lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NCCc1ccccc1
InChIKey: WSOOLCYYXFLWMK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.5, ALogP 3.6, HBA 5, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): NNc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1
InChIKey: HRTJDFZRPAYGEZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 341.21, ALogP 3.86, HBA 4, HBD 2, PSA 63.83, QED 0.56
Compound (SMILES): O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C2c3ccccc3C=NN21
InChIKey: VAUGOAYTZBTVGM-KORDQABASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.9, ALogP 4.1, HBA 5, HBD 0, PSA 70.05, QED 0.44
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nc(O)c2c(C(F)(F)F)cc(-c3cccs3)nc2n1
InChIKey: SHWHSPKJKVYENT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.53, ALogP 5.61, HBA 8, HBD 2, PSA 97.23, QED 0.25
Compound (SMILES): Nc1cc(=O)[nH]c(=O)n1Cc1ccco1
InChIKey: GHRQDNKXGRCCNU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 207.19, ALogP -0.24, HBA 5, HBD 2, PSA 94.02, QED 0.71
Compound (SMILES): COc1cc(-c2[nH]c(C(=O)NC3CCCCC3)cc3c4ccccc4nc2-3)cc(OC)c1OC
InChIKey: FXHLHJGGCCHNCE-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 459.55, ALogP 5.42, HBA 5, HBD 2, PSA 85.47, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIKey: PKFBJSDMCRJYDC-GEZSXCAASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.67, ALogP 6.45, HBA 3, HBD 2, PSA 66.4, QED 0.23
Compound (SMILES): O=C(Oc1ccc(-c2nnco2)cc1)N1CCOCC1
InChIKey: NLOHTQAYXWBHKO-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 275.26, ALogP 1.57, HBA 6, HBD 0, PSA 77.69, QED 0.83
Compound (SMILES): CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1
InChIKey: ONCVVDAUQHOFQK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.56, ALogP 3.38, HBA 7, HBD 1, PSA 108.21, QED 0.5
Compound (SMILES): CCOc1cc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCOC(C)C)ccc1O
InChIKey: WBHADDZZYQFEGG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 465.55, ALogP 4.56, HBA 6, HBD 3, PSA 107.91, QED 0.4
Compound (SMILES): CC(NC(=O)COc1ccc(Br)cc1)C(=O)O
InChIKey: MAJFQXLXQDSVCT-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 = 10 nM (pChEMBL 8)
Descriptors: MW 302.12, ALogP 1.42, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: IKAVYNIGWKBDFC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.32, ALogP 3.26, HBA 3, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2CCc2ccccc2)n(C)c1=O
InChIKey: JYQNFQXKXIGFQC-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.01, ALogP 2.65, HBA 8, HBD 0, PSA 68.3, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: OZWQYWGPPMUKFI-BVAGGSTKSA-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 497.51, ALogP 5.44, HBA 4, HBD 2, PSA 67.79, QED 0.43
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccc(F)cc3)c2C)N=C1C
InChIKey: BFNYWCBWRCTEMR-LICLKQGHSA-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 354.38, ALogP 4.03, HBA 5, HBD 1, PSA 63.82, QED 0.85
Compound (SMILES): Cc1ccccc1N(Cc1cc(O)nc2ccccc12)C(=O)CCl
InChIKey: YCMKUUSZXJGCLL-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 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.81, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc(-c3cccc(C)c3)no2)CC1
InChIKey: FJWDHQWFOCLKHN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.39, ALogP 2.32, HBA 6, HBD 0, PSA 71.7, QED 0.86
Compound (SMILES): COc1ccc(OCC(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1
InChIKey: UCMOLHKBDUPFHL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.93, ALogP 3.08, HBA 6, HBD 2, PSA 72.06, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1Br)c1ccc2nc(N3CCCCC3)sc2c1
InChIKey: IZHCMGUXKUBKJM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.37, ALogP 4.98, HBA 4, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): C=CCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C
InChIKey: VMENVCZAAQCXDC-XFXZXTDPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.29, ALogP 2.14, HBA 4, HBD 0, PSA 59.75, QED 0.48
Compound (SMILES): N#Cc1ccsc1NC(=O)CSc1nnnn1-c1ccc(O)cc1
InChIKey: JXLMHDUFDHTWDF-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 358.41, ALogP 2.03, HBA 9, HBD 2, PSA 116.72, QED 0.67
Compound (SMILES): CCCCOCCCn1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: ITUGWJLIKSGELJ-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 350.42, ALogP 4.45, HBA 6, HBD 0, PSA 65.97, QED 0.44
