lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: WYDALEWSLMNXDW-WQRHYEAKSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 562.83 nM (pChEMBL 6.25)
Descriptors: MW 470.53, ALogP 3.73, HBA 7, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3cnccn3)c2)cc1Br
InChIKey: BVSXNMZFRHTIMS-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 463.31, ALogP 3.3, HBA 6, HBD 2, PSA 110.28, QED 0.58
Compound (SMILES): O=C1CC(=O)c2c1cccc2[N+](=O)[O-]
InChIKey: GIJFSQFSAXUVLD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 191.14, ALogP 1.36, HBA 4, HBD 0, PSA 77.28, QED 0.38
Compound (SMILES): CCCCSCc1[nH]c(O)nc1C(=O)CCCCC(=O)OCC
InChIKey: ZUEZJFKUYRXIFH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.46, ALogP 3.45, HBA 6, HBD 2, PSA 92.28, QED 0.34
Compound (SMILES): CCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O
InChIKey: UCNRKIGNPMYPKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.22, ALogP 3.22, HBA 5, HBD 1, PSA 83.09, QED 0.81
Compound (SMILES): Cc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)nc(C)c2c1
InChIKey: CMYGWHJLBFTZJO-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 325.39, ALogP 4.45, HBA 5, HBD 0, PSA 68.92, QED 0.31
Compound (SMILES): CC(=O)c1sc(Nc2nc3ccc(F)cc3s2)nc1C
InChIKey: AZADNRHRHIYHGB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.38, ALogP 4.15, HBA 6, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)n[nH]2)cc1
InChIKey: VHWPBROOEIJLIW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 218.21, ALogP 1.78, HBA 3, HBD 2, PSA 75.21, QED 0.82
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/c1cc(C(=O)O)c2ccccc2n1
InChIKey: AIZMZDXRMGAZLC-CMDGGOBGSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 365.39, ALogP 4.13, HBA 5, HBD 1, PSA 77.88, QED 0.71
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)o1
InChIKey: BKXVJUWSFPDUDR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 410.28, ALogP 4.78, HBA 6, HBD 1, PSA 77.25, QED 0.59
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(C)s1
InChIKey: GAYXZXNQKYXMRM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.51, ALogP 3.94, HBA 6, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): O=C(CSc1ncccn1)N1CCCc2ccccc21
InChIKey: ULFFVEAJOCSNRQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.37, ALogP 2.55, HBA 4, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): CSc1nc2ccc(Br)cn2c(=O)c1C#N
InChIKey: GPMNKCXXUCDEQE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.15, ALogP 2.05, HBA 5, HBD 0, PSA 58.16, QED 0.6
Compound (SMILES): CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)O)C1=O
InChIKey: YZPODLMYRGWHGR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 1.69, HBA 3, HBD 2, PSA 86.71, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C)n3cccc3c2=O)c(C)c1
InChIKey: LIJIQNPOVHBUMC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.36, ALogP 2.06, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(O)[C@H]3C[C@@H]12.Cl
InChIKey: GVSJQNRGSCOSNJ-SOWCIAKPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.86, ALogP 0.26, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CN(C)CCCNCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12.O=C(O)C(=O)O
InChIKey: KVVPLOGOEULYGC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.48, ALogP 3.57, HBA 4, HBD 1, PSA 37.27, QED 0.5
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCc2ccccc21
InChIKey: YAQOJQMJIBNWFM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.79, ALogP 4.51, HBA 3, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc2[nH]cnc2c1
InChIKey: ASBUHAHQUOLWDJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.23, ALogP 3.58, HBA 3, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1cccs1
InChIKey: OGCRNKFPSWNCQW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 427.45, ALogP 4.77, HBA 5, HBD 1, PSA 54.88, QED 0.35
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1c(-c2cccs2)nc2ccccn12
InChIKey: MIBRQHGSJJTILR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.31, ALogP 5.39, HBA 5, HBD 1, PSA 55.63, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccccc1F
InChIKey: URQJUKDSDHXCAS-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.43, ALogP 5.36, HBA 4, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): O=C1CC(C2CCCO2)C(=O)N1Cc1ccccc1
InChIKey: NCQDYRZPXZGQQT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.3, ALogP 1.74, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): Cc1noc(/C=C/c2nn(C)cc2Cl)c1[N+](=O)[O-]
