lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1
InChIKey: UTMBAOULEZRHHV-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.44, ALogP 2.85, HBA 9, HBD 2, PSA 106.85, QED 0.67
Compound (SMILES): COc1cc(Nc2nc3ccccc3n3nnnc23)cc(OC)c1OC
InChIKey: DMXXVEJAWUZXIH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.35, ALogP 2.44, HBA 9, HBD 1, PSA 95.69, QED 0.59
Compound (SMILES): COc1cc(C2=Nc3c(c(C)nn3-c3ccccc3)P(=O)(N3CCOCC3)O2)cc(OC)c1OC
InChIKey: MNTUYCXCFPWCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.48, ALogP 3.47, HBA 9, HBD 0, PSA 96.64, QED 0.48
Compound (SMILES): COCC(=O)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: MEPCPABNZYHMAN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 275.35, ALogP 1.16, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CC(C)C
InChIKey: SCAHEYINNGJMHS-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 252.27, ALogP 2.59, HBA 4, HBD 1, PSA 81.47, QED 0.64
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C)cc2)cc1
InChIKey: QFKLAWJMKWHVDP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.56, ALogP 4.24, HBA 7, HBD 1, PSA 73.97, QED 0.41
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: AZDRWROIXARTCX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.32, ALogP 3.22, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1ccncc1
InChIKey: IBXQASRNSVVFOE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.45, ALogP 4.32, HBA 3, HBD 0, PSA 50.27, QED 0.5
Compound (SMILES): COc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1
InChIKey: DPXOUDJQNZBQJH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.48, ALogP 4.75, HBA 5, HBD 2, PSA 91.59, QED 0.48
Compound (SMILES): C=CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1C1CCCCC1
InChIKey: SHVONYRICFKNNU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.59, ALogP 4.74, HBA 7, HBD 1, PSA 77.63, QED 0.41
Compound (SMILES): O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1
InChIKey: ZQYYRVATCGUOIA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.77, ALogP 3.38, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): COc1ccccc1N=C(N)Nc1nc(O)cc(CSc2ccc(C)cc2)n1
InChIKey: OCCMCRFIERZTBE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.49, ALogP 3.85, HBA 6, HBD 3, PSA 105.65, QED 0.33
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccc(Cl)cc2Cl)o1
InChIKey: UZTPTHLHHOUUJL-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 497.17, ALogP 6.5, HBA 6, HBD 0, PSA 70.15, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OC
InChIKey: FZCBMOCOLVJJPS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.52, ALogP 4.42, HBA 6, HBD 2, PSA 89.8, QED 0.57
Compound (SMILES): O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1ccc(O)cc1
InChIKey: PXSNAKLGEOSNHV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.34, ALogP 3.08, HBA 5, HBD 1, PSA 83.68, QED 0.69
Compound (SMILES): CC(=O)OC1=Cc2c(ccc3ccc(=O)oc23)OC1(C)C
InChIKey: UVBZFDCLNGBKMT-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 286.28, ALogP 2.87, HBA 5, HBD 0, PSA 65.74, QED 0.6
Compound (SMILES): O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1ccncc1
InChIKey: QWNBYHIXRNOAAV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 0.92, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc(F)cc2)CC2CCCO2)ccc1-n1cnnn1
InChIKey: KMZUCNRCLDCUML-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 431.49, ALogP 2.48, HBA 7, HBD 0, PSA 90.21, QED 0.57
Compound (SMILES): CC(C)C(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1
InChIKey: JCTRMTIKZOFMCI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.46, ALogP 3.35, HBA 6, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): CCc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)cc1
InChIKey: GRGDMSKLGRQUKH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.98, ALogP 6, HBA 2, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: LNGLAVNYIGVDPC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.89, ALogP 3.71, HBA 4, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): COc1cc(NC(=O)c2ncn(-c3ccccc3)n2)cc(OC)c1
InChIKey: AZYHESDOSFIOBP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.34, ALogP 2.54, HBA 6, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1CC(c1ccccc1)c1ccccc1
