lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2n[nH]c(-c3ccccc3O)c2C(c2ccc(F)cc2)N1Cc1ccco1
InChIKey: ZFHOAABWSJRMCN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.39, ALogP 4.26, HBA 4, HBD 2, PSA 82.36, QED 0.55
Compound (SMILES): COc1ccc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: TUTFKQIOTHPXAR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.39, ALogP 3.87, HBA 7, HBD 0, PSA 91.29, QED 0.36
Compound (SMILES): Oc1ccc(C2Nc3cccc4cccc(c34)N2)c(O)c1
InChIKey: CDBGSWUVVRUXQM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.31, ALogP 3.79, HBA 4, HBD 4, PSA 64.52, QED 0.55
Compound (SMILES): CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIKey: IZYNEXPVYDPHQF-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 338.45, ALogP 3.66, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccco1
InChIKey: IUVBBDKATUUSGF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.33, ALogP 3.04, HBA 5, HBD 1, PSA 77.13, QED 0.63
Compound (SMILES): O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: XDHHRRFTXFMYLX-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 478.55, ALogP 2.32, HBA 7, HBD 1, PSA 96.87, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(C)o3)C2=O)c1
InChIKey: QRQQRMCYDJTOMZ-OQLLNIDSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 339.35, ALogP 2.43, HBA 4, HBD 2, PSA 91.65, QED 0.66
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccncc1)C(C#N)=C(N)O2
InChIKey: ZAWHBVFQCAKSTI-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 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 281.32, ALogP 1.98, HBA 5, HBD 2, PSA 100.61, QED 0.9
Compound (SMILES): Oc1nc(Cc2ccccn2)nc2scc(-c3ccccc3Cl)c12
InChIKey: OCTKITMFDWMOJU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.83, ALogP 4.7, HBA 5, HBD 1, PSA 58.9, QED 0.58
Compound (SMILES): CCC(C)(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)c1ccc2c(c1)OCO2
InChIKey: MEEKJTGSRXDPEW-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.52, ALogP 3.26, HBA 5, HBD 1, PSA 77.1, QED 0.74
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(N3CCN(c4ccccn4)CC3)cc(C)nc21
InChIKey: POVWPGAHRHMSRI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 2.92, HBA 7, HBD 0, PSA 62.45, QED 0.54
Compound (SMILES): Nc1ccc2nc3c(=O)n(C4CCCCC4)c(=O)[nH]c3nc2c1
InChIKey: LNFOKLWJIJKLKY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.35, ALogP 1.72, HBA 6, HBD 2, PSA 106.66, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)COc3cccnc3[N+](=O)[O-])c2C)cc1
InChIKey: CCHYDEOHCJSSKW-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 365.39, ALogP 3.97, HBA 6, HBD 0, PSA 87.26, QED 0.37
Compound (SMILES): Cc1cc(C)n2cc(CSc3nc4cc(Cl)ccc4o3)nc2n1
InChIKey: JURSTRIOGZWMTL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.83, ALogP 4.43, HBA 6, HBD 0, PSA 56.22, QED 0.51
Compound (SMILES): N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1
InChIKey: DAMDQEJEZBNBET-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.48, ALogP 2.89, HBA 7, HBD 2, PSA 105.39, QED 0.4
Compound (SMILES): CCn1ccnc1CN(C)Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1
InChIKey: JKBNVHANVPUPKE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.54, ALogP 5, HBA 5, HBD 0, PSA 38.88, QED 0.44
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ncccn2)CC1
InChIKey: NBKXNQXSPSYIFA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.51, ALogP 1.71, HBA 9, HBD 1, PSA 105.58, QED 0.58
Compound (SMILES): CCNc1nc(NC(C)C)nc(N(C#N)CCOc2ccc(Cl)cc2Cl)n1
InChIKey: IZEPKWIQFLJWDU-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 410.31, ALogP 3.8, HBA 8, HBD 2, PSA 98.99, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccccc2C)c1C
InChIKey: RCMRMZPTBHCHIQ-BOPFTXTBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.42, ALogP 3.36, HBA 4, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1cccc(F)c1
InChIKey: NQLNECHOMGNZQV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.31, ALogP 3.32, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COCCn1c(SCc2nc3ccccc3s2)nc2ccccc21
InChIKey: LSWZAQXATQQUJS-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 355.49, ALogP 4.58, HBA 6, HBD 0, PSA 39.94, QED 0.47
Compound (SMILES): COc1ccc(C2c3sc(O)nc3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1
InChIKey: MSTJOPBPZBIPGP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.5, ALogP 3.65, HBA 7, HBD 1, PSA 79.73, QED 0.65
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: DQKXQKDNAJLVID-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 458.9, ALogP 3.24, HBA 6, HBD 2, PSA 110.8, QED 0.46
Compound (SMILES): Cc1c(N=C2C=C(Br)C(=O)C(Br)=C2)c(=O)n(-c2ccccc2)n1C