InChIKey: YYWZGBCBOAQZIN-ONEGZZNKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.66, ALogP 2.45, HBA 6, HBD 0, PSA 86.99, QED 0.63
Compound (SMILES): CNc1nc(C)cc(C)c1S(=O)(=O)c1ccc(C)cc1
InChIKey: QPDWOBCJVJJMBU-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 290.39, ALogP 2.88, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CCC(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O
InChIKey: JMTVJWPQYBJTGF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.26, ALogP 4.86, HBA 3, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): COc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIKey: OJJNVXRBALHSLN-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 374.46, ALogP 1.98, HBA 4, HBD 0, PSA 66.92, QED 0.8
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C\c3coc4ccccc4c3=O)C(=N)N12
InChIKey: AMBSMJGRIPOLHJ-GDWDSQERSA-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 370.42, ALogP 2.73, HBA 7, HBD 1, PSA 99.09, QED 0.61
Compound (SMILES): O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1c(F)cccc1F
InChIKey: KYQIVMVNTSYLHV-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 352.55, ALogP 4.08, HBA 2, HBD 1, PSA 49.93, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)CC1
InChIKey: FSKXDTJSYHFOCT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 498.58, ALogP 4.43, HBA 5, HBD 1, PSA 74.35, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)NCCN1CCCCC1
InChIKey: WLCQXSHKJDDNQP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.81, ALogP 2.96, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): FC(F)(F)c1nnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1
InChIKey: DCULERZJGVTOOL-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 404.46, ALogP 4.47, HBA 5, HBD 0, PSA 32.26, QED 0.64
Compound (SMILES): COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1
InChIKey: QVUCQAPXNPTARQ-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 456.53, ALogP 1.74, HBA 9, HBD 1, PSA 111.47, QED 0.52
Compound (SMILES): CCC1CCCCN1C(=O)CCS(=O)(=O)c1ccccc1
InChIKey: CWXJJHWLPMEXKW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67574 nM (pChEMBL 4.170000076293945)
Descriptors: MW 309.43, ALogP 2.64, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): COCCNC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F
InChIKey: IWQNAZVYEJUBSM-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 358.32, ALogP 2.51, HBA 6, HBD 2, PSA 81.32, QED 0.8
Compound (SMILES): Cc1ccc(C)c2sc(NC(=O)c3nc4ccccc4s3)nc12
InChIKey: WNLTZYYJNWEBOP-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 339.45, ALogP 4.78, HBA 5, HBD 1, PSA 54.88, QED 0.57
Compound (SMILES): CSc1nc2c(c(OC(=O)c3cccc(Cl)c3)n1)CCCC2
InChIKey: UWHVBUYWRCUTFA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.83, ALogP 3.95, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(NC(=O)Cc2ccc(Br)cc2)c1
InChIKey: BCDIYTWAEFCIDO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.29, ALogP 4.16, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CCCOn1c(OCC(C)C)nc2ccccc2c1=O
InChIKey: POGWANHLTBLBDW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.34, ALogP 2.27, HBA 5, HBD 0, PSA 53.35, QED 0.81
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(Br)o1
InChIKey: RRTUMSHEJGWHEN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.22, ALogP 3.3, HBA 8, HBD 0, PSA 95.43, QED 0.36
Compound (SMILES): O=C(c1c(O)cc(O)cc1O)C1c2c(cc(O)c3c2O[C@H](c2ccc(O)cc2)[C@@H](O)C3)OC1c1ccc(O)cc1
InChIKey: YXPCHLHMGOFXRA-DHGPJANISA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 544.51, ALogP 4.06, HBA 10, HBD 7, PSA 177.14, QED 0.19
Compound (SMILES): CC(=O)c1ccc(-c2ccccc2[C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)cc1
InChIKey: CGWMRILFMLZEBA-UFAZYNLISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.57, ALogP 6.47, HBA 2, HBD 0, PSA 37.38, QED 0.34
Compound (SMILES): COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)c3ccccc3C2=O)c1
InChIKey: FGRAVBOCOHVAOX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.31, ALogP 4.54, HBA 5, HBD 0, PSA 83.99, QED 0.38
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)sc21
InChIKey: UQBMCALQLSXRMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.94, ALogP 4.15, HBA 6, HBD 0, PSA 71.58, QED 0.47
Compound (SMILES): COc1ccc(OC)c(-c2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: KSGHONUDPOPJAA-HZHRSRAPSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 410.5, ALogP 3.99, HBA 5, HBD 1, PSA 76.99, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc21