InChIKey: OJCNLBWMVLAYRR-LPDXNUGJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.5, ALogP 0.65, HBA 7, HBD 4, PSA 110.46, QED 0.52
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1C(=O)C=C(C)C
InChIKey: JEDBBFHVVHKMKS-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 288.3, ALogP 2.96, HBA 5, HBD 0, PSA 65.74, QED 0.49
Compound (SMILES): CCCn1c(-c2cccs2)nc2nc3ccccc3nc21
InChIKey: SULGCZFRLYWVSU-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 294.38, ALogP 4.12, HBA 5, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)cc2c1
InChIKey: KYIWUANOGAVPOM-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 484.52, ALogP 3.81, HBA 10, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(OCC)cc1
InChIKey: QCDDDMHMNDLHGR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.84, ALogP 5.21, HBA 5, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1OC
InChIKey: DVLIRFZIIUHNIN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 18870 nM (pChEMBL 4.71999979019165)
Descriptors: MW 363.32, ALogP 2.64, HBA 7, HBD 1, PSA 90.64, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)c(OC)c1
InChIKey: IQIONMPTIMNSRZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.47, ALogP 3.55, HBA 8, HBD 1, PSA 104.7, QED 0.41
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1
InChIKey: QHSJZVXFOLCMGE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 496.03, ALogP 3.18, HBA 6, HBD 2, PSA 100.88, QED 0.58
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(C)Cc1cccc(OC)c1OC
InChIKey: YIVLJDZAIJIBPG-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 403.44, ALogP 3.08, HBA 7, HBD 1, PSA 103.17, QED 0.51
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3ccc4c(c3)OCO4)nn12
InChIKey: PSCSEHGLXNXJPF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.27, ALogP 1.41, HBA 7, HBD 1, PSA 90.64, QED 0.77
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)nc2-c2ccc(OC)cc2)cc1
InChIKey: VOTWUZHTGPQUOA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.58, ALogP 5.16, HBA 8, HBD 1, PSA 103.3, QED 0.25
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1cccc(Br)c1
InChIKey: YBGCNSJTXNYMLK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.35, ALogP 6.19, HBA 5, HBD 1, PSA 65.78, QED 0.43
Compound (SMILES): COc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2Cl)cc1
InChIKey: KUECPWNWZRYTTF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.85, ALogP 4.5, HBA 7, HBD 1, PSA 82.18, QED 0.51
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: ZJQKJHDPNSOBAC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.43, ALogP 5.83, HBA 3, HBD 1, PSA 55.13, QED 0.43
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: HKSAPDLSBQYKJI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.45, ALogP 5.12, HBA 7, HBD 1, PSA 90.25, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)c(C)c1
InChIKey: BWKKUEBLOTTZMO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.42, ALogP 4.74, HBA 4, HBD 1, PSA 64.36, QED 0.72
Compound (SMILES): Cc1cc2ccc(C)c(C)c2nc1SCC(=O)c1cccs1
InChIKey: KWRWIMLSPOQHJL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 327.47, ALogP 5.2, HBA 4, HBD 0, PSA 29.96, QED 0.49
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)c(=O)c2ccccc21)Nc1ccc(F)cc1F
InChIKey: LRGBNWVDVRCBAR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 598.56, ALogP 3.79, HBA 8, HBD 2, PSA 120.66, QED 0.28
Compound (SMILES): Cc1c(C#N)c(O)nc(O)c1N=Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WVIPTGNFFZTKHS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.33, ALogP 1.74, HBA 8, HBD 3, PSA 162.02, QED 0.72
Compound (SMILES): COc1ccc(N2C(=O)CC(NCCNc3ccc([N+](=O)[O-])cn3)C2=O)cc1
InChIKey: KWZWAXKMKFYXPO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.38, ALogP 1.33, HBA 8, HBD 2, PSA 126.7, QED 0.3
Compound (SMILES): O=C(NC1CCCCCCC1)c1cc(COc2ccc3ncccc3c2)on1
InChIKey: CUYIDLFZPOFPFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.46, ALogP 4.64, HBA 5, HBD 1, PSA 77.25, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(NC(=O)/C=C/c2cnn(C)c2C)c(C(=O)OCC)c1C
InChIKey: JJBCWTFFJJNDAW-CMDGGOBGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.48, ALogP 3.1, HBA 8, HBD 1, PSA 99.52, QED 0.56
