lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1oc(-c2ccc(COc3ccc(C)cc3)o2)nc1C#N
InChIKey: CFAKRXYWPUPWPO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.33, ALogP 3.74, HBA 6, HBD 1, PSA 84.22, QED 0.77
Compound (SMILES): CCOc1ccc2nc(NS(=O)(=O)Cc3ccccc3)sc2c1
InChIKey: ICAYLWPSUVTAEL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 348.45, ALogP 3.64, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)Nc2ccccc2O)cc1
InChIKey: UMZHDHGUJFZBPU-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 297.4, ALogP 4.33, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccc2ccccc2c1
InChIKey: ZXXXAYHBVSURPV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.58, ALogP 5.02, HBA 6, HBD 1, PSA 75.19, QED 0.33
Compound (SMILES): CC(C)Cc1nc(O)c(C#N)c2c1CCCC2
InChIKey: LXOAEMLAVWXIKY-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 230.31, ALogP 2.74, HBA 3, HBD 1, PSA 56.91, QED 0.85
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N1CCN(c2ccccc2)CC1
InChIKey: GIYUQOFNAAUSHX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.27, ALogP 3.34, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(/C=C1\SC(=S)N(CCC(=O)Nc2ccc(O)cc2)C1=O)=C\c1ccccc1
InChIKey: QMDJPSHENSGWAP-FQHLDWHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.55, ALogP 4.57, HBA 5, HBD 2, PSA 69.64, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O
InChIKey: JZBMBKNHMQGWKG-PDGQHHTCSA-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 457.5, ALogP 3.96, HBA 9, HBD 2, PSA 103.32, QED 0.35
Compound (SMILES): Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1CCc2ccccc21
InChIKey: KXZZKHCXOBNMEU-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 405.49, ALogP 2.29, HBA 8, HBD 0, PSA 81.73, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIKey: PJAGZLHVGCNMPZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.46, ALogP 5.44, HBA 6, HBD 1, PSA 94.36, QED 0.34
Compound (SMILES): Cc1cnc(C)c(N2CCC(C(=O)NC(C)c3cccs3)CC2)n1
InChIKey: XPJBVMXAMCJPLJ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 344.48, ALogP 3.25, HBA 5, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): Cc1[nH]c2ccccc2c1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: CRLPRMOWTVMHOC-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 365.5, ALogP 3.92, HBA 3, HBD 1, PSA 39.34, QED 0.71
Compound (SMILES): CC1CN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)O1
InChIKey: KPFVVPVDDOEMPD-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.37, ALogP 1.72, HBA 5, HBD 1, PSA 84.71, QED 0.51
Compound (SMILES): O=C(c1ccc(-c2nnc(-c3ccccc3)o2)cc1)N1CCCCCC1
InChIKey: ZXXAJGZLPMDZCP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 4.42, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)Nc1ccc(Br)cc1
InChIKey: XLJFYJSUESXBDS-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 381.23, ALogP 3.64, HBA 5, HBD 1, PSA 90.06, QED 0.65
Compound (SMILES): Cn1c(=O)cnc2cnc(Oc3ccccc3)nc21
InChIKey: FLGWFPVRLINQAP-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.25, ALogP 1.52, HBA 6, HBD 0, PSA 69.9, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)Cn2nnc(-c3nc(-c4ccncc4)no3)c2N)c1
InChIKey: MZSYXYXRVASPEV-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 376.38, ALogP 1.92, HBA 9, HBD 2, PSA 137.64, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCc2ccccc2)cc1
InChIKey: WGJGYQWDIOELAO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.54, ALogP 1.21, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIKey: MSRGAGDPUPUFBA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.77, ALogP 4.52, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): O=C(Cn1cccc1)N1CCc2ccccc21
InChIKey: UCZLUKDCARVFBT-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 226.28, ALogP 2.08, HBA 2, HBD 0, PSA 25.24, QED 0.77
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CCc2ccccc2)c(=O)n(C)c1=O
InChIKey: GWHLOWNOWQQEOQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.36, ALogP 0.02, HBA 8, HBD 1, PSA 113.39, QED 0.58
Compound (SMILES): CCCC[C@@H]1CN=C(S)N1CCCc1cc(OC)c(OC)c(OC)c1
InChIKey: AFTUMWIRLGSAFU-OAHLLOKOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.53, ALogP 3.81, HBA 5, HBD 1, PSA 43.29, QED 0.64
Compound (SMILES): C[C@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1
InChIKey: IOVGROKTTNBUGK-YVEFUNNKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): CCC1c2ccc(C)n2CCN1C(=O)Nc1ccc(F)cc1
