lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C2)cc1
InChIKey: NDDDMGSZOXUNDX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.39, ALogP 0.22, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): O=C(Oc1ccc(F)cc1C(=O)/C=C/c1cccs1)c1cccc([N+](=O)[O-])c1
InChIKey: FHGXJLIVUSTIMP-BQYQJAHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.38, ALogP 4.91, HBA 6, HBD 0, PSA 86.51, QED 0.15
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCC2CO2)cc1
InChIKey: MHTUIBIYJWEQKA-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 = 8684 nM (pChEMBL 5.059999942779541)
Descriptors: MW 268.36, ALogP 3.79, HBA 2, HBD 0, PSA 21.76, QED 0.77
Compound (SMILES): OC(c1cccc(OCc2ccccc2)c1)c1nnc(-c2ccccc2)o1
InChIKey: LOLWMDFPQUOWLY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.4, ALogP 4.4, HBA 5, HBD 1, PSA 68.38, QED 0.55
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(C)=O
InChIKey: VLXWNKLNMDQYBE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.38, ALogP 3.56, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1cccc(Cl)c1
InChIKey: RKRDUTSETXJLSS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 501.05, ALogP 4.43, HBA 6, HBD 2, PSA 79.36, QED 0.34
Compound (SMILES): O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccccc1
InChIKey: PQIKPRFFZWZBIW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.56, ALogP 6.05, HBA 5, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): c1ccc2[nH]c(CSc3nnc(-c4ccncc4)o3)nc2c1
InChIKey: MITPHGWLWUXYQO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 309.35, ALogP 3.3, HBA 6, HBD 1, PSA 80.49, QED 0.58
Compound (SMILES): COC1(OC)N=C(N)C2(C#N)C(c3ccc(F)cc3)C12C#N
InChIKey: IQIFVAFWCNUUBH-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 300.29, ALogP 1.26, HBA 6, HBD 1, PSA 104.42, QED 0.85
Compound (SMILES): O=C(Nc1cccs1)Nc1cccnc1Cl
InChIKey: ZFBMNIADLPVNAT-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 Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.71, ALogP 3.44, HBA 3, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIKey: IVLWUMZUDVWOFI-IBGZPJMESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.46, ALogP 3.96, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc(O)c(CC(C)C)c(O)n2)cc1OC
InChIKey: UCTNDFCOLDZZNH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.52, ALogP 2.55, HBA 8, HBD 3, PSA 113.8, QED 0.4
Compound (SMILES): Cc1cccc(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)c1
InChIKey: CLIBKXLUTURPLO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.41, ALogP 5.52, HBA 5, HBD 1, PSA 90.7, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1F
InChIKey: SMWKYXQWMUYNMC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.36, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C1N/C(=C/c2ccco2)C(=O)N1Cc1ccccc1F
InChIKey: LFMDOBDZTHUCLD-MDWZMJQESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.26, ALogP 2.51, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): C[n+]1cccc2c(Br)ccc([O-])c21.O
InChIKey: POIXFBIVRMJAAR-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 47269 nM (pChEMBL 4.329999923706055)
Descriptors: MW 238.08, ALogP 1.5, HBA 1, HBD 0, PSA 26.94, QED 0.64
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: GVTANYIIXVAFOB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 273.29, ALogP 3.1, HBA 4, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2nccs2)C1
InChIKey: LDWQEXOLYJCELF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.46, ALogP 1.79, HBA 7, HBD 1, PSA 105.4, QED 0.88
Compound (SMILES): CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)Nc2ccccc2C)c1
InChIKey: RIYPNOQWNZYYHA-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 365.48, ALogP 4.59, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): Cn1nc2c(c1C(=O)O)CCCC2
InChIKey: JPFHYMMFZMXFMY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 180.21, ALogP 1, HBA 3, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): O=C(O)Cc1ccc2sc(-c3ccccc3)nc2c1
InChIKey: CGJFGPQHBSLGOO-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 269.32, ALogP 3.59, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): CCC(C)Nc1nc(Cl)nc(N(C#N)CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIKey: OMGBOSSCVRHNAO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.87, ALogP 1.83, HBA 9, HBD 1, PSA 132.18, QED 0.55
Compound (SMILES): CCCCC(CC)CNC(=O)C(=O)C1C(=O)Nc2ccccc21
