lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccc2c(c1)OCO2
InChIKey: FGGKTXOIFZTBKE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.36, ALogP 3.49, HBA 6, HBD 1, PSA 65.5, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)NC1=O
InChIKey: GZGZRNVWFMRFIZ-XFFZJAGNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 335.84, ALogP 3.32, HBA 5, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): COc1ccc2nc(NC(=O)c3cnccn3)sc2c1
InChIKey: IFJFOLOYHFRQBP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.32, ALogP 2.35, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC)c1OC
InChIKey: HQRXJYKGUASHGB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.48, ALogP 5.5, HBA 5, HBD 1, PSA 56.37, QED 0.47
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)c1
InChIKey: XWJSUGNRKCJMLM-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 326.27, ALogP 2.67, HBA 4, HBD 1, PSA 60.33, QED 0.94
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1
InChIKey: PXUMPNLLASGJTF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 440.34, ALogP 4.71, HBA 4, HBD 1, PSA 48.72, QED 0.64
Compound (SMILES): Clc1c(CSc2nc3ccccc3o2)nc2sccn12
InChIKey: OTIAKHIRDYQMPT-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 321.81, ALogP 4.48, HBA 6, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(Cc3ccc4c(c3)C(C)=CC(C)(C)N4)cc21
InChIKey: ADHZMOYUJKFKSE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.53, ALogP 6.49, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)NC(=S)N1C1CC1
InChIKey: YEMXKKMGKCBDKO-PTNGSMBKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.43, ALogP 2.51, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): CCC1(CC)Nc2ccccc2C(=O)N1c1ccc(NC(C)=O)cc1
InChIKey: RSYOALNNZCKYHE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.42, ALogP 4.23, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cc1ccc(CCNC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3c2=O)cc1
InChIKey: MACGOBJFHRAXCH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 489.6, ALogP 4.23, HBA 4, HBD 3, PSA 108.13, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1C
InChIKey: CBPDUQRVRQXSMB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.52, ALogP 3.22, HBA 8, HBD 1, PSA 110.43, QED 0.41
Compound (SMILES): FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12
InChIKey: SUUMKHOVGVYGOP-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 380.78, ALogP 5.1, HBA 5, HBD 0, PSA 43.08, QED 0.48
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)NNC(=O)[C@H]2C[C@@H]2c2ccccc2)c1
InChIKey: QGDRNCHWOHJTLS-SJORKVTESA-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 399.47, ALogP 2.14, HBA 5, HBD 3, PSA 88.69, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1Cl)/C(Cl)=C(\Cl)[S+]([O-])c1ccccc1
InChIKey: QDVKVCVAEINLGA-YPKPFQOOSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.68, ALogP 4.73, HBA 2, HBD 1, PSA 52.16, QED 0.62
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: MKANGCOFGPCQGK-CQSZACIVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.86, ALogP 2.75, HBA 7, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): CNC(=O)c1nnsc1[S+]([O-])c1ccc(Cl)cc1
InChIKey: QUIPMCDJRFFKGK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.78, ALogP 1.72, HBA 5, HBD 1, PSA 77.94, QED 0.88
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)c(C)o2)cc1OC
InChIKey: YTDXXEIWLOBTST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.65, ALogP 4.95, HBA 7, HBD 0, PSA 68.04, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)cs1
InChIKey: DWJCXYCEHCFLOW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.46, ALogP 3.31, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): COc1ccc(N2CCN(c3oc(-c4ccc(OC)c(OC)c4)nc3C#N)CC2)cc1
InChIKey: OTYZGNHQYIMISO-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 420.47, ALogP 3.57, HBA 8, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): CSc1nc2ccc3nc(NC(=O)c4ccccc4)sc3c2s1
InChIKey: VZLGPCYXRFHJFJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 357.49, ALogP 4.88, HBA 6, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): COc1ccc(C[C@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1
InChIKey: YKJYKKNCCRKFSL-HZSPNIEDSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.31, ALogP 0.5, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): CC1(C)Cc2c(sc3c2C(=O)NC(c2cccnc2)N3)CO1
InChIKey: CFBAFCZVFIUQQR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 315.4, ALogP 2.85, HBA 5, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccc2)CC1