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5ccc(OC)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LPVXJDJLLYCXRF-FKLOLKIJSA-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 700.84, ALogP 6.03, HBA 7, HBD 1, PSA 106.1, QED 0.18
Compound (SMILES): Cc1c(-c2nc(N)nc(Nc3ccc(F)cc3)n2)oc2ccccc12
InChIKey: UXYJKRZHUCDGEH-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 335.34, ALogP 4.06, HBA 6, HBD 2, PSA 89.86, QED 0.59
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: MPEORVGCTDYFEL-IBGZPJMESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.4, ALogP 3.41, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): Cc1cc(OC(=O)c2ccco2)c2c3c(c(=O)oc2c1)CCC3
InChIKey: GNVMAYLULBCWMI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.31, ALogP 3.4, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2Cc3ccccc3C2)CC1.O=C(O)C(=O)O
InChIKey: SPBXBASPUKKIKF-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.45, ALogP 1.51, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CC1=NN(c2nc3ccccc3[nH]2)C(=O)/C1=C/N(C)C
InChIKey: ZBRXMKUILZNZLR-CSKARUKUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.31, ALogP 1.73, HBA 4, HBD 1, PSA 64.59, QED 0.84
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc(NCC2CCCO2)n1
InChIKey: BIXFAKJKVRUCNU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.32, ALogP 3.75, HBA 4, HBD 1, PSA 47.04, QED 0.93
Compound (SMILES): CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIKey: XDMOGFJWCPAWIM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.38, ALogP 1.44, HBA 7, HBD 1, PSA 73.85, QED 0.76
Compound (SMILES): Cc1cc(C)c(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1C
InChIKey: JLVPESOYIOWMMX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.4, ALogP 3.5, HBA 5, HBD 1, PSA 96.26, QED 0.62
Compound (SMILES): O=C1C=C(O)CC(c2cccs2)C1
InChIKey: FLXYAARDDKWMSF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 194.25, ALogP 2.64, HBA 3, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): O=C(CCNc1ccc(Cl)c(C(F)(F)F)c1)c1ccco1
InChIKey: VCKSJBOWPFMYJH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.69, ALogP 4.64, HBA 3, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCC2
InChIKey: UNUWHKZZVYFJEQ-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 301.34, ALogP 1.82, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): Cc1n[nH]c2c1C(c1ccccc1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: RMOGVYWVBUZBNW-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 307.4, ALogP 4.57, HBA 3, HBD 2, PSA 61.27, QED 0.81
Compound (SMILES): CCN(CC)c1ccc(C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: UVUALJZNPFVGML-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.47, ALogP 3.78, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)s1
InChIKey: NNZWCNMLHBFTKG-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 376.28, ALogP 5.29, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): O=C1CC(/C=C/c2ccccn2)=Nc2ccccc2N1
InChIKey: ZJTPOKXZPVVMEY-CMDGGOBGSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.3, ALogP 3.21, HBA 3, HBD 1, PSA 54.35, QED 0.9
Compound (SMILES): Cc1ccccc1C(OCC(O)CN1CCN(CCO)CC1)c1ccccc1.O=C(O)C(=O)O
InChIKey: WYKOVGNAIGCROE-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  80150 nM (pChEMBL 4.0960001945495605)
Descriptors: MW 384.52, ALogP 2.07, HBA 5, HBD 2, PSA 56.17, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccc(OCC)cc2)nc1C
InChIKey: KDUGEUHYPWUUNK-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 301.35, ALogP 3.1, HBA 6, HBD 1, PSA 73.34, QED 0.83
Compound (SMILES): O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCCO2
InChIKey: BULYUVRRUHMFDE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1510 nM (pChEMBL 5.821000099182129)
Descriptors: MW 347.35, ALogP 2.49, HBA 7, HBD 1, PSA 103.59, QED 0.5
Compound (SMILES): CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12
InChIKey: SFHKWMHJVSCOSC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.85, ALogP 2.85, HBA 5, HBD 1, PSA 56.92, QED 0.86
Compound (SMILES): Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(C)c2)cc1
InChIKey: FEFUHDSAMRLFFM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.49, ALogP 5.57, HBA 1, HBD 1, PSA 36.1, QED 0.48
Compound (SMILES): O=C(NCc1nnc2c3ccccc3c(-c3ccccc3)nn12)c1ccccc1Cl