InChIKey: MCJNXCOLFBZYNX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.37, ALogP 3.93, HBA 2, HBD 1, PSA 37.27, QED 0.9
Compound (SMILES): CC1=C(C)CC2(SC1)C(=O)N(c1ccccc1)N=C2N
InChIKey: RNJDIEPAHFIZCH-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10290 nM (pChEMBL 4.989999771118164)
Descriptors: MW 287.39, ALogP 2.52, HBA 4, HBD 1, PSA 58.69, QED 0.81
Compound (SMILES): CC1(C)C2(Cl)C(Cl)C(Cl)C(Cl)(C(Cl)Cl)C1(Cl)C2Cl
InChIKey: DVEYBSZJQZPNLT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.81, ALogP 5.6, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccco2)cc1
InChIKey: QSLRBPLQAYOGRE-ZHZULCJRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.52, ALogP 4.73, HBA 4, HBD 2, PSA 71.34, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2sccc23)cc1C
InChIKey: OIHHDPHZIFJTHC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.53, ALogP 2.63, HBA 9, HBD 0, PSA 89.69, QED 0.49
Compound (SMILES): O=C(Nc1cccnc1Oc1ccc(Cl)cc1)c1cccc2ccccc12
InChIKey: DNSSMWPZZJXGBJ-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 374.83, ALogP 5.93, HBA 3, HBD 1, PSA 51.22, QED 0.48
Compound (SMILES): O=C(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccco1
InChIKey: YTYJMRRWOZWRGD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.36, ALogP 4.2, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): O=C(Nc1nccs1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: QUXHHAVSQLVISY-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.31, ALogP 3.56, HBA 6, HBD 1, PSA 98.27, QED 0.59
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCCCCC4)cc3c2C)CC1
InChIKey: UWYDXNGYBWAUAP-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 476.6, ALogP 3.72, HBA 6, HBD 0, PSA 97.13, QED 0.61
Compound (SMILES): COC(=O)CCCCCN=C(S)Nc1ccc2[nH]c(O)nc2c1
InChIKey: HCBMNPMSRNSBCM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.42, ALogP 2.7, HBA 5, HBD 4, PSA 99.6, QED 0.2
Compound (SMILES): Oc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccoc2)c1
InChIKey: HTJMGYQPIWUPNU-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 344.41, ALogP 4.61, HBA 3, HBD 2, PSA 52.4, QED 0.57
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1
InChIKey: LUCHOYLZGZGVIS-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 319.34, ALogP 1.16, HBA 5, HBD 2, PSA 105.23, QED 0.88
Compound (SMILES): CCCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: HHOHFEANPUYMOQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 516.66, ALogP 5, HBA 6, HBD 1, PSA 84.3, QED 0.38
Compound (SMILES): O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1Br
InChIKey: ONZZORAJENSXMQ-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 378.61, ALogP 4.4, HBA 4, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): O=C(Cn1nnc(-c2ccc(F)cc2)n1)Nc1ccc2c(c1)OCCO2
InChIKey: HQMKRBXDDSZNPK-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 355.33, ALogP 1.89, HBA 7, HBD 1, PSA 91.16, QED 0.77
Compound (SMILES): Cc1nnc(NC(=O)C2CCCO2)s1
InChIKey: RLFBFKSVCVCFHJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 213.26, ALogP 0.96, HBA 5, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cccc1-c1nc2ccccc2o1
InChIKey: GTVQYTRSIXCEIA-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 458.47, ALogP 4.8, HBA 7, HBD 1, PSA 110.74, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C3CCCCC3)s2)cc1
InChIKey: DJVQTFBSCFXOOD-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 380.5, ALogP 3.35, HBA 6, HBD 2, PSA 101.05, QED 0.83
Compound (SMILES): CN1CCC(N(C)C(S)=Nc2ccc(F)cc2)CC1
InChIKey: AKPUNTHMGYWNPF-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 281.4, ALogP 2.77, HBA 2, HBD 1, PSA 18.84, QED 0.51
Compound (SMILES): CC(=O)c1c(C)c(C)c2n1CCn1c(C)ccc1-2
InChIKey: HQKCOOIUIHVBDV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.32, ALogP 3.1, HBA 3, HBD 0, PSA 26.93, QED 0.71
Compound (SMILES): Cc1ccc(O)c(N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: DIUMKGCYLLEYNO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 361.42, ALogP 3.14, HBA 6, HBD 1, PSA 91.56, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)CSc2nccn2Cc2ccco2)c(OC)c1
InChIKey: DUFRLZBYBNJZQC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.43, ALogP 3.27, HBA 7, HBD 1, PSA 78.52, QED 0.61