InChIKey: YJIJTUKSVKZHOY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.45, ALogP 4.37, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N
InChIKey: HBURMDUSFMIZFW-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 284.32, ALogP 2.23, HBA 6, HBD 1, PSA 113.68, QED 0.79
Compound (SMILES): O=C(CSc1ccc(Br)cc1)Nc1ccccc1Oc1ccccc1
InChIKey: XLLBYORMTVPZJT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.32, ALogP 5.97, HBA 3, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): Cc1cc2c(cc1C)C(c1ccsc1)CC(=O)N2
InChIKey: AZOHVYIQQDEUMN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.36, ALogP 3.84, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1
InChIKey: IWDDMLCHUYBHHD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.24, ALogP 3.7, HBA 5, HBD 3, PSA 120.9, QED 0.59
Compound (SMILES): CC(C)Cn1c(C(C)NC(=O)Cc2ccccc2)nc2ccccc21
InChIKey: FJRBJBCPZLEGLN-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 335.45, ALogP 4.11, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: MZZHSRKYPOZOSH-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 408.89, ALogP 5.33, HBA 4, HBD 2, PSA 79.08, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)N2CCC(=O)N(C(COCc3cccc(Cl)c3)Cc3ccccc3)CC2)c1
InChIKey: CKJCEGMZNRZIRZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 491.03, ALogP 5.15, HBA 3, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIKey: COHYHHYKQNHPKC-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 298.36, ALogP 2.32, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1ccc(F)cc1
InChIKey: LYQPBXPFEPDQJB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.51, ALogP 3.98, HBA 6, HBD 1, PSA 75.94, QED 0.65
Compound (SMILES): COc1cc(-n2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)cc(OC)c1OC
InChIKey: MMSDNALYHVGLDC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 418.45, ALogP 3.23, HBA 7, HBD 0, PSA 71.69, QED 0.48
Compound (SMILES): COc1ccc2cc(CN(C(=O)Nc3ccccc3)C3CCCC3)c(O)nc2c1
InChIKey: HXPQOMNNFINNPP-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.47, ALogP 4.93, HBA 4, HBD 2, PSA 74.69, QED 0.65
Compound (SMILES): CCOC(=O)CSC1=N/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)N1C
InChIKey: SYJIJDWVDIGIKU-GHXNOFRVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.45, ALogP 2.18, HBA 8, HBD 0, PSA 86.66, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccs1
InChIKey: NYBMJRNRDGDXAX-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 290.34, ALogP 2.39, HBA 6, HBD 1, PSA 85.34, QED 0.86
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccc(F)cc3)cc21
InChIKey: HNVBFAVZIWXKOE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.47, ALogP 3.83, HBA 5, HBD 1, PSA 59.27, QED 0.71
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)c2ccc(F)cc2)C1.O=C(O)C(=O)O
InChIKey: HDNILHMHHJTEKZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.34, ALogP 2.28, HBA 4, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): COc1cccc(CNc2nc3ccccc3n2CCN2CCCCC2)c1
InChIKey: GGZIUOCPEYNTJD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.49, ALogP 4.14, HBA 5, HBD 1, PSA 42.32, QED 0.68
Compound (SMILES): COc1cccc(-n2c(S)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIKey: WWBQTFCERBXKGU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.49, ALogP 2.48, HBA 7, HBD 1, PSA 77.32, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)CSc2ccsc2[N+](=O)[O-])cc1
InChIKey: PCZWEPNITHKPMA-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 338.41, ALogP 3.07, HBA 6, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2
InChIKey: VHKMWKMRORGAPU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.96, ALogP 4.95, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2)cc1
InChIKey: GYQZHFIHDHERJS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.41, ALogP 2.08, HBA 4, HBD 2, PSA 92.34, QED 0.84
Compound (SMILES): O=C(CNC(=O)c1cc(O)nc2ccccc12)Nc1ccc(F)c(F)c1
InChIKey: NZXJKNYNMIGDEB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67536 nM (pChEMBL 4.170000076293945)
Descriptors: MW 357.32, ALogP 2.59, HBA 4, HBD 3, PSA 91.32, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(C)cc2)cc1[C@H]1[C@@H]2C=CCC[C@@]2(C)C(=O)N1Cc1ccccc1
InChIKey: UYTCXJUVDNZGAE-BTIIJPOSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.58, ALogP 6.73, HBA 2, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): CCCCCCSc1cc(-c2nc3cnccn3c2NCc2ccccc2)ccc1OC.O=C(O)C(F)(F)F
InChIKey: QAYRWDHZKXRQFA-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3613 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.62, ALogP 6.69, HBA 6, HBD 1, PSA 51.45, QED 0.21
