lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(N2CC3CCc4ccccc4C3=N2)cc1
InChIKey: AZVVFDRHHIKULU-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 248.33, ALogP 3.47, HBA 2, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: CJXAEXPPLWQRFR-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): C=CCn1c(-c2ccc(OC)cc2)nc2ccccc21
InChIKey: CPUJXJFFACUBOF-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 264.33, ALogP 3.9, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): CCCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: NULFGCQPRNHAOM-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4362 nM (pChEMBL 5.360000133514404)
Descriptors: MW 344.8, ALogP 4.19, HBA 4, HBD 2, PSA 75.36, QED 0.73
Compound (SMILES): CCNc1ncc2ncc(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: HIOCNAKHYXJDED-SECBINFHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.31, ALogP 0.8, HBA 7, HBD 1, PSA 81.93, QED 0.89
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1
InChIKey: ISAAEPNCJSJWPZ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 8336 nM (pChEMBL 5.079999923706055)
Descriptors: MW 487, ALogP 2.74, HBA 7, HBD 1, PSA 126.4, QED 0.62
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CSC(N)=O
InChIKey: SGFZRDOBSWVQBU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.73, ALogP 2.4, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): Cc1n[nH]c(SCC(=O)c2ccccc2)n1
InChIKey: HPZJBUNBFWPSEH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.3, ALogP 2.09, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(SCc2ccco2)o1
InChIKey: CWSMJZATCCRPAQ-POHAHGRESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.42, ALogP 3.65, HBA 6, HBD 1, PSA 55.38, QED 0.53
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1ccc(N(C)C)cc1
InChIKey: DIRMVUNPEOPZFD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.51, ALogP 4.74, HBA 6, HBD 0, PSA 39.15, QED 0.63
Compound (SMILES): Cc1ccc(C2N(C)c3ccccc3-c3nc4ccccc4n32)o1
InChIKey: IEQJTPVFFBPVML-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 315.38, ALogP 4.6, HBA 4, HBD 0, PSA 34.2, QED 0.51
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(N)cc1
InChIKey: KCOBQGBIGCVBCR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.33, ALogP 3.14, HBA 5, HBD 1, PSA 83.41, QED 0.7
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1.Cl
InChIKey: NJXWZWXCHBNOOG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): O=C1CC(c2ccccc2Cl)CC(=O)C1=CNc1ccccc1
InChIKey: ZVHFYRUOLCPLJN-VBKFSLOCSA-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 325.8, ALogP 4.35, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CCCCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: GCZZEBZXVDWJBN-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9670 nM (pChEMBL 5.014999866485596)
Descriptors: MW 534.66, ALogP 5.33, HBA 7, HBD 1, PSA 111.02, QED 0.29
Compound (SMILES): O=C(NC(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: OGHHRXANWYACPJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 536.1, ALogP 6.56, HBA 3, HBD 3, PSA 62.39, QED 0.23
Compound (SMILES): CCCCCCOc1ccccc1C(N)=O
InChIKey: CKSJXOVLXUMMFF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 2.74, HBA 2, HBD 1, PSA 52.32, QED 0.72
Compound (SMILES): O=C(CSc1ccccc1NS(=O)(=O)c1ccccc1F)Nc1nnc(C(F)(F)F)s1
InChIKey: CFYAWGCJBOSPKX-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 492.5, ALogP 4.23, HBA 7, HBD 2, PSA 101.05, QED 0.38
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: SZKXFLCVDXGWOQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.43, ALogP 3.32, HBA 5, HBD 2, PSA 87.51, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2nc3cc(C)ccc3o2)c1
InChIKey: JRSSJVNHBFIMSU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 3.82, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1
InChIKey: JNEWRCACYCRUNG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.37, ALogP 2.62, HBA 4, HBD 1, PSA 72.11, QED 0.94
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1
InChIKey: IRVJESCRLBTULW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.58, ALogP 4.55, HBA 8, HBD 1, PSA 79.96, QED 0.37
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccccc1
InChIKey: ZTQXZKHEMCRFEP-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc1OC
InChIKey: FAOKGBNOHROHDV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.28, ALogP 5.03, HBA 7, HBD 1, PSA 99.62, QED 0.42
Compound (SMILES): O=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccc(O)c(O)c1