Compound (SMILES): COc1cc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIKey: KURLUXNWZFNWCU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 449.53, ALogP 1.87, HBA 7, HBD 2, PSA 108.41, QED 0.66
Compound (SMILES): COc1ccc2nc3sc(C(=O)NCCc4ccc(Cl)cc4)cc3cc2c1
InChIKey: KVBBRQXKUFUTIH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 396.9, ALogP 5.08, HBA 4, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): N#CCC(=O)Nc1ccccc1C(=O)O
InChIKey: LNMDMNGHWPNZBO-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 204.19, ALogP 1.24, HBA 3, HBD 2, PSA 90.19, QED 0.77
Compound (SMILES): COCCCNC(=O)COc1ccc(-c2nccc(-c3ccccn3)n2)cc1
InChIKey: RMEDNHIIEAJUIE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.43, ALogP 2.74, HBA 6, HBD 1, PSA 86.23, QED 0.58
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: URYYOSNEOSRLRF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.41, ALogP 2.49, HBA 7, HBD 2, PSA 114.19, QED 0.67
Compound (SMILES): CCOC(=O)Cn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: WMHJTSSOXCWCNG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.46, ALogP 0.56, HBA 9, HBD 0, PSA 91.36, QED 0.57
Compound (SMILES): CCOc1ccc(-c2ccc(NS(=O)(=O)c3cc(C)ccc3OC)cc2)nn1
InChIKey: RDVQWOUUNGLNHI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.47, ALogP 3.66, HBA 6, HBD 1, PSA 90.41, QED 0.65
Compound (SMILES): Cl.c1csc(CNCCN2CCOCC2)c1
InChIKey: DQYSVTNHPXOIFM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 226.34, ALogP 1.17, HBA 4, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): O=C(Cc1cccs1)Nc1nnc(-c2ccccc2)s1
InChIKey: DTTFLNKESMNJLP-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 301.4, ALogP 3.45, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)CCCC3
InChIKey: XVDMGXNXMPYLQK-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 373.5, ALogP 3.88, HBA 6, HBD 1, PSA 68.02, QED 0.54
Compound (SMILES): CC(=O)C1=C(c2ccc(Cl)cc2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1
InChIKey: SFMQWJJPTKYSSM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 416.93, ALogP 4.53, HBA 6, HBD 0, PSA 68.09, QED 0.73
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12
InChIKey: KTZOKINREVUDBT-DEOSSOPVSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.51, ALogP 3.88, HBA 5, HBD 2, PSA 105.84, QED 0.36
Compound (SMILES): CCSc1ccccc1C(=O)Nc1cc(OC)c(OC)c(OC)c1
InChIKey: YSBRMONEYKDQHH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.44, ALogP 4.08, HBA 5, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): COCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21
InChIKey: OOFDJCZWEDLARK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.43, ALogP 0.74, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): Cc1ccc(CNC(=O)CC2N=C3c4ccccc4NC(=S)N3C2=O)cc1
InChIKey: UCPROVMQTQBZHD-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 378.46, ALogP 2.37, HBA 4, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): CCOC(=O)c1cc2c(nc1N=C(S)NCc1ccccc1)CCCC2
InChIKey: MFTHXNCEXZHZIC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.49, ALogP 3.84, HBA 4, HBD 2, PSA 63.58, QED 0.36
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: YBSIKOXROLRVDV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 459.96, ALogP 5.64, HBA 6, HBD 1, PSA 72.18, QED 0.27
Compound (SMILES): [Br-].c1ccc2c(C[n+]3csc4ccccc43)cccc2c1
InChIKey: GSOXGUOFGGTKAV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.38, ALogP 4.39, HBA 1, HBD 0, PSA 3.88, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCCC1
InChIKey: IJDOYIHEQCCWFV-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.51, ALogP 2.04, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): CC(C)N1CCc2nc(S)nc(O)c2C1
InChIKey: AXHMZPFIRXUQEJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 225.32, ALogP 1.24, HBA 5, HBD 2, PSA 49.25, QED 0.56
Compound (SMILES): CCOC(=O)C1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1
InChIKey: FORQBKKGQBHPBA-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.43, ALogP 3.29, HBA 7, HBD 1, PSA 109.85, QED 0.55
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccs1
InChIKey: BIAWGGYDQRXTRP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.47, ALogP 2.71, HBA 5, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): O=C1CCCN1CC1CCN(Cc2nc(CC3CC3)no2)CC1