InChIKey: IABAUSVVAXNMKN-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 7046 nM (pChEMBL 5.150000095367432)
Descriptors: MW 335.33, ALogP 2.64, HBA 5, HBD 0, PSA 48.09, QED 0.85
Compound (SMILES): Cc1ccc(-c2cn3cc(C)ccc3n2)cc1
InChIKey: AWEWSJJCANQFRB-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 222.29, ALogP 3.62, HBA 2, HBD 0, PSA 17.3, QED 0.61
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: INKOCIZQIFVAQH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.52, ALogP 2.87, HBA 8, HBD 0, PSA 89.52, QED 0.42
Compound (SMILES): CCN(CC)c1nc2cc(OC)ccc2cc1C#N
InChIKey: MZVWXJBRVLHBPD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.32, ALogP 2.96, HBA 4, HBD 0, PSA 49.15, QED 0.84
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccoc2)n1
InChIKey: WPTWWDOXOVKZFO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.32, ALogP 3.36, HBA 5, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3ccc(C)cn3c2NCc2ccc3c(c2)OCO3)cc1
InChIKey: NLKNQSDOMMVYBX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 4.66, HBA 6, HBD 1, PSA 57.02, QED 0.54
Compound (SMILES): Cc1ccc(OCc2nnc(S)n2C2CCCCC2)cc1
InChIKey: MXJSDZMZXFRRCO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.43, ALogP 3.96, HBA 5, HBD 1, PSA 39.94, QED 0.87
Compound (SMILES): FC(F)(F)c1nnc2c(Sc3ccccn3)nc3ccccc3n12
InChIKey: VMJPEAFWENMSRW-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.33, ALogP 3.84, HBA 6, HBD 0, PSA 55.97, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(CCc3ccccc3)c2=O)cc1
InChIKey: RJGFKDAQYWBFBL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 3.11, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): Cc1cccc(CN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIKey: OCJYIGYOJCODJL-VWLOTQADSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c(OC)c1
InChIKey: LLAOYUPPRYFXOJ-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 447.5, ALogP 3.08, HBA 8, HBD 2, PSA 113.52, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C#N)nc(N3CCNCC3)n2)cc1
InChIKey: NFSMEYMZCSXINM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.35, ALogP 1.43, HBA 6, HBD 1, PSA 74.07, QED 0.92
Compound (SMILES): COC(=O)c1c(NC(=O)c2nn(C)cc2Cl)sc2c1CCCC2
InChIKey: VXGYSHUXSLXNGW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.83, ALogP 3.05, HBA 6, HBD 1, PSA 73.22, QED 0.86
Compound (SMILES): CCC(C)OC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIKey: QKVLYKHAWFEXEY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.48, ALogP 4.26, HBA 4, HBD 1, PSA 62.4, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)NNC(=O)c1ccco1
InChIKey: CKDWVSBLXKYKRO-AATRIKPKSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 15659 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.31, ALogP 1.22, HBA 5, HBD 3, PSA 96.51, QED 0.45
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(N(C)C)nc32)c1
InChIKey: SXBIVAHGNQZSFF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.44, ALogP 2.98, HBA 7, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc21
InChIKey: DGGCMRLNBJCGGO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 15708 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.86, ALogP 3.55, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): CCN(c1ccccc1)c1nc2ccsc2c(=O)s1
InChIKey: NFCRWKNWRAOKQC-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 288.4, ALogP 3.88, HBA 5, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc(Sc4ccc(C)cc4)o3)C(=O)N=C2S1
InChIKey: QEMOGOQRJFTSIM-KTVYXKAUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.48, ALogP 4.91, HBA 5, HBD 1, PSA 69.66, QED 0.77
Compound (SMILES): O=C(O)c1ccc2cccc(Cl)c2c1O
InChIKey: LVYFUDPRTYIABY-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 222.63, ALogP 2.9, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)ccc3nc2O)c1
InChIKey: JXSCQQFCXBYERQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.51, ALogP 3.72, HBA 8, HBD 1, PSA 119.17, QED 0.38
Compound (SMILES): Nc1n[nH]c(N)c1N=Nc1ccc2c(c1)OCO2
InChIKey: HQNMHDJCGMVDTP-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  30070 nM (pChEMBL 4.521999835968018)
Descriptors: MW 246.23, ALogP 1.72, HBA 7, HBD 3, PSA 123.9, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O
InChIKey: AABQOSHDRSWHSN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.24, ALogP 1.03, HBA 8, HBD 1, PSA 120.62, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(Nc3ccccc3C)nc2c1
InChIKey: MHDJEGWIKXAGRX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.38, ALogP 3.67, HBA 5, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): Cc1noc(C)c1-c1nccc(NCCN2CCOCC2)n1
