(Nc2ccc(C(=O)O)cc2N)cc1
InChIKey: QPOSHSVKLMHDCD-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 242.28, ALogP 3.02, HBA 3, HBD 3, PSA 75.35, QED 0.72
Compound (SMILES): Cc1[nH]c(N=Nc2ccccc2)nc1N=Nc1ccccc1
InChIKey: JLRWIRBFDUKCMN-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 290.33, ALogP 5.55, HBA 5, HBD 1, PSA 78.12, QED 0.63
Compound (SMILES): Cc1ccc2cc(C#N)c(NCCCNC(=O)C3CCCO3)nc2c1
InChIKey: DQDJQMVWZVEJBV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 338.41, ALogP 2.51, HBA 5, HBD 2, PSA 87.04, QED 0.79
Compound (SMILES): c1ccc2cc(-c3csnn3)ccc2c1
InChIKey: PNTNYAROJBIZDO-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 75615 nM (pChEMBL 4.119999885559082)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): COc1ccc(CN(C)CCc2ccccn2)cc1OC.O=C(O)C(=O)O
InChIKey: BLQIXSKOVVTEHM-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 286.37, ALogP 2.77, HBA 4, HBD 0, PSA 34.59, QED 0.78
Compound (SMILES): Cc1ccc(O)c(-c2cc(C(=O)NCc3ccncc3)[nH]n2)c1
InChIKey: NCAGVSHCBONDJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.34, ALogP 2.42, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)CCC(=O)NCCC(C)C)cc12
InChIKey: DTKMIQCSWBIIQP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.56, ALogP 4.41, HBA 4, HBD 2, PSA 74.33, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1c1ccccn1
InChIKey: GXDUOTNAHXTHLZ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 462.58, ALogP 4.42, HBA 5, HBD 1, PSA 82.61, QED 0.61
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1N1CCN(c2ccccc2)CC1
InChIKey: BXTXCZOPIMGXKE-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 336.42, ALogP 3.6, HBA 6, HBD 0, PSA 56.3, QED 0.73
Compound (SMILES): CSc1nc2sc3c(c2c2nncn12)CCC3
InChIKey: UODBAKWSRBEATC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7683 nM (pChEMBL 5.110000133514404)
Descriptors: MW 262.36, ALogP 2.55, HBA 6, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: UTZPYYQOHPPOOO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 396.79, ALogP 3.3, HBA 6, HBD 1, PSA 105.4, QED 0.68
Compound (SMILES): c1ccc(-c2nnc(C(c3ccccc3)c3ccccc3)o2)cc1
InChIKey: PXLJDIGTTLPNPM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 312.37, ALogP 4.92, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): CCN1CCCC1CN(Cc1cc2ccc(C)cc2nc1O)C(S)=Nc1ccc(OC)cc1OC
InChIKey: KXNWGWWYNFNKJS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 494.66, ALogP 5.17, HBA 6, HBD 2, PSA 70.42, QED 0.26
Compound (SMILES): CC(C)SC1=NC(/C=C/c2ccc(Cl)cc2Cl)=CC(C)(C)N1
InChIKey: AYSBPUMCRPNTPR-SOFGYWHQSA-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 355.33, ALogP 5.77, HBA 3, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): CNc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIKey: YZTAZPXNFYETGC-UXBLZVDNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.33, ALogP 3.84, HBA 4, HBD 1, PSA 72.24, QED 0.39
Compound (SMILES): COc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(Br)cc4)c3c2c1
InChIKey: SFQYQGICIWFQNP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 384.23, ALogP 4.97, HBA 3, HBD 0, PSA 49.31, QED 0.36
Compound (SMILES): Cc1nc(NC(=S)NC(=O)c2ccccc2)sc1C
InChIKey: FSODYBPXHBQACM-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.4, ALogP 2.89, HBA 4, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): Nc1nc(CSc2nc3ccccc3s2)nc(Nc2ccccc2)n1
InChIKey: VZNUWLVEEAJGDG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.48, ALogP 4.1, HBA 8, HBD 2, PSA 89.61, QED 0.51
Compound (SMILES): N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2cccs2)n1
InChIKey: VZYAFZJBUGMYFI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.39, ALogP 3.69, HBA 7, HBD 1, PSA 113.85, QED 0.53
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1
InChIKey: BVKFPMLDRAKZKR-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 427.58, ALogP 4.45, HBA 8, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccccc4)c(N)c23)cc1