InChIKey: IXOLVPLZRGUOQT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.87, ALogP 4.53, HBA 5, HBD 1, PSA 72.18, QED 0.47
Compound (SMILES): COc1ccc(-c2oc3ncnc(NCCCN(C)C)c3c2-c2ccc(OC)cc2)cc1
InChIKey: XIUAANLDHNUJQU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.52, ALogP 4.94, HBA 7, HBD 1, PSA 72.65, QED 0.38
Compound (SMILES): COc1cccc(-c2ccc3ncnc(N(C)Cc4ccco4)c3c2)c1
InChIKey: XRFQRJXLBUIRJS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.4, ALogP 4.53, HBA 5, HBD 0, PSA 51.39, QED 0.53
Compound (SMILES): C=CCc1ccc(OCCOCCOc2cccc3ccc(C)nc23)c(OC)c1.O=C(O)C(=O)O
InChIKey: TZRQDXKZIJETAK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.48, ALogP 4.75, HBA 5, HBD 0, PSA 49.81, QED 0.35
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4ccccc4n4cnnc34)CC2)c1
InChIKey: XKFZLNBKFCWFOY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.39, ALogP 3.62, HBA 6, HBD 0, PSA 49.56, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: QKSPWFPAPSSNHJ-FMIVXFBMSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 2072 nM (pChEMBL 5.684000015258789)
Descriptors: MW 335.36, ALogP 3.46, HBA 5, HBD 1, PSA 70.75, QED 0.58
Compound (SMILES): CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1cccc2nsnc12
InChIKey: KDWMLEMELYEDFA-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 390.49, ALogP 1.67, HBA 6, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): Fc1ccc(Oc2nc(-c3ccccc3)nnc2C(F)(F)F)cc1
InChIKey: ZCXCSWSVWOMVAN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 335.26, ALogP 4.49, HBA 4, HBD 0, PSA 47.9, QED 0.66
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2.O=C(O)C(=O)O
InChIKey: OVNRRRSEWAJPJZ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  2410.93 nM (pChEMBL 5.618000030517578)
Descriptors: MW 441.64, ALogP 5.12, HBA 4, HBD 2, PSA 61.44, QED 0.54
Compound (SMILES): CCCCC(=O)NN/C=C1\C(=O)NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O
InChIKey: GIMRAXJXHOXXLC-WYMLVPIESA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 418.45, ALogP 1.02, HBA 7, HBD 3, PSA 126.07, QED 0.29
Compound (SMILES): Oc1ccccc1N=Nc1ccccc1O
InChIKey: JFEVWPNAOCPRHQ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 214.22, ALogP 3.51, HBA 4, HBD 2, PSA 65.18, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)s1
InChIKey: RVDGYJRNXYSZRV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.87, ALogP 4.95, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(=O)Nc1cccc(-c2cn3ccccc3n2)c1
InChIKey: ROICFDUVGLCHBN-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 251.29, ALogP 2.96, HBA 3, HBD 1, PSA 46.4, QED 0.76
Compound (SMILES): Cc1ccc(C(O)CN2C3=NCCN3c3ccccc32)cc1.Cl
InChIKey: IANFQOJFGLCACC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.37, ALogP 2.72, HBA 4, HBD 1, PSA 39.07, QED 0.95
Compound (SMILES): Cc1sc(-n2c(C)cc(C=C3C(=O)NC(=O)NC3=O)c2C)c(C#N)c1C
InChIKey: ULYMHXZNQJXOGF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 2.39, HBA 6, HBD 2, PSA 103.99, QED 0.63
Compound (SMILES): COC(=O)C(O)C1C(C)(C)C(OC(C)=O)C2CC3=C4CC(=O)OC(c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIKey: LUDUHKJIKKLONS-FSUYCJJOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.6, ALogP 3.7, HBA 9, HBD 1, PSA 129.34, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1
InChIKey: YYSGHHHBVNUYTR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.6, ALogP 2.44, HBA 5, HBD 1, PSA 96.02, QED 0.6
Compound (SMILES): COc1ccc(-n2c(/C=C/c3cccc4ccccc34)nc3ccccc3c2=O)cc1Cl
InChIKey: KSWGQJDMCOXJFK-DTQAZKPQSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 438.91, ALogP 6.37, HBA 4, HBD 0, PSA 44.12, QED 0.33
Compound (SMILES): C=CCN1C=C/C(=C\C=C(C#N)C#N)c2ccccc21
InChIKey: VXGCBVDPCCTFNU-OVCLIPMQSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 259.31, ALogP 3.56, HBA 3, HBD 0, PSA 50.82, QED 0.62
Compound (SMILES): COc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1
InChIKey: PLTPHRYKGAOSQI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.54, ALogP 2.44, HBA 5, HBD 0, PSA 76.15, QED 0.6
Compound (SMILES): O=C(CCc1nc(-c2ccccc2F)no1)NC1CCN(Cc2ccccc2)CC1
InChIKey: JYQCEJOPNNITLN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.48, ALogP 3.59, HBA 5, HBD 1, PSA 71.26, QED 0.65