InChIKey: CLWACYNFCVCDFM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.4, ALogP 2.62, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): CCCCOc1cccc(-c2nnc(NC(=O)CSc3ccc(C)cc3)s2)c1
InChIKey: BZMGPIMCLNSWDQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.57, ALogP 5.42, HBA 6, HBD 1, PSA 64.11, QED 0.37
Compound (SMILES): CC1CN(C2=CC(=O)CCC2)CC(C)O1
InChIKey: UWKQTBRFDQZZRN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 209.29, ALogP 1.73, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1-c1ccccc1
InChIKey: KYXCWPQKBSZUCV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 0, PSA 65.6, QED 0.48
Compound (SMILES): CCCCN(C)C(=O)Cc1c(OC)ccc2cc(Br)ccc12
InChIKey: RBEJXFHBHYZSBH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.28, ALogP 4.41, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(CN1CCSCC1)c1c[nH]c2ccccc12
InChIKey: YGEXEQBBZOKURE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.36, ALogP 2.4, HBA 3, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): CCOC(=O)c1ccc(Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: IFFPISAEZRPXHT-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 283.29, ALogP 2.22, HBA 6, HBD 2, PSA 92.79, QED 0.71
Compound (SMILES): C=CCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: XMNJCICKJODNJW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.46, ALogP 2.47, HBA 7, HBD 3, PSA 113.31, QED 0.3
Compound (SMILES): CCc1nc(C)c(CN2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)[nH]1
InChIKey: UUOLLMFJTAWQPY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.53, ALogP 4.63, HBA 3, HBD 1, PSA 48.99, QED 0.65
Compound (SMILES): COc1ccc(-n2nnnc2-c2cccc(OC)c2)cc1
InChIKey: QLECRJJRHFSNEX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.3, ALogP 2.35, HBA 6, HBD 0, PSA 62.06, QED 0.73
Compound (SMILES): NC(=S)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: UDCNEYAYOVFLLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 255.65, ALogP 2.41, HBA 2, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): CCOc1ccccc1N1Cc2cc(C)c(C)cc2C1
InChIKey: DIHHLRLLBQWWDB-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 267.37, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cc(-c2cc(C(=O)Nc3ccc(O)cc3)c3ccccc3n2)cc(OC)c1OC
InChIKey: VUYSSEQBALZIHX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.46, ALogP 4.89, HBA 6, HBD 2, PSA 89.91, QED 0.42
Compound (SMILES): COc1ccc(C2/C(=C(\O)c3ccccc3)C(C)=Nc3nc4ccccc4n32)c(OC)c1
InChIKey: UCJDRCHWFMFDRY-BZZOAKBMSA-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 425.49, ALogP 5.72, HBA 6, HBD 1, PSA 68.87, QED 0.42
Compound (SMILES): CCn1c(S)nnc1-c1cccnc1
InChIKey: NCPZCRVLFQRVRR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 206.27, ALogP 1.65, HBA 5, HBD 1, PSA 43.6, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C(CNC(=O)c2ccco2)c2cccnc2)CC1
InChIKey: XBLQAZLPKSLIOW-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 406.49, ALogP 2.98, HBA 6, HBD 1, PSA 70.84, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(CCC(N)=O)n2)cc1
InChIKey: UOLYGIMYNWWJPJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.34, ALogP 2.45, HBA 4, HBD 1, PSA 82.01, QED 0.93
Compound (SMILES): COc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Br)cc1
InChIKey: QWURXOMVQVPBSF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.21, ALogP 3.8, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1.O=C(O)C(=O)O
InChIKey: ITUWFMHVUAJSKI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.77, HBA 5, HBD 0, PSA 70.16, QED 0.74
Compound (SMILES): CN(C)C(CNC(=O)CCCOc1ccccc1)c1ccco1
InChIKey: AYAYPVJNVOWBNT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.4, ALogP 2.86, HBA 4, HBD 1, PSA 54.71, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1
InChIKey: ZYDJNRLIJSBGMO-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 362.45, ALogP 2.56, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1[nH]c(-c2ccccc2F)nc2ncnc1-2
InChIKey: ZGMYIHJYYDFQEJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.5, ALogP 4.71, HBA 5, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): CCCC1=[N+](CC(C)=O)CCn2c(C)ccc21.[Br-]
InChIKey: IPVXZRKGMUUPIY-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.33, ALogP 2, HBA 2, HBD 0, PSA 25.01, QED 0.73
Compound (SMILES): CCOc1cc(CNc2ccc3c(c2)CCC3)ccc1O
InChIKey: ILKAHUTVVHEAHQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 283.37, ALogP 3.89, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): O=C(NCc1ccco1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: MCSIIFVISAGUFS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.42, ALogP 1.67, HBA 5, HBD 2, PSA 97.64, QED 0.78
Compound (SMILES): CCN(c1ccccc1)c1cc2ccccc2c(O)n1
InChIKey: JQZQWLUUKUSJKH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 264.33, ALogP 4.1, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O
InChIKey: MHLRQRYYSZDGDO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.84, ALogP 2.97, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): O=P(O)(OCc1ccccc1)OCc1ccccc1
InChIKey: HDFFVHSMHLDSLO-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 278.24, ALogP 3.52, HBA 3, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): C=CCn1c(C)c(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: DPTNFHFZDVUNGC-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.4, ALogP 4.13, HBA 1, HBD 0, PSA 8.81, QED 0.5
Compound (SMILES): CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1
InChIKey: YYPQZYAVZIWETQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.38, ALogP 3.56, HBA 5, HBD 1, PSA 62.66, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)NCCCN(CC)c2cccc(C)c2)CC1
InChIKey: ZQGYVKHENGXBQH-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.6, ALogP 2.78, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): Cl.N=c1sccn1CC(=O)Nc1ccccc1-c1ccccc1
InChIKey: WFYLXHQTXCKHEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.39, ALogP 3.33, HBA 4, HBD 2, PSA 57.88, QED 0.76
Compound (SMILES): N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)N1CCOCC1
InChIKey: QQBVQRZRZQFWGL-QBFSEMIESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.35, ALogP 0.88, HBA 6, HBD 0, PSA 78.94, QED 0.61
Compound (SMILES): N#CC1(C#N)C(c2ccccc2)OC23CCCCCC2C1(C#N)C(=N)O3
InChIKey: DSWYUGSSEJEZIF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.39, ALogP 3.59, HBA 6, HBD 1, PSA 113.68, QED 0.83
Compound (SMILES): O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc(F)c(F)c1
InChIKey: QVWLDCCGSCVYTL-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 395.41, ALogP 4.67, HBA 3, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): O=C1/C(=C/c2ccccn2)SC(=S)N1N1CCOCC1
InChIKey: JFTKTTVJOOPWDO-LUAWRHEFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.4, ALogP 1.53, HBA 6, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)N3c4c(cc(OC(C)=O)cc42)C(C)=CC3(C)C)SC1=S
InChIKey: UFSBPFYLPJFULA-ICFOKQHNSA-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 428.54, ALogP 3.75, HBA 6, HBD 0, PSA 66.92, QED 0.31
Compound (SMILES): CSc1ccccc1C(=O)NCc1ccccc1
InChIKey: MQEROOKYQPHGHZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.36, ALogP 3.34, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])n1
InChIKey: GPNIDDVDNAYOHE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.27, ALogP 2.45, HBA 5, HBD 1, PSA 94.36, QED 0.68
Compound (SMILES): N#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(F)cc1F
InChIKey: OCHFAZCCFZCRGP-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 299.28, ALogP 2.77, HBA 4, HBD 2, PSA 85.06, QED 0.79
Compound (SMILES): COC(=O)C(Cc1cnc(Cl)s1)(C(=O)OC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: BSTVLNDWJJYPOH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 429.79, ALogP 2.44, HBA 10, HBD 0, PSA 151.77, QED 0.28
Compound (SMILES): Cc1c(C)n(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc12
InChIKey: BDBPAQPFHRABSZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.46, ALogP 3.72, HBA 4, HBD 0, PSA 28.48, QED 0.72
Compound (SMILES): CCOC(=O)COc1nc(C)c(Br)c(OC)n1
InChIKey: XCBYQPNJMTUSPH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.13, ALogP 1.5, HBA 6, HBD 0, PSA 70.54, QED 0.77
Compound (SMILES): Cn1nc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O
InChIKey: HIJNKVCALQPZDU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.53, ALogP 3.56, HBA 5, HBD 0, PSA 58.44, QED 0.49
Compound (SMILES): COc1ccc(C(=O)OCCOc2ccccc2C(C)=O)c(O)c1
InChIKey: OIPRBXDRTFSOKZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.34, ALogP 2.84, HBA 6, HBD 1, PSA 82.06, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(C(=O)C(C)C)c2ccc3oc(=O)sc3c2)cc1
InChIKey: GZLHLLZGYGLBJC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.47, ALogP 3.24, HBA 7, HBD 0, PSA 93.89, QED 0.64