InChIKey: NDLKOZVRJISFAO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.49, ALogP 4.67, HBA 6, HBD 2, PSA 75.35, QED 0.27
Compound (SMILES): CS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: VJLXCXYDRATFPQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.52, ALogP 4.68, HBA 6, HBD 1, PSA 73.05, QED 0.55
Compound (SMILES): Cc1sc2ncnc(NCC3COc4ccccc4O3)c2c1C
InChIKey: WXGIXNLIJQWFLG-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 3378 nM (pChEMBL 5.46999979019165)
Descriptors: MW 327.41, ALogP 3.56, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc2c1nc(NCCO)c1ccccc12
InChIKey: VSWCCNDGUZELDO-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 317.73, ALogP 3.35, HBA 5, HBD 2, PSA 88.29, QED 0.44
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)NCc1ccco1
InChIKey: HHQFBZLIGDMFSP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.95, ALogP 3.15, HBA 6, HBD 1, PSA 105.92, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(NC(=O)c2cccc(O)c2)C1=O)=C\c1ccccc1
InChIKey: OMDGPBKEAHNZFQ-NEOBQEPSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.49, ALogP 3.88, HBA 5, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1ccccc1
InChIKey: GAWGTKRLBLJFBD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.81, ALogP 5, HBA 2, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): Cn1c(=O)c(-c2cccs2)nc2cnc(Oc3ccccc3)nc21
InChIKey: AWTJVFKJCGRYMN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.38, ALogP 3.24, HBA 7, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
InChIKey: NOJMTMIRQRDZMT-ICUWFVKSSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): S=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccccc1
InChIKey: RBHVRUQWYXSOIH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.36, ALogP 5.21, HBA 2, HBD 2, PSA 24.06, QED 0.54
Compound (SMILES): NC(=S)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](OP(=O)([O-])O)[C@H]3O)[C@@H](O)[C@H]2O)c1.[Na+]
InChIKey: RFGBSJGYGUYCBT-WSAHLLBISA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 759.48, ALogP -3, HBA 19, HBD 8, PSA 350.55, QED 0.05
Compound (SMILES): CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccco1
InChIKey: MPCXMZAALKWHSX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.38, ALogP 4.68, HBA 4, HBD 0, PSA 34.2, QED 0.54
Compound (SMILES): O=S1(=O)CCN(c2ccccc2CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)CC1
InChIKey: GGRMGYJJBCRHKM-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 469.61, ALogP 5.26, HBA 3, HBD 2, PSA 68.96, QED 0.37
Compound (SMILES): COCCNc1cc(C)c(C#N)c2nc3ccccc3n12
InChIKey: QWZXDUZFUJTDIE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 280.33, ALogP 2.73, HBA 5, HBD 1, PSA 62.35, QED 0.75
Compound (SMILES): O=C(c1cc(-c2cccc(O)c2)on1)N1CCCCC1
InChIKey: SDTDBHRWDVSUGD-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 272.3, ALogP 2.67, HBA 4, HBD 1, PSA 66.57, QED 0.91
Compound (SMILES): CC(C)(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: DKQYEQBUEUPXIP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.41, ALogP 3.76, HBA 7, HBD 1, PSA 96.17, QED 0.56
Compound (SMILES): CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: BRGIAWZCHYDCLV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.94, ALogP 5.71, HBA 6, HBD 2, PSA 66.91, QED 0.56
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(OC)c3)o2)cc1
InChIKey: ARFCZYBMMZZYSG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 458.54, ALogP 3.81, HBA 7, HBD 1, PSA 114.63, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)c2n[nH]c(S)n2)cc1
InChIKey: FQHKOFCTJHKJLZ-GDNBJRDFSA-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 415.32, ALogP 4.09, HBA 4, HBD 3, PSA 70.67, QED 0.56
Compound (SMILES): Cc1ccc(C2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)o1
InChIKey: AHXPDTWKSROQHD-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 442.27, ALogP 4.72, HBA 5, HBD 1, PSA 83.89, QED 0.58
Compound (SMILES): N#C/C(=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)c1nc2ccccc2s1
InChIKey: FIFSWXQWAAINEY-KAMYIIQDSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.48, ALogP 4.27, HBA 6, HBD 1, PSA 109.98, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc2[nH]c3ccccc3c2c1
InChIKey: NLLKBEGFXZYBFX-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 239.27, ALogP 3.5, HBA 2, HBD 1, PSA 42.09, QED 0.7
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3c(C)noc3C)cc12
InChIKey: NVXJZNVCLABHOV-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 325.37, ALogP 2.45, HBA 6, HBD 2, PSA 92.94, QED 0.7