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccco1
InChIKey: KDVFQNOKIVNOAB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.3, ALogP 4.48, HBA 4, HBD 1, PSA 68.27, QED 0.6
Compound (SMILES): CCOC(=O)NC(=O)C(=CNc1cccc(C)c1)C(=O)NC(=O)OCC
InChIKey: BAKDMPGRRSERSX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.37, ALogP 1.84, HBA 7, HBD 3, PSA 122.83, QED 0.4
Compound (SMILES): O=C(CSCCO)Nc1ccc(C2CCCCC2)cc1
InChIKey: MLMYFSLCGJWPBN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.43, ALogP 3.4, HBA 3, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): O=C(c1cccc(C(=O)N2CCN(c3ccccc3F)CC2)c1)N1CCN(c2ccccc2F)CC1
InChIKey: QNZGUNGGVSEQRN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.55, ALogP 3.89, HBA 4, HBD 0, PSA 47.1, QED 0.56
Compound (SMILES): O=C(c1cc2c(nc1O)CCCC2)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F
InChIKey: JZKCGDZNFJSNQO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.51, ALogP 5.07, HBA 3, HBD 2, PSA 69.22, QED 0.46
Compound (SMILES): COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: NNKBITUGJPDKGJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.03, ALogP 4.67, HBA 6, HBD 0, PSA 66.92, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1
InChIKey: OILQRYVUKMDUKO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.3, ALogP 3.76, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): CC(C)CN1CCC2(CC1)CCN(C(=O)c1ccco1)CC2
InChIKey: JXYZZFMUPVXKTR-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.43, ALogP 3.25, HBA 3, HBD 0, PSA 36.69, QED 0.86
Compound (SMILES): O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Br)s1
InChIKey: ATAYERQFWXOBIJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.33, ALogP 4.3, HBA 4, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): NCc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: XTFNBGUXOKGTDK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.26, ALogP 2.95, HBA 3, HBD 1, PSA 52.05, QED 0.73
Compound (SMILES): NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2
InChIKey: QCHIGBHWDRWEJS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 270.29, ALogP 1.37, HBA 4, HBD 1, PSA 82.28, QED 0.85
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)c1
InChIKey: JKNZXOHQRYMODS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 528.57, ALogP 2.85, HBA 8, HBD 2, PSA 120.66, QED 0.36
Compound (SMILES): O=C(NCCCc1ccccc1)c1cnc2n(c1=O)CCS2
InChIKey: OPQTYEFBCWNNLJ-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 315.4, ALogP 1.71, HBA 5, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nnc3c4ccccc4n(CC(=O)O)c3n2)CC1
InChIKey: NHDSBTZNMZBTRI-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 492.56, ALogP 2.51, HBA 9, HBD 1, PSA 113.68, QED 0.39
Compound (SMILES): CCCCC(CC)C(=O)NCc1ccccc1OC
InChIKey: DGHXBLQDTBOMPC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.38, ALogP 3.53, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=S(=O)(CCn1cccc1)CCn1cccc1
InChIKey: ROIGGGZDNSDSJL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 252.34, ALogP 1.4, HBA 4, HBD 0, PSA 44, QED 0.78
Compound (SMILES): Cc1cc(Br)ccc1NCc1ccccn1.O=C(O)C(=O)O
InChIKey: RHMNSLSTMMBZSZ-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 277.17, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.92
Compound (SMILES): O=C(NCc1ccccc1)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl
InChIKey: HALLRABCFJVWOR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.87, ALogP 3.17, HBA 5, HBD 1, PSA 89.02, QED 0.62
Compound (SMILES): Cc1cc(OCC(=O)c2ccc(F)cc2)ccc1N1C(=O)CCC1=O
InChIKey: KNVFPFDZFSEMBP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 341.34, ALogP 3.05, HBA 4, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): c1c[nH]c(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
InChIKey: PWBGPHVFGDQYNG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 345.36, ALogP 3.36, HBA 6, HBD 2, PSA 84.95, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC(c1ccccc1)c1ccco1
InChIKey: YPKZONTUWJSOQS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.37, ALogP 4.1, HBA 3, HBD 0, PSA 50.52, QED 0.66
Compound (SMILES): COc1ccccc1-n1c(O)nc2c(C(N)=O)nc(CC(C)C)nc21
InChIKey: RHCGHKASEVWCKZ-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 341.37, ALogP 1.83, HBA 7, HBD 2, PSA 116.15, QED 0.73
Compound (SMILES): CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1