InChIKey: HWZHUJXIORNBFS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.46, ALogP 4.24, HBA 7, HBD 2, PSA 115.02, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)c(C)c(C)n2CC(O)Cn1nc(C)cc1C
InChIKey: LUBDHBVMIJITBW-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 311.43, ALogP 3.44, HBA 4, HBD 1, PSA 42.98, QED 0.8
Compound (SMILES): Cc1nc2ccccc2n1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: JPPYNSLIOBRLRO-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 355.44, ALogP 4.51, HBA 4, HBD 1, PSA 42.98, QED 0.52
Compound (SMILES): CCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C(C)=O)C3
InChIKey: ZDTVXRJREZJOGA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 427.6, ALogP 4.63, HBA 6, HBD 0, PSA 55.2, QED 0.33
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: AYDKMIFERDAQSJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.53, ALogP 4.03, HBA 6, HBD 0, PSA 67.79, QED 0.44
Compound (SMILES): COc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1C
InChIKey: CJSJRXHMLSWSKZ-JXMROGBWSA-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 290.34, ALogP 1.26, HBA 4, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CC(C)(C)Nc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12
InChIKey: WIHOVZUPQKTPJM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 315.8, ALogP 4.57, HBA 4, HBD 2, PSA 49.56, QED 0.73
Compound (SMILES): Cc1ccc(C)n1-c1sc2c(c1C#N)CCC(C)C2
InChIKey: SYRFVXGIWAOXSC-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 = 2349 nM (pChEMBL 5.630000114440918)
Descriptors: MW 270.4, ALogP 4.15, HBA 3, HBD 0, PSA 28.72, QED 0.76
Compound (SMILES): COc1ccc(-c2ccn(-c3cccc(F)n3)n2)cc1
InChIKey: QSYHWCJIUNWDPH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.28, ALogP 3.08, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)cc1
InChIKey: WHZZBVLJDAWOPK-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 407.5, ALogP 5.58, HBA 5, HBD 1, PSA 70.29, QED 0.39
Compound (SMILES): COC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1ncnc2sc(C)c(C)c12
InChIKey: CIQNDPKBCSBYNB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.61, ALogP 5.55, HBA 8, HBD 1, PSA 81.18, QED 0.23
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: ZDCCAMDJTWWSAJ-SFHVURJKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.54, ALogP 2.82, HBA 5, HBD 0, PSA 53.51, QED 0.82
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(c3ccc(OC)cc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: SRRAGYRDDSGTIG-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 596.43, ALogP 4.5, HBA 9, HBD 0, PSA 108.44, QED 0.32
Compound (SMILES): Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)Nc2ccccc2)n1
InChIKey: FCLJZVCJBRTCSG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.51, ALogP 4.22, HBA 4, HBD 4, PSA 107.09, QED 0.28
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)N3CCc4ccccc4C3)cc1CO2
InChIKey: OVLORJXZYVSEGD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.47, ALogP 4.81, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cc(Br)c(OC)c(OC)c1
InChIKey: DWVHCIKPTYDDQH-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 454.32, ALogP 3.39, HBA 7, HBD 0, PSA 74.3, QED 0.61
Compound (SMILES): NNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NN)ccc1-2
InChIKey: WNABRRXBQVUOQJ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 15840 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.41, ALogP -0.44, HBA 6, HBD 4, PSA 144.38, QED 0.37
Compound (SMILES): Cn1cnnc1SCC(=O)c1ccco1
InChIKey: VMKPTBLTFREALT-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 223.26, ALogP 1.38, HBA 6, HBD 0, PSA 60.92, QED 0.58
Compound (SMILES): COc1cc(-c2[nH]nc3c2C(c2ccco2)C(C#N)=C(N)O3)cc(OC)c1OC
InChIKey: WCWOLFUPUYKPNQ-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 = 6616 nM (pChEMBL 5.179999828338623)
Descriptors: MW 394.39, ALogP 2.91, HBA 8, HBD 2, PSA 128.55, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)c1