InChIKey: KXIVJUPKORJYNH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.37, ALogP 1.49, HBA 7, HBD 1, PSA 76.31, QED 0.9
Compound (SMILES): Cc1ccccc1-c1nnc(SCc2ccccc2)o1
InChIKey: XBOLFQWQTSGIFA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.37, ALogP 4.34, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): O=c1oc(-c2ccccc2)nc2c1cnn2-c1ccccc1
InChIKey: BCCJIDPZJCOJRY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 289.29, ALogP 3.04, HBA 5, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)CCn3c(=O)c4cccn4c4cccnc43)CC2)c1
InChIKey: QVXDIUYYXRDRHV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 486.62, ALogP 2.98, HBA 7, HBD 1, PSA 74.88, QED 0.39
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc2c(c1)CCCC2
InChIKey: YPVPTDGLGFOXBD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.38, ALogP 2.98, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(NC(=O)c2ccccc2)c2c(C)c(C)oc2n1
InChIKey: ODWWYPPVAKCYBN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.54, ALogP 4.61, HBA 8, HBD 2, PSA 123.42, QED 0.22
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIKey: GZFFFXFANGCAAU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.49, ALogP 3.13, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): CCN=C(S)N=Nc1c(O)[nH]c2ccc(C(C)C)cc12
InChIKey: YGOQYLWYOIRGPU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.39, ALogP 4.39, HBA 3, HBD 3, PSA 73.1, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccc(Cl)cc4)cnn23)cc1
InChIKey: IJSAGNZMJWEPAS-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.86, ALogP 5.06, HBA 5, HBD 2, PSA 71.32, QED 0.51
Compound (SMILES): CCCn1c(CCC(=O)Nc2ccccc2Cc2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: FMLXLNNANFBLGS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 546.69, ALogP 4.63, HBA 6, HBD 1, PSA 93.53, QED 0.31
Compound (SMILES): Clc1ccccc1NN(Cc1ccncc1)c1ccccc1Cl
InChIKey: OEWOKUHPJQNSCI-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 344.25, ALogP 5.42, HBA 3, HBD 1, PSA 28.16, QED 0.63
Compound (SMILES): COc1cccc(NC2=C(C#N)C(=O)NC(c3cccc(OC)c3O)S2)c1
InChIKey: VYXNXORVNZHJAE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.43, ALogP 3.12, HBA 7, HBD 3, PSA 103.61, QED 0.73
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@@]5(O)C[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: XHGUFHFDJMCVEN-NFKZXDEVSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 588.56, ALogP 1.69, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: OLYXDHAIZGVERN-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 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.38, ALogP 2.57, HBA 6, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)o1
InChIKey: JBHGMEXQQLQBSO-UHFFFAOYSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Confirmatory Cherry Pick 3 SAR Dose Response Multiplex in TOR pathway GFP-fusion proteins for Saccharomyces cerevisiae, specifically RPL19A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1862, AID1908, AID2025, AID2270, AID2623, AID2740, AID2757]
Measurement: EC50  38250 nM (pChEMBL 4.416999816894531)
Descriptors: MW 285.33, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c(OC)c1
InChIKey: RAWGGWCJCVUCCV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.44, ALogP 4.53, HBA 7, HBD 1, PSA 82.3, QED 0.52
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3cccc(C#N)c3)c2c1
InChIKey: KHUILZNAQAMDOM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.43, ALogP 4.16, HBA 5, HBD 2, PSA 86.62, QED 0.53
Compound (SMILES): OCCCc1nc2n(n1)C(c1cccs1)C=C(c1ccccc1)N2
InChIKey: SXCSIWWRICKRNF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 338.44, ALogP 3.32, HBA 6, HBD 2, PSA 62.97, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(s2)Cc2cc(OC)ccc2-3)cc1
InChIKey: QVNUNVKGXKPTJR-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 352.42, ALogP 3.98, HBA 5, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): c1nc(NC2CCNCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: JVWQEJKKZVXPPK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.41, ALogP 3.19, HBA 6, HBD 2, PSA 68.3, QED 0.76
Compound (SMILES): COc1cccc2c(=O)c3c(cnn3C)n(C)c12
InChIKey: WMLPZOLFWQVHTD-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 243.27, ALogP 1.43, HBA 5, HBD 0, PSA 49.05, QED 0.65
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1cccs1
InChIKey: IHBTZJQOEVLKSC-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 318.38, ALogP 3.38, HBA 6, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1