InChIKey: PUMIUFUSJOVJKD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.47, ALogP 1.76, HBA 7, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): CCO.Nc1nc(N)c2cc(Sc3ccc4ccccc4c3)ccc2n1
InChIKey: KEFLIPWUXAASFO-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 318.41, ALogP 4.1, HBA 5, HBD 2, PSA 77.82, QED 0.58
Compound (SMILES): N=c1c2ccccc2[nH]c(=S)n1-c1ccc(Cl)cc1
InChIKey: ZQICQJPYDAPXJJ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 6217.53 nM (pChEMBL 5.210000038146973)
Descriptors: MW 287.78, ALogP 3.82, HBA 3, HBD 2, PSA 44.57, QED 0.66
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)COc3ccc4ccccc4c3)c2)c(C)c1
InChIKey: FBLPRIHDVHTOEZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 474.58, ALogP 5.58, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): Cc1cnn(C(S)=NCc2ccc(Cl)cc2)c1
InChIKey: ZUJCUEIOIFKOOY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.77, ALogP 3.18, HBA 3, HBD 1, PSA 30.18, QED 0.5
Compound (SMILES): CCCCCSc1nnc(-c2ccccc2N)c(O)n1
InChIKey: RBFIZQCOXQHOEL-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 290.39, ALogP 3.11, HBA 6, HBD 2, PSA 84.92, QED 0.48
Compound (SMILES): Cc1ccc(C(C)NC(=O)/C(C#N)=C\c2c(C)[nH]c3ccccc23)cc1
InChIKey: CRALVCOOXRQCDE-PDGQHHTCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 4.57, HBA 2, HBD 2, PSA 68.68, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCCC3)c3ccccc3n2)s1
InChIKey: FOPCJACNGCGECH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.43, ALogP 4.51, HBA 3, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): Cc1ccc2nc(-c3cccs3)oc(=O)c2c1
InChIKey: FXCBAGCPTOYYJE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.29, ALogP 3.22, HBA 4, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): COc1ccc(CN2CCSCC2)cc1C
InChIKey: GEBUVBKIJYIDIV-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 237.37, ALogP 2.55, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1Cl)Nc1ccc2c(c1)OCCO2
InChIKey: ZZPQJNOQWWXZFH-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 403.85, ALogP 2.82, HBA 8, HBD 1, PSA 91.16, QED 0.65
Compound (SMILES): Cc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=C\c4ccc(N(C)C)cc4)C3=O)n2)cc1
InChIKey: ZWVNMDDIGJJGNI-JJIBRWJFSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.59, ALogP 6.02, HBA 5, HBD 0, PSA 48.8, QED 0.34
Compound (SMILES): COc1cccc(CNCCc2c[nH]c3ccccc23)c1
InChIKey: BNHZZSKSDXENCK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.37, ALogP 3.51, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): COCC(C)N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N
InChIKey: RRTLQLMETYGRNS-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: DiI Quencher Assay Measured in Biochemical System Using Plate Reader - 2085-08_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 363.87, ALogP 3.01, HBA 6, HBD 1, PSA 68.45, QED 0.88
Compound (SMILES): COc1ccc2nc(NC(=O)CCc3nc(-c4ccccc4F)no3)sc2c1
InChIKey: AVUHWJQQTKZRSW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 36623.5 nM (pChEMBL 4.440000057220459)
Descriptors: MW 398.42, ALogP 4.07, HBA 7, HBD 1, PSA 90.14, QED 0.53
Compound (SMILES): S=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCCC1
InChIKey: CLLDGZJVIZEVBU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.49, ALogP 4.49, HBA 3, HBD 0, PSA 17.4, QED 0.63
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccc(Cl)c1
InChIKey: ZIBNVGXCZYAFJE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  71820 nM (pChEMBL 4.144000053405762)
Descriptors: MW 335.81, ALogP 4.23, HBA 3, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1OC(=O)c1ccco1
InChIKey: RAQFMTVMAYXSFG-BTHBKKPGSA-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 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 516.56, ALogP 3.3, HBA 10, HBD 1, PSA 151.69, QED 0.26
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1
InChIKey: OAPYRQDHVKNBSF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.48, ALogP 1.77, HBA 6, HBD 0, PSA 87, QED 0.54
Compound (SMILES): C[C@H](N)c1nnc(SCC(=O)N(C)C)o1.Cl
InChIKey: BEXKKIWUAFIXJI-JEDNCBNOSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 230.29, ALogP 0.27, HBA 6, HBD 1, PSA 85.25, QED 0.75
Compound (SMILES): CCc1c(C)nc2nnc(-c3ccccc3C)n2c1O
InChIKey: JCJBYLJVGKZCJZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.32, ALogP 2.68, HBA 5, HBD 1, PSA 63.31, QED 0.78