Compound (SMILES): CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccc(OC)c3OC)C2C1
InChIKey: QZEYXAISMQOCOQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.49, ALogP 2.84, HBA 7, HBD 1, PSA 119.09, QED 0.8
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3cccc(NS(C)(=O)=O)c3)c2c1
InChIKey: DWAGCURLBJQSCC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.53, ALogP 3.66, HBA 6, HBD 3, PSA 109, QED 0.39
Compound (SMILES): COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: HDFKNFUKPSYIGP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.58, ALogP 2.78, HBA 8, HBD 0, PSA 76.38, QED 0.41
Compound (SMILES): COC(=O)C1=NN(C(=O)c2cccc(Br)c2)C(O)(c2ccc(Cl)cc2)C1
InChIKey: SQBIDZGSWLVWJR-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 = 1295 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.68, ALogP 3.32, HBA 5, HBD 1, PSA 79.2, QED 0.75
Compound (SMILES): COc1ccc2oc(=O)c(-c3csc(Nc4cccc(O)c4)n3)cc2c1
InChIKey: DGMUCJVEVOZWBL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 366.4, ALogP 4.37, HBA 7, HBD 2, PSA 84.59, QED 0.52
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
InChIKey: ZDFGBFFUUMQLKE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 412.54, ALogP 3, HBA 7, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(O)cc3O)cs2)cc1OC
InChIKey: BZCDDTCIUBUZQN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.38, ALogP 3.91, HBA 6, HBD 2, PSA 71.81, QED 0.76
Compound (SMILES): CCCCCCC(=O)Cc1cc(OC)c(OC)cc1C=C(C(=O)OCC)C(=O)OCC
InChIKey: ZWRAOJKPZRKLKD-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 434.53, ALogP 4.3, HBA 7, HBD 0, PSA 88.13, QED 0.14
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(O)cc2)CCC1)C(F)(F)F
InChIKey: QJCMMXJULTXAEV-CSKARUKUSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 298.26, ALogP 3.9, HBA 3, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(c1cccnc1)O2
InChIKey: MKTFDGBHXZCTPC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.36, ALogP 2.9, HBA 6, HBD 0, PSA 74.72, QED 0.78
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(CCc4ccccc4)c3n2)c1
InChIKey: YMEUSEFXSUNKGW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.42, ALogP 3.18, HBA 7, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: IANKKUUQOWXLNS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.47, ALogP 2.97, HBA 7, HBD 1, PSA 93.65, QED 0.69
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1C
InChIKey: VJURFCWPUIAOKG-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 448.51, ALogP 3.86, HBA 8, HBD 2, PSA 114.94, QED 0.41
Compound (SMILES): C=CCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: DVABFXXYVAIDBD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 537.4, ALogP 5.21, HBA 7, HBD 1, PSA 107.09, QED 0.3
Compound (SMILES): CCc1ccc2nc(Nc3nc(O)cc(COC)n3)nc(C)c2c1
InChIKey: FOWJZSWMOQJOGI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the absence of phosphate acceptor performed in a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1548, AID1659, AID518, AID813]
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 2.89, HBA 7, HBD 2, PSA 93.05, QED 0.74
Compound (SMILES): O=C(Nc1ccon1)c1cc2c(s1)CCCCCC2
InChIKey: OVJKSYILENMGJN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.36, ALogP 3.65, HBA 4, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)Cc1cccs1
InChIKey: JCUFETFRAJGEOW-CMDGGOBGSA-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 = 1472 nM (pChEMBL 5.829999923706055)
Descriptors: MW 345.45, ALogP 2.03, HBA 4, HBD 3, PSA 70.23, QED 0.45
Compound (SMILES): CC(C)c1nnc(NC(=O)c2cccs2)s1
InChIKey: QHUNHMHRRXNTLK-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 253.35, ALogP 2.98, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1
InChIKey: ONCVVDAUQHOFQK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.56, ALogP 3.38, HBA 7, HBD 1, PSA 108.21, QED 0.5
Compound (SMILES): C=CCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C
InChIKey: VMENVCZAAQCXDC-XFXZXTDPSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 273.29, ALogP 2.14, HBA 4, HBD 0, PSA 59.75, QED 0.48
Compound (SMILES): CCCCOCCCn1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: ITUGWJLIKSGELJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.42, ALogP 4.45, HBA 6, HBD 0, PSA 65.97, QED 0.44
Compound (SMILES): CCO.Nc1nc(N)c2cc(Sc3ccc4ccccc4c3)ccc2n1
InChIKey: KEFLIPWUXAASFO-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 318.41, ALogP 4.1, HBA 5, HBD 2, PSA 77.82, QED 0.58