InChIKey: MSEYPSAIWMIAKY-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 318.42, ALogP 1.86, HBA 5, HBD 0, PSA 62.47, QED 0.8
Compound (SMILES): CCOC(=O)c1c(NC(=O)Nc2ccc(F)cc2)sc(C(=O)N(C)C)c1C
InChIKey: YUYXMGDSYSAKAD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.44, ALogP 3.72, HBA 5, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): O=C1NC(=O)C(=NNC(=O)C2COc3cc4ccccc4cc3O2)C(=O)N1
InChIKey: FKDUGTDVNUGXEC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.31, ALogP -0.18, HBA 7, HBD 3, PSA 135.19, QED 0.63
Compound (SMILES): Fc1ccc(N2CCN(C(c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1
InChIKey: GEKYGCMWODMRGE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.57, ALogP 4.03, HBA 7, HBD 0, PSA 50.08, QED 0.43
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]12C
InChIKey: KQJSQWZMSAGSHN-WQBJYAPPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)Nc3ncc(C)s3)o2)c1
InChIKey: WKNYVTZSGCJHKK-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 376.46, ALogP 3.45, HBA 8, HBD 1, PSA 90.14, QED 0.63
Compound (SMILES): c1ccc(CNc2cc(-c3ccoc3)ncn2)cc1
InChIKey: AVFKCIZWDXPKRK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.29, ALogP 3.35, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): CCC(C)N=C(S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: FSZNNCUYEMYNRW-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 358.51, ALogP 3.88, HBA 4, HBD 2, PSA 49.75, QED 0.49
Compound (SMILES): CCN(C(=O)CSc1nnc(Cn2nnc3ccccc32)o1)c1nc(-c2ccccc2)cs1
InChIKey: VFKFLFASTMJKHA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 477.58, ALogP 4.13, HBA 10, HBD 0, PSA 102.83, QED 0.31
Compound (SMILES): O=C(O)COc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc1
InChIKey: XZBXTSDSAHVICM-JXMROGBWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.34, ALogP 2.81, HBA 5, HBD 3, PSA 108.33, QED 0.64
Compound (SMILES): Cc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1C
InChIKey: GOLPSKYPFAGMFT-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 319.37, ALogP 3.64, HBA 6, HBD 1, PSA 68.77, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)no1
InChIKey: HBALSFOEUCUZRZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.48, ALogP 4.58, HBA 7, HBD 2, PSA 101.63, QED 0.37
Compound (SMILES): O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1
InChIKey: POGNHMHPEPYGAQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 370.39, ALogP 0.94, HBA 6, HBD 3, PSA 113.32, QED 0.41
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(Cn3cc(-c4ccc(C)cc4)nc3-c3ccncc3)cc2)cc1
InChIKey: ZKMKWFWKIHHSEY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 472.59, ALogP 6.21, HBA 4, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCC(=O)O)c(C)c12
InChIKey: WSXWKNISHNSWCK-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 343.34, ALogP 2.21, HBA 5, HBD 2, PSA 109.75, QED 0.7
Compound (SMILES): O=C(CSCc1c(F)cccc1F)Nc1ccccc1
InChIKey: PYJVCRHKZHSKOR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.34, ALogP 3.84, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccccn1
InChIKey: NKECKSNFNCEJGU-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 326.4, ALogP 4.49, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): NC(=O)CC1Nc2cccc3cccc(c23)NC1=O
InChIKey: GMBVVHXSKFASRR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 255.28, ALogP 1.45, HBA 3, HBD 3, PSA 84.22, QED 0.76
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2CCC(C)CC2)CC1.O=C(O)C(=O)O
InChIKey: JQHTVBSIYFLQPO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.46, ALogP 1.92, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O=c1c(-c2ccccc2)nc2cncnc2n1-c1ccccc1
InChIKey: PARHHPWDHTYVKR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.32, ALogP 2.84, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): CSc1nccc(NC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: VDTQDDSACPSJOE-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 301.42, ALogP 3.75, HBA 4, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NNC(=O)c2cc3ccccc3o2)cc1
InChIKey: IAOLKQRELGNEME-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.45, ALogP 3.24, HBA 5, HBD 2, PSA 97.64, QED 0.46
Compound (SMILES): NC(=O)Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)s1
InChIKey: UQGPWPJJNWAJFP-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 399.5, ALogP 2.74, HBA 8, HBD 1, PSA 103.76, QED 0.46