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccccc1Cl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: UPGUJBJVCUXPOL-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 534.86, ALogP 3.93, HBA 5, HBD 2, PSA 93.73, QED 0.36
Compound (SMILES): CNc1ccnc(-c2cccc(NS(C)(=O)=O)c2)n1
InChIKey: GTUGHYFBXZAALS-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 278.34, ALogP 1.56, HBA 5, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): Cc1nc(NNC(=O)c2ccc(Cl)cc2Cl)cc(-c2ccccc2)n1
InChIKey: DLSHLMVPPWSRLA-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 373.24, ALogP 4.52, HBA 4, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): O=S(=O)(c1ccccc1F)N(Cc1ccco1)Cc1nnc(-c2ccccc2Br)o1
InChIKey: HZDPTKWJPKSCBT-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 492.33, ALogP 4.62, HBA 6, HBD 0, PSA 89.44, QED 0.37
Compound (SMILES): Cc1cc(C)nc(CCNC(=O)c2cc(COc3ccccc3)on2)n1
InChIKey: VWJHNWIQPMRUAF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.39, ALogP 2.63, HBA 6, HBD 1, PSA 90.14, QED 0.7
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(CCC(=O)O)c(O)n1
InChIKey: FGWCPNXKBJISBY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.86, ALogP 2.3, HBA 8, HBD 3, PSA 134.53, QED 0.56
Compound (SMILES): O=c1ccc(/C=C/c2ccccc2)nn1Cc1ccc(F)cc1
InChIKey: JZKNTPNSXNSIBW-DHZHZOJOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.34, ALogP 3.6, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): COc1cccc2c1cc1c(=O)n(CC(=O)NCCCN3CCN(C)CC3)nc(C)n12
InChIKey: NYVVSEDDZAFGGM-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 426.52, ALogP 0.72, HBA 8, HBD 1, PSA 84.11, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(C(CCN)C2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: WUWIKNADHIFLGU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 275.44, ALogP 4.49, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CCOc1ccccc1N=C(S)N1CCCCCC1
InChIKey: HUQLWAMWGBOBTJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.42, ALogP 3.88, HBA 2, HBD 1, PSA 24.83, QED 0.52
Compound (SMILES): CCSc1cc(N2CCCC2)nc(-c2ccc(Cl)cc2)n1
InChIKey: ZXEOCKPUJOLSPH-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P50591
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that potentiate TRAIL-induced apoptosis in PPC-1 cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1443, AID1447, AID1640]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.86, ALogP 4.51, HBA 4, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): O=C1OC(/C(=C\Nc2ccc(F)cc2F)[N+](=O)[O-])c2ccccc21
InChIKey: PFXUTLXEJBWWDG-RIYZIHGNSA-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 = 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): O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2ccccc2c1
InChIKey: SGXPMUXCSGOXQW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.83, ALogP 4.24, HBA 4, HBD 1, PSA 71.95, QED 0.59
Compound (SMILES): Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: VYPYUHDFKSSIRW-GFMRDNFCSA-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 494.94, ALogP 6.39, HBA 6, HBD 2, PSA 111.89, QED 0.17
Compound (SMILES): CN(C)CCN(C(=O)c1ccco1)c1nc2c(F)cc(F)cc2s1
InChIKey: GDCFAQOLCNXVHK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.38, ALogP 3.38, HBA 5, HBD 0, PSA 49.58, QED 0.71
Compound (SMILES): Cc1ccc(-n2c3nc(=O)n(C)c(=O)c-3cc3ccccc32)c(C)c1
InChIKey: WXQSMIQDDGETPM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.38, ALogP 2.81, HBA 5, HBD 0, PSA 56.89, QED 0.5
Compound (SMILES): S=C(NC1CC1)NC1CCCc2ccccc21
InChIKey: AESGCLUMDXCWSQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 246.38, ALogP 2.69, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): N#Cc1nc(-c2cccc3ccccc23)oc1NCCN1CCOCC1
InChIKey: KWBKEIGMVBUGGD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.41, ALogP 3.11, HBA 6, HBD 1, PSA 74.32, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1
InChIKey: DRXNUKRBLPIKII-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.58, ALogP 4.28, HBA 6, HBD 2, PSA 104.29, QED 0.56
Compound (SMILES): O=C(Nc1ccc2nc(C3CC3)n(Cc3ccc(F)cc3)c(=O)c2c1)c1ccco1
InChIKey: NGJSBDNGVRYJRC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.41, ALogP 4.31, HBA 5, HBD 1, PSA 77.13, QED 0.54
Compound (SMILES): Cc1nc(O)c2c(-c3cccs3)csc2n1
InChIKey: SVVXRASHNTXIFF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.33, ALogP 3.43, HBA 5, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: ITKAVODFGUNUEZ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.85, ALogP 0.54, HBA 5, HBD 2, PSA 106.34, QED 0.8