InChIKey: LPJOHGLVGBBLNU-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  10963 nM (pChEMBL 4.960000038146973)
Descriptors: MW 451.12, ALogP 3.7, HBA 5, HBD 0, PSA 56.36, QED 0.65
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccccc5C)CC4)nnc(C)c3c2C)cc1
InChIKey: IHNMINOHGAOVFN-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  16168 nM (pChEMBL 4.790999889373779)
Descriptors: MW 468.61, ALogP 4.58, HBA 6, HBD 1, PSA 75.94, QED 0.46
Compound (SMILES): CC(=O)CC(c1ccccc1)C1(Cl)C(=O)c2ccccc2C1=O
InChIKey: OWRBRNJMOKYORB-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 326.78, ALogP 3.81, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)c4ccccc4)c3)cc2s1
InChIKey: MATTULYPHMHDCH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.99, ALogP 5.34, HBA 5, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)Cc2ccco2)cc1
InChIKey: FZUQPZQXWWKKFW-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 463.58, ALogP 3.1, HBA 6, HBD 0, PSA 100.79, QED 0.46
Compound (SMILES): COc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)ccc1O
InChIKey: MJZCHUYGOTXWQZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.79, ALogP 3.16, HBA 5, HBD 4, PSA 107.89, QED 0.54
Compound (SMILES): Cc1ccc(-c2nc(CN(Cc3cnn(C)c3)C(C)C)c(C)o2)o1
InChIKey: VYNCDGSFMVMHAE-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 328.42, ALogP 3.7, HBA 6, HBD 0, PSA 60.23, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(Nc2nc3c(OC)cccc3s2)nc1C
InChIKey: KBAYCBZZPYXSES-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.44, ALogP 3.99, HBA 8, HBD 1, PSA 73.34, QED 0.7
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nc3nnc(C)c-3c2N)cc1
InChIKey: AALGZBHFAARPGJ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 36890 nM (pChEMBL 4.429999828338623)
Descriptors: MW 462.58, ALogP 4.35, HBA 8, HBD 2, PSA 107.95, QED 0.3
Compound (SMILES): CCOc1ccc(-n2nnnc2-c2nc3ccccc3s2)cc1
InChIKey: HIGQBYWQSGFTTR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.38, ALogP 3.34, HBA 7, HBD 0, PSA 65.72, QED 0.58
Compound (SMILES): COc1cc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)ccc1OCc1ccccc1
InChIKey: LZLBQWNYNRVULB-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 497.62, ALogP 5.49, HBA 6, HBD 0, PSA 65.8, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cnc(N3CCN(c4ccccn4)CC3)c3ccccc23)c(Br)c1
InChIKey: QWBFAUCUEXJUCI-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 502.42, ALogP 5.28, HBA 5, HBD 1, PSA 61.36, QED 0.41
Compound (SMILES): N#CC1=C(N2CCCCC2)c2cc3c(n2C1=O)CCCC3
InChIKey: ZPYOXTGXNWDWLA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.36, ALogP 2.74, HBA 4, HBD 0, PSA 49.03, QED 0.79
Compound (SMILES): Cc1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIKey: REPHEHVXUKWHFV-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  3220 nM (pChEMBL 5.492000102996826)
Descriptors: MW 251.29, ALogP 2.72, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): Cc1c(NN=C2C(=O)NC(=O)NC2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: JPVFENGITRSCHV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.32, ALogP -0.38, HBA 8, HBD 3, PSA 126.59, QED 0.66
Compound (SMILES): CC(C)[C@H](N)c1nnc(SC/C=C/c2ccccc2)o1.Cl
InChIKey: AAHBVAOSMBHHMR-MYUUFBJNSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 289.4, ALogP 3.53, HBA 5, HBD 1, PSA 64.94, QED 0.82
Compound (SMILES): Cc1ccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(O)cc2)cc1C
InChIKey: RHYJQGHXRLBDNI-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 518.47, ALogP 6.22, HBA 5, HBD 2, PSA 82.53, QED 0.41
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)OC(=O)C1CC(=O)N(Cc3ccco3)C1)oc1ccccc12
InChIKey: YNZOBJKJPFTATR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.49, ALogP 4.11, HBA 7, HBD 1, PSA 111.22, QED 0.4
Compound (SMILES): Cc1cccc(-n2c(S)nnc2-c2csc(C(C)C)c2)c1
InChIKey: JMYWQTYBHNGTSJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.47, ALogP 4.72, HBA 5, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NC3CCCCC3)nc(=O)n1CC2
InChIKey: QQPRDIQDXNEMGZ-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 355.44, ALogP 3.23, HBA 6, HBD 1, PSA 65.38, QED 0.91
Compound (SMILES): Sc1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: GPUXECUHNGRYMC-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 253.33, ALogP 3.22, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): Cc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccc(Br)cc3)sc2c1
InChIKey: LBIRYDZOCOFCRU-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 493.4, ALogP 4.47, HBA 7, HBD 1, PSA 85.36, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccn(Cc2ccccc2)c1=O