Compound (SMILES): Cc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=C\c4ccc(N(C)C)cc4)C3=O)n2)cc1
InChIKey: ZWVNMDDIGJJGNI-JJIBRWJFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 464.59, ALogP 6.02, HBA 5, HBD 0, PSA 48.8, QED 0.34
Compound (SMILES): S=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCCC1
InChIKey: CLLDGZJVIZEVBU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.49, ALogP 4.49, HBA 3, HBD 0, PSA 17.4, QED 0.63
Compound (SMILES): O=C1OC(/C(=C\Nc2ccc(F)cc2F)[N+](=O)[O-])c2ccccc21
InChIKey: PFXUTLXEJBWWDG-RIYZIHGNSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.26, ALogP 3.41, HBA 5, HBD 1, PSA 81.47, QED 0.53
Compound (SMILES): N#Cc1nc(-c2cccc3ccccc23)oc1NCCN1CCOCC1
InChIKey: KWBKEIGMVBUGGD-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 348.41, ALogP 3.11, HBA 6, HBD 1, PSA 74.32, QED 0.76
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccc(N(C)C)cc2)n1
InChIKey: ANZQRJDEQQATQH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.42, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)c2ccccc21
InChIKey: FLEADOARBNMRPR-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 = 8846 nM (pChEMBL 5.050000190734863)
Descriptors: MW 547.58, ALogP 4.16, HBA 7, HBD 1, PSA 86.79, QED 0.52
Compound (SMILES): COc1cc(C(=O)Nc2nc3ccc(C)cc3s2)ccc1OCc1c(C)noc1C
InChIKey: PSDGPVYRRASWPG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.49, ALogP 5.05, HBA 7, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): Cc1nc2c(c(=O)n1Cc1ccccc1Cl)c1nc3ccccc3nc1n2Cc1ccco1
InChIKey: LIBZEUIRMKLMMN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 455.91, ALogP 4.95, HBA 7, HBD 0, PSA 78.74, QED 0.38
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2cc3c(s2)CCC3)c1C
InChIKey: OPYAUPOLOMVWLO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.46, ALogP 3.34, HBA 6, HBD 0, PSA 57.53, QED 0.56
Compound (SMILES): CSc1nnc2c3cc(C)ccc3n(Cc3ccccc3)c2n1
InChIKey: HKXVOEHFQHSAGU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 320.42, ALogP 4.06, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): CCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: DXQIPLZMKHLJLK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.53, ALogP 2.77, HBA 6, HBD 2, PSA 101.19, QED 0.64
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)O
InChIKey: LVKWYVRJCVWPCV-MFOYZWKCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 490.92, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.54
Compound (SMILES): CNc1ncnc2c3cc(OC)ccc3n(C)c12
InChIKey: PHCZZAPLQJTKLX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.28, ALogP 2.17, HBA 5, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): Brc1ccc(-c2nc(-c3ccccc3)no2)o1
InChIKey: ZXUVFPYUUUWWMK-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 291.1, ALogP 3.76, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): CC(C)CC(=O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1
InChIKey: RHRSEZQUWLVSHO-MKMNVTDBSA-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 324.21, ALogP 4.2, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): CC1=C(C)C[S+]([O-])N(c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: FSFPBAKZIXJWSY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.41, ALogP 1.15, HBA 4, HBD 1, PSA 86.46, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3cnc(N(C)C)nc3n(C3CC3)c2=O)cc1
InChIKey: FRCGIQYPWFDFJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 2.26, HBA 7, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): Cc1cc(/C=C(/C#N)c2cccc(F)c2)c(C)n1-c1cccnc1
InChIKey: SHQIVXLHSPWONZ-ZDLGFXPLSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.37, ALogP 4.69, HBA 3, HBD 0, PSA 41.61, QED 0.66
Compound (SMILES): O=C(O)CC(CCc1ccccc1)OC1OC(CO)C(O)C(O)C1O
InChIKey: HRYIDVZLDQBLFF-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 356.37, ALogP -0.72, HBA 7, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): CC1=C(SCCC#N)S/C(=C2\SC(C)=C(SCCC#N)S2)S1
InChIKey: WZGZKOJPIUYGCY-BUHFOSPRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.68, ALogP 6.74, HBA 8, HBD 0, PSA 47.58, QED 0.45
Compound (SMILES): Cc1cccc2cc3c(N)c(C(=O)N4CCOCC4)sc3nc12
InChIKey: KIOQMKSRJBIIET-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 327.41, ALogP 2.81, HBA 5, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)Oc1ccccc1
InChIKey: JIILACLXESEYLN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.36, ALogP 3.58, HBA 6, HBD 2, PSA 98.88, QED 0.67