InChIKey: AZNXURWUPAMTEA-UNOMPAQXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.43, ALogP 3.48, HBA 5, HBD 3, PSA 128.95, QED 0.39
Compound (SMILES): Cc1cc2c([nH]c3ccccc32)c2c1OC(C)(C)C=C2
InChIKey: GAEQWKVGMHUUKO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 263.34, ALogP 4.81, HBA 1, HBD 1, PSA 25.02, QED 0.62
Compound (SMILES): CCCNC(=O)NCCc1c(C)[nH]c2ccccc12
InChIKey: CQMZYBFPWYQAGU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.35, ALogP 2.73, HBA 1, HBD 3, PSA 56.92, QED 0.76
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1
InChIKey: KDWMZRYZJBDYRC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.28, ALogP 1.55, HBA 4, HBD 1, PSA 92.55, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)cc1
InChIKey: IXGJONSUKQHYGG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.93, ALogP 3.65, HBA 5, HBD 1, PSA 89.02, QED 0.6
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccc2c(c1)OCO2
InChIKey: CJHSOCYXEPXZJP-GHXNOFRVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.17, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): COC(=O)Cc1c[nH]c2cccc(OCC(O)CN(Cc3ccccc3)C(C)C)c12.O=C(O)c1ccccc1O
InChIKey: RWHPJYHDRNRLOS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.51, ALogP 3.53, HBA 5, HBD 2, PSA 74.79, QED 0.5
Compound (SMILES): Cc1nnc2nc(SCC(=O)NC3CCCCC3)n(-c3ccc(Br)cc3)c(N)c1-2
InChIKey: VMALHFHYTAXBHO-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 475.42, ALogP 3.96, HBA 7, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1
InChIKey: JBDGDEWWOUBZPM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2Oc2ccccc2OCC)c(O)c1
InChIKey: XRGFFJRDKKCRPQ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 11694.55 nM (pChEMBL 4.929999828338623)
Descriptors: MW 366.42, ALogP 4.93, HBA 5, HBD 2, PSA 76.6, QED 0.55
Compound (SMILES): O=C(CSC1=NCCS1)Nc1cccc2ccccc12
InChIKey: WSIFIPYIDWFKSR-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 302.42, ALogP 3.61, HBA 4, HBD 1, PSA 41.46, QED 0.94
Compound (SMILES): O=C1/C(=C\c2c(NCCOCCO)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1
InChIKey: UDFDCNJUEKECJH-FOWTUZBSSA-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 472.55, ALogP 2.11, HBA 10, HBD 2, PSA 109.31, QED 0.27
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)NCc1ccco1
InChIKey: LGAQKLZPUUURLS-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 483.55, ALogP 2.26, HBA 7, HBD 1, PSA 109.16, QED 0.49
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1cc2c3ccccc3nc-2c[nH]1
InChIKey: QODLLXCQQIJDTE-AWEZNQCLSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 357.44, ALogP 2.69, HBA 5, HBD 2, PSA 84.08, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccc[n+]([O-])c1
InChIKey: XAYIVQNUFKJQNX-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 390.42, ALogP 2.23, HBA 7, HBD 1, PSA 108.64, QED 0.44
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1
InChIKey: HRAFYYRYVAHBEW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.33, ALogP 3.04, HBA 4, HBD 1, PSA 47.28, QED 0.8
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1OC
InChIKey: NIKCFAKJZUPTHQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.27, ALogP 3.33, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c1ccco1
InChIKey: OEVSYBVLOAMVAM-ZSOIEALJSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  7290 nM (pChEMBL 5.13700008392334)
Descriptors: MW 419.44, ALogP 2.79, HBA 8, HBD 1, PSA 106.28, QED 0.33
Compound (SMILES): COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)C1
InChIKey: QROYQCMCXWINAG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.33, ALogP 1.92, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): Cc1ccc(O)c(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)c1
InChIKey: AKCBXZGFWSUMTQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 509.46, ALogP 3.71, HBA 8, HBD 2, PSA 127.71, QED 0.38
Compound (SMILES): Cc1ccc(N2C=Nc3ccc(C)c4nc(C)cc2c34)cc1
InChIKey: AKUBAYRXIKBKMD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.37, ALogP 4.97, HBA 3, HBD 0, PSA 28.49, QED 0.63