Compound (SMILES): CC1(C)c2cc(Cl)ccc2-n2c1cc(O)c(-c1ccccc1)c2=O
InChIKey: FJNADZSPACHLFJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.81, ALogP 4.5, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): COc1cccc(CN(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2ccc(C)o2)c1
InChIKey: XHXWQQCYKKZCMW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.64, ALogP 5.84, HBA 4, HBD 2, PSA 87.57, QED 0.29
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(SC(F)F)cc1
InChIKey: PQDBWAKAWHPJHG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.23, ALogP 5.49, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CC(=O)N1CCN(c2ccc(N/C=C3\C(=O)NC(=O)N(Cc4ccccc4)C3=O)cc2)CC1
InChIKey: CBCAAAVCMRCKML-RCCKNPSSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.5, ALogP 1.93, HBA 6, HBD 2, PSA 102.06, QED 0.54
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(-n2cccc2)cc1
InChIKey: PLNVOJGOVGGOPS-FMIVXFBMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 240.31, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.61
Compound (SMILES): COc1ccc(CCN2C(=O)CC(NNc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC
InChIKey: BFVHIOXEYDXTRG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.42, ALogP 1.9, HBA 8, HBD 2, PSA 123.04, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1cc(OC)c(OC)c(OC)c1
InChIKey: YFHRTHRYPMDYFD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.51, ALogP 2.59, HBA 10, HBD 0, PSA 112.96, QED 0.55
Compound (SMILES): Cc1cccc2sc(NC(=O)CNS(=O)(=O)c3ccc(Br)s3)nc12
InChIKey: RDLXGKSZMKZSLQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.37, ALogP 3.35, HBA 6, HBD 2, PSA 88.16, QED 0.63
Compound (SMILES): CCCCC(=O)Nc1ccc2c3c(cccc13)C(=O)N2CC
InChIKey: WSRAOHTXASPHRU-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 296.37, ALogP 3.95, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3)o2)c1
InChIKey: SEOIUJSAJOELLT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 339.42, ALogP 4.08, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)NCc2nnc3c4ccccc4c(-c4ccccc4)nn23)c1
InChIKey: YNLOOYCLEUBVGB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.45, ALogP 4.18, HBA 5, HBD 1, PSA 72.18, QED 0.5
Compound (SMILES): CCc1ccc(C(=O)c2cncc(Br)c2)cc1
InChIKey: LVEXQFBVZXNTGJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.16, ALogP 3.64, HBA 2, HBD 0, PSA 29.96, QED 0.81
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(SC)cc2)c(OC)c1
InChIKey: JOGIFHWLWNVQNR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.44, ALogP 3.23, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): Cc1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIKey: NZODDNKEPZILBV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 247.32, ALogP 3.28, HBA 4, HBD 0, PSA 31.35, QED 0.77
Compound (SMILES): COCCCNC(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: AEJWTIXIUWUBKG-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 431.56, ALogP 3.16, HBA 5, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): C[C@H]([C@@H](N)C(=O)N[C@@H](C(=O)O)[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)[C@@H](O)c1ccc(O)cn1
InChIKey: WWJFFVUVFNBJTN-MLOKMKBISA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 495.45, ALogP -3.48, HBA 12, HBD 8, PSA 250.32, QED 0.18
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc2c(c1)OCCO2
InChIKey: PFDQDILQTZSBPI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.3, ALogP 3.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: JNFGUQSELOOXNA-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 441.51, ALogP 2.7, HBA 6, HBD 2, PSA 107.82, QED 0.43
Compound (SMILES): COc1ccc(N(C)C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1
InChIKey: WQDNNYCOOUDQOU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.52, ALogP 6.25, HBA 4, HBD 0, PSA 55.32, QED 0.32
Compound (SMILES): CC1(C)CC2=Nc3ccccc3NC(c3nc4ccccc4[nH]3)C2=C(O)C1
InChIKey: ICEFHFBOHQERMG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.44, ALogP 5.43, HBA 4, HBD 3, PSA 73.3, QED 0.54
Compound (SMILES): Cc1ccc(CN(Cc2cccnc2)C(S)=Nc2cc(Cl)ccc2C)cc1
InChIKey: CYFSVISGSFGFPX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.96, ALogP 5.97, HBA 2, HBD 1, PSA 28.49, QED 0.33
Compound (SMILES): CCOC(=O)c1c(C)nc(S)c(C#N)c1-c1ccc(OC)cc1
InChIKey: WOCPPSYICQAHAN-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 328.39, ALogP 3.4, HBA 6, HBD 1, PSA 72.21, QED 0.69