InChIKey: FCIANVHXKIXTII-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.57, ALogP 2.48, HBA 8, HBD 2, PSA 107.53, QED 0.4
Compound (SMILES): Cc1cc(Oc2ccccc2)nc(-c2ccccc2)n1
InChIKey: DKLXCZQFRIHSAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.31, ALogP 4.24, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): CC(=O)C1=C(c2ccccc2)N(C(C)=O)n2c(C)nnc2S1
InChIKey: KUQYXWMNUNVGTK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 799.8 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.37, ALogP 2.13, HBA 6, HBD 0, PSA 68.09, QED 0.85
Compound (SMILES): Cc1ccc(-c2nc(C#N)c(NCc3cccc4c3OCO4)o2)cc1
InChIKey: MWKQSYWNHJIMTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.35, ALogP 3.86, HBA 6, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1
InChIKey: CTJJXLNPGXJAGU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.28, ALogP 3.9, HBA 5, HBD 3, PSA 96.3, QED 0.27
Compound (SMILES): O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)NCC1CCCO1
InChIKey: XAOMHSIGNVUHCT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.5, ALogP 3.48, HBA 7, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1cccc2ccccc21.[I-]
InChIKey: BUXUBGSAKDVDSG-UHFFFAOYSA-M
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.6, ALogP 7.61, HBA 0, HBD 0, PSA 3.88, QED 0.23
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC
InChIKey: SXQHJEJEQMJASD-PDGQHHTCSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.54, ALogP 3.63, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): CCCCN(CC)Cc1ccc(CN=C(S)Nc2c(C)cc(C)cc2C)o1
InChIKey: NMRNOEIYVKKYDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 387.59, ALogP 5.72, HBA 3, HBD 2, PSA 40.77, QED 0.33
Compound (SMILES): COc1ccc(Br)cc1CNc1ccc(O)cc1
InChIKey: MOTUUYZYYKGOPA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.18, ALogP 3.78, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(C)c3n2)CC1
InChIKey: TYBHNCJRXMFODS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.4, ALogP 1.14, HBA 7, HBD 0, PSA 67.15, QED 0.7
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1
InChIKey: XZRCQWLPMXFGHE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant His6-tagged PARP1 catalytic domain (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 1.68, HBA 3, HBD 2, PSA 95.41, QED 0.87
Compound (SMILES): OC(CNCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12)c1ccccc1
InChIKey: DHVLQBMFWWTSRF-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14701 nM (pChEMBL 4.829999923706055)
Descriptors: MW 425.36, ALogP 5.93, HBA 2, HBD 3, PSA 48.05, QED 0.34
Compound (SMILES): Cc1c(-c2nc(N)nc(Nc3ccccc3F)n2)oc2ccccc12
InChIKey: LEGUDVSEXPBFIZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.34, ALogP 4.06, HBA 6, HBD 2, PSA 89.86, QED 0.59
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1nc[nH]n1
InChIKey: DTJRCIGKNRVIKA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.29, ALogP 3, HBA 5, HBD 2, PSA 96.7, QED 0.6
Compound (SMILES): CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2cccc(Cl)c2)c1
InChIKey: JBIKECNTZCSBJL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.82, ALogP 2.78, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)NCc1ccco1
InChIKey: TYVHUMIIWNNPJR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 424.48, ALogP 3.5, HBA 8, HBD 1, PSA 95.32, QED 0.39
Compound (SMILES): O=c1c(Cl)c2oc3ccccc3nc-2c2ccccc12
InChIKey: AGYLQHFTGWKECH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.7, ALogP 4.1, HBA 3, HBD 0, PSA 43.1, QED 0.36
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: FQQIMKOHFSKRNY-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 403.87, ALogP 4.54, HBA 2, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(-n2cc(C)cn2)nc1NCc1ccc2c(c1)OCO2
InChIKey: OPEVYEVDURIRGH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.39, ALogP 2.49, HBA 9, HBD 1, PSA 100.39, QED 0.65
Compound (SMILES): CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1
InChIKey: BVJXTFMKVNPXMZ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 473.96, ALogP 3.46, HBA 9, HBD 1, PSA 114.8, QED 0.31
Compound (SMILES): COc1ccc(P2(=O)Nc3ccccc3N2)cc1
InChIKey: XZBIIVPZTBJBHD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 260.23, ALogP 3.05, HBA 2, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc(Cc3ccccc3)c2CO1
InChIKey: DJFCOMMOTSZDMU-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 466.59, ALogP 4.36, HBA 5, HBD 0, PSA 69.46, QED 0.57
Compound (SMILES): CCCSc1nc(O)c2c3c(sc2n1)CN(Cc1ccccc1)CC3
InChIKey: JHOSKAMSXCVRBY-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 371.53, ALogP 4.46, HBA 6, HBD 1, PSA 49.25, QED 0.53