Compound (SMILES): Cc1oc(-c2cccs2)nc1C[S+]([O-])CC(=O)NCCc1ccccc1
InChIKey: FJRSKBXWRTUPLF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.51, ALogP 3.32, HBA 5, HBD 1, PSA 78.19, QED 0.6
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(CC)CC1
InChIKey: BJSSJUHNGMUJFQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 491.61, ALogP 1.96, HBA 8, HBD 1, PSA 108.22, QED 0.63
Compound (SMILES): COCCNC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: JKFRMSCVOFIKOX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.46, ALogP 2.23, HBA 3, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): Cc1cccc2nc(-c3ccc(Cl)s3)c(Nc3ccc4c(c3)OCCO4)n12
InChIKey: CVIWCAOCBJXMCL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.89, ALogP 5.54, HBA 6, HBD 1, PSA 47.79, QED 0.49
Compound (SMILES): CC(C)CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCC(C)C
InChIKey: JRGKETADXHESNW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 453.56, ALogP 4.8, HBA 5, HBD 2, PSA 84.23, QED 0.48
Compound (SMILES): CCOC(=O)CNC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1ccc(OC)c(Br)c1
InChIKey: KMOAUCDEFVTELT-RTWAWAEBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 508.32, ALogP 3.44, HBA 8, HBD 1, PSA 109.39, QED 0.57
Compound (SMILES): Cc1cc(C)cc(NC(=S)N2CCN(c3ccccn3)CC2)c1
InChIKey: HJDHFZKZYLTXTK-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 326.47, ALogP 3.22, HBA 3, HBD 1, PSA 31.4, QED 0.86
Compound (SMILES): CSCCC(NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: DLIQXUZVQZDIAU-MFOYZWKCSA-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 487.49, ALogP 2.42, HBA 8, HBD 3, PSA 157.1, QED 0.26
Compound (SMILES): CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCCc2ccccc2)C1
InChIKey: NBYRZPXMWJPDPW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.51, ALogP 2.57, HBA 6, HBD 1, PSA 75.42, QED 0.7
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21
InChIKey: RCXRGCYXKQKOQU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.3, ALogP 1.89, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): COC(=O)[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(C)C
InChIKey: YZMPQGGCSUALNL-NSHDSACASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.29, ALogP 2.9, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCC2)C(=O)N1CCOCC1
InChIKey: XODHDFQTOZYHSQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.39, ALogP 1.12, HBA 5, HBD 2, PSA 95.94, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(SC(F)F)cc3)no2)cc1F
InChIKey: HKOGEHHRZWIHOW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.38, ALogP 5.36, HBA 4, HBD 1, PSA 55.13, QED 0.61
Compound (SMILES): CC1(N2CCOCC2)CC2(O)C(=[N+]1[O-])CCc1nonc12
InChIKey: HCRTYOPGOIYNCG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.31, ALogP -0.39, HBA 7, HBD 1, PSA 97.69, QED 0.56
Compound (SMILES): CCc1cc[n+](C2=Nc3ccccc3[N-]C2=C(C#N)C#N)cc1
InChIKey: VBSXFPPJVMRWRR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.34, ALogP 3.43, HBA 3, HBD 0, PSA 77.92, QED 0.6
Compound (SMILES): COc1cc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1
InChIKey: LXBPXTWQWUEGEN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.4, ALogP 2.52, HBA 5, HBD 2, PSA 93.73, QED 0.86
Compound (SMILES): COc1cccc(-c2nn3c(-c4cccc(C)c4)nnc3s2)c1
InChIKey: VLHYGHWPJKQCGG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.39, ALogP 3.84, HBA 6, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): CCOCCCN=C(S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3
InChIKey: RSOYCKZHDINCSE-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 415.52, ALogP 2.94, HBA 7, HBD 3, PSA 100.79, QED 0.24
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: JBZQBOSJQSIXPT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.63, ALogP 3.85, HBA 8, HBD 2, PSA 83.2, QED 0.56
Compound (SMILES): CCOC(=O)C(C)On1c(-c2ccc(Cl)cc2)nc2ccc([N+](=O)[O-])cc21
InChIKey: XXZFOYHDEVYSHL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.8, ALogP 3.65, HBA 7, HBD 0, PSA 96.49, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3ccccc23)cc1
InChIKey: YVAKWSMPQOHQDS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.34, ALogP 3.83, HBA 5, HBD 0, PSA 68.92, QED 0.32
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCc1ccc(F)cc1
InChIKey: PHQPNGNEMITABM-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 447.49, ALogP 2.22, HBA 6, HBD 1, PSA 101.62, QED 0.62