InChIKey: MVHHAVPGNLBAEC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 333.39, ALogP 3.22, HBA 3, HBD 2, PSA 63.13, QED 0.75
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1nc[nH]n1
InChIKey: QVZPKXCYGGLMQN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.39, ALogP 2.31, HBA 5, HBD 3, PSA 116.84, QED 0.63
Compound (SMILES): CCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: LIALMAGRHCVZFS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.38, ALogP 3.88, HBA 6, HBD 0, PSA 60.92, QED 0.67
Compound (SMILES): CCCN1C(=O)/C(=C/c2c(N3CCNC(=O)C3CC(=O)OC)nc3c(C)cccn3c2=O)SC1=S
InChIKey: WCWVQRAZJHFABI-WJDWOHSUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 515.62, ALogP 1.48, HBA 10, HBD 1, PSA 113.32, QED 0.35
Compound (SMILES): O=C(CCc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: YSUBAKMTZJCMPW-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 277.31, ALogP 2.62, HBA 5, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: NKGGHGSTFRZLCN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.22, ALogP 4.16, HBA 6, HBD 1, PSA 96.53, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cc2ccccc2o1
InChIKey: RRKYWGLANDBWCT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.37, ALogP 4.54, HBA 5, HBD 2, PSA 93.71, QED 0.53
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(-c3cc(C)ccc3O)[nH]n2)c1
InChIKey: XWEZGSVWAGSGLC-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 353.38, ALogP 3.36, HBA 5, HBD 3, PSA 96.47, QED 0.65
Compound (SMILES): CCOC(=O)c1c(N)n(CC(C)NC(=O)C2CC2)c2nc3ccccc3nc12
InChIKey: JVXIKAAFGBNNEZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.44, ALogP 2.26, HBA 7, HBD 2, PSA 112.13, QED 0.63
Compound (SMILES): CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1
InChIKey: RRSKMSANYZGFTF-MOSHPQCFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 464.5, ALogP 5.43, HBA 8, HBD 1, PSA 115.61, QED 0.09
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccco1
InChIKey: DOAPLGRETNKNNZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.31, ALogP 3.27, HBA 5, HBD 1, PSA 72.95, QED 0.63
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSCc2ccco2)cc1
InChIKey: TUSUOBIRGVLMEJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.58, ALogP 3.91, HBA 5, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCCc2ccccc21
InChIKey: ZKOOSEKUIZQMKP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.5, ALogP 3.07, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1
InChIKey: GZKMUQYTBPGZSN-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 434.52, ALogP 4.01, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1c3ccccc3SC21
InChIKey: HWSNFTAZAWDKIW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.35, ALogP 3.47, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CCCCNc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
InChIKey: KBKNKPRDTRWITD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.26, ALogP 3.02, HBA 5, HBD 1, PSA 98.31, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: OSXSLUSBPKFNQZ-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 356.38, ALogP 4.76, HBA 5, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): COc1cc(C=O)ccc1OCc1cccc(Br)c1
InChIKey: YWDKLAJVJRMZCI-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 321.17, ALogP 3.85, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CC(C)/C=C1\CC/C(=C\c2ccc(N(C)C)cc2)C1=O
InChIKey: WPDRUGWTCLPNBA-JOBJLJCHSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.39, ALogP 4.08, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1CC1CCCO1
InChIKey: WFOQUMSMZJAUFC-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for antagonists of galanin receptor 2 (GalR2): a cell-based high-throughput screening assay for inhibitors of beta-lactamase activity. (Class of assay: confirmatory) [Related pubchem assays: 828, 1225, 866 ]
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 369.49, ALogP 4.14, HBA 5, HBD 1, PSA 59.91, QED 0.52
Compound (SMILES): Cc1ccc2nc(O)c3cc(C(=O)N(C)Cc4ccco4)sc3c2c1
InChIKey: WTWMZKNQPQDAHM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.42, ALogP 4.33, HBA 5, HBD 1, PSA 66.57, QED 0.6
Compound (SMILES): N=C(NOC(=O)COc1ccc(Br)cc1Cl)c1ccncc1
InChIKey: PZAODWFSPUCPHP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.62, ALogP 2.95, HBA 5, HBD 2, PSA 84.3, QED 0.48
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCO)C(=O)NCc3ccccc3)cc2c1
InChIKey: QVPPFYCAVKBVQL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.46, ALogP 3.21, HBA 4, HBD 3, PSA 85.69, QED 0.59
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1
InChIKey: GYAFDAIOPPDEHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.47, ALogP 2.28, HBA 7, HBD 1, PSA 114.63, QED 0.65
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccc(C)cc4)c4ccccc34)CC2)cc1
InChIKey: LMLSKHAUJHAQFO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2350 nM (pChEMBL 5.629000186920166)
Descriptors: MW 452.56, ALogP 4.64, HBA 5, HBD 0, PSA 58.56, QED 0.44
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)c1
InChIKey: SFORXSDIMMLQPP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.5, ALogP 3.28, HBA 7, HBD 2, PSA 112.19, QED 0.54
Compound (SMILES): O=C(CSc1nc2ccccc2s1)Nc1nccs1
InChIKey: AURWHTRSUCBFRC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.43, ALogP 3.48, HBA 6, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(C)cc3)nnc12
InChIKey: BWSXKYOJDQVWFV-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 394.5, ALogP 3.93, HBA 7, HBD 0, PSA 61.42, QED 0.35
Compound (SMILES): Cc1ccc(-c2nc(=S)c3c(n2Cc2ccco2)CC(C)(C)OC3)cc1
InChIKey: JRXGQPDRQYXBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.49, ALogP 5.08, HBA 5, HBD 0, PSA 40.19, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCn1c(=O)oc2ccccc21
InChIKey: YHUUYPXXJBCITQ-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 336.35, ALogP 2.67, HBA 5, HBD 0, PSA 72.52, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(-c2csc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)n2)cc1
InChIKey: UXLZZMGREYMGRX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.57, ALogP 4.3, HBA 5, HBD 2, PSA 91.4, QED 0.69
Compound (SMILES): Cn1c(-c2nnn(-c3ccc(F)cc3)n2)cc2ccccc21
InChIKey: KTMVENSRVUMVHB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.31, ALogP 2.96, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): CCCN1C(=O)C(Cc2nc3ccccc3c(=O)n2C)c2ccccc21
InChIKey: BOKNDVOJVIBDJQ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 347.42, ALogP 3.02, HBA 4, HBD 0, PSA 55.2, QED 0.73
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)sc3nc2c1
InChIKey: PZWLOFXLFLMBJE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.48, ALogP 3.95, HBA 5, HBD 0, PSA 66.65, QED 0.51
Compound (SMILES): CCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1
InChIKey: FFSVWJVRAAPUPT-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 448.56, ALogP 4.7, HBA 5, HBD 0, PSA 62.99, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(/C=C(\C#N)c2nc(-c3cccs3)c(NC(C)=O)s2)cc1
InChIKey: HATDGSRMPGMQCO-GHRIWEEISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.58, ALogP 5.74, HBA 6, HBD 1, PSA 69.02, QED 0.49
Compound (SMILES): COc1ccc(-c2nnc3ccc(SC)nn23)cc1
InChIKey: MTPYTMKSEMRQCC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 272.33, ALogP 2.52, HBA 6, HBD 0, PSA 52.31, QED 0.69
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)c1ccc2c(c1)OCCO2
InChIKey: ILEYTZZTYFIPGV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.32, ALogP 2.05, HBA 6, HBD 0, PSA 70.42, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: XXLGKDILJVNSRY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 72330 nM (pChEMBL 4.139999866485596)
Descriptors: MW 327.35, ALogP -1.37, HBA 7, HBD 4, PSA 142.75, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: ZBTPPOVWADKSEA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.32, ALogP 3.86, HBA 4, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(Cc3ccccc3)N=C2C)cc1
InChIKey: AZESONXFMWKZCC-LDADJPATSA-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 = 4118 nM (pChEMBL 5.380000114440918)
Descriptors: MW 306.37, ALogP 3.5, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): Cc1ccc(C)c(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c1
InChIKey: JCCZBWJDRBPVLZ-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.43, ALogP 4.46, HBA 7, HBD 2, PSA 147.72, QED 0.42
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCc1ccc2c(c1)OCO2
InChIKey: BMYZDGLQRGNKEY-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 325.35, ALogP 3.62, HBA 7, HBD 1, PSA 80.31, QED 0.79
Compound (SMILES): C=CCn1c(SCC(=O)c2cc(C)n(C(C)COC)c2C)nc2sc(C)c(C)c2c1=O
InChIKey: KFVMFKAQMOZPKU-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.64, ALogP 4.86, HBA 8, HBD 0, PSA 66.12, QED 0.2
Compound (SMILES): CC(C)c1ccc(/C=C/C2=NNC(=O)CC2)cc1
InChIKey: WXUVHMUASUDVKR-VMPITWQZSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 242.32, ALogP 3.09, HBA 2, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): O=C(OC1CCOC1=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ABGSZJVOSAGYQU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.34, ALogP 3.37, HBA 5, HBD 0, PSA 65.49, QED 0.69