lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIKey: ZYIBVBKZZZDFOY-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 785.67, ALogP 9.33, HBA 5, HBD 2, PSA 75.99, QED 0.14
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: PKPQBDYJYSMIPN-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 398.44, ALogP 2.73, HBA 9, HBD 0, PSA 88.36, QED 0.46
Compound (SMILES): Cc1ccc(Cn2c(SCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: KSBFILJASBFVJH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.49, ALogP 2.54, HBA 7, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): CCSC1=N/C(=C\C=C2/Oc3ccccc3N2CC)C(=O)S1
InChIKey: MNYFVQMYUGLTJW-RGPVUHAUSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 4529 nM (pChEMBL 5.340000152587891)
Descriptors: MW 332.45, ALogP 4.01, HBA 6, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)CCC4)c2)CC1
InChIKey: JKLSEEDJIMCTNQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.53, ALogP 2.28, HBA 4, HBD 1, PSA 86.79, QED 0.81
Compound (SMILES): c1ccc(C2=NN=C(NC3CC3)SC2)cc1
InChIKey: TYKZJKITBFVWJU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 231.32, ALogP 2.25, HBA 4, HBD 1, PSA 36.75, QED 0.85
Compound (SMILES): CC(C)c1cc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(O)c(C(C)C)c1
InChIKey: IHPZPHJWPIIMBK-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 442.51, ALogP 3.37, HBA 6, HBD 1, PSA 100.29, QED 0.69
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1
InChIKey: VEFXKVBNRAZUAN-VGOFMYFVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.46, ALogP 5.04, HBA 3, HBD 1, PSA 46.17, QED 0.44
Compound (SMILES): O=C1NC(c2ccccc2Cl)Nc2ccccc21
InChIKey: YTAHHRUYKJSTCG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.71, ALogP 3.19, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(C)CC2
InChIKey: LXIHMIXCQNRYSE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 235.28, ALogP 1.26, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c2)cc1OC
InChIKey: YRRHKSBORHLKLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.33, ALogP 5.25, HBA 4, HBD 1, PSA 56.79, QED 0.55
Compound (SMILES): Clc1ccccc1Nc1ncnc2c1nnn2Cc1ccccc1
InChIKey: FDZJHNXTWVLTFL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.79, ALogP 3.67, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): Cc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: QIZXNUBWHOWOPC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 446.55, ALogP 3.99, HBA 5, HBD 0, PSA 62.99, QED 0.59
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1
InChIKey: RFHDIJOOSVWXAF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.82, ALogP 4.49, HBA 5, HBD 1, PSA 94.61, QED 0.47
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIKey: CJASGCDXTGZLAE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.98, ALogP 4.4, HBA 4, HBD 1, PSA 54.34, QED 0.62
Compound (SMILES): Cc1ccc(OCCN2CCN(C)CC2)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIKey: NSQQWAGBDXTVPV-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  75420 nM (pChEMBL 4.123000144958496)
Descriptors: MW 279.34, ALogP 1.53, HBA 5, HBD 0, PSA 58.85, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCO)Cc2cc3ccc(C)c(C)c3nc2O)cc1
InChIKey: AOCAOXHEZJYCCN-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 400.5, ALogP 3.05, HBA 5, HBD 2, PSA 90.73, QED 0.66
Compound (SMILES): CC1=NN(C(=O)CCc2ccc3c(c2)OCO3)C(O)(C(F)(F)F)C1
InChIKey: KAARXXHMFMEOLE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.29, ALogP 2.21, HBA 5, HBD 1, PSA 71.36, QED 0.91
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])s1
InChIKey: YUSHBRYZJAWKNT-DHZHZOJOSA-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 343.32, ALogP 2.32, HBA 6, HBD 1, PSA 109.62, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: SHKQTJMOSSWAIC-ZHACJKMWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.31, ALogP 5.66, HBA 3, HBD 1, PSA 46.17, QED 0.43
Compound (SMILES): CCCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1
InChIKey: UKBQILWQTWFOAB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.54, ALogP 5.13, HBA 8, HBD 1, PSA 109.94, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: FBBKSODBIBNBSX-FQEVSTJZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.52, ALogP 3.23, HBA 5, HBD 3, PSA 113.18, QED 0.41
Compound (SMILES): N#Cc1ccc(C(=O)Nc2nnc(-c3ccccn3)o2)cc1
InChIKey: VROSEKICHDIJFW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.27, ALogP 2.26, HBA 6, HBD 1, PSA 104.7, QED 0.79
Compound (SMILES): O=C(CCCn1ncn2c(cc3occc32)c1=O)N1CCc2ccccc2C1
InChIKey: FWRMPHNQOQFZJE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.42, ALogP 2.61, HBA 6, HBD 0, PSA 72.75, QED 0.55
Compound (SMILES): Cc1ccc2cc(CN(CC3CCCO3)C(S)=NCc3ccco3)c(O)nc2c1
InChIKey: ZFNDNAOSOCWPRY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.53, ALogP 4.31, HBA 5, HBD 2, PSA 71.09, QED 0.36
Compound (SMILES): CN1C(=O)C(=Cc2ccc(-c3cccc(Cl)c3)o2)C(=O)N(C)C1=O
InChIKey: UCBALQAXTGTNRF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.75, ALogP 3.03, HBA 4, HBD 0, PSA 70.83, QED 0.62
Compound (SMILES): Cc1cccc(C)c1OCc1cc(C(=O)N2CCN(C3CCCC3)CC2)no1
InChIKey: GNOJBTMQTJRFQE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.49, ALogP 3.57, HBA 5, HBD 0, PSA 58.81, QED 0.79
Compound (SMILES): Nc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1
InChIKey: DPABTXZXPBXHFM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.49, ALogP 4.63, HBA 7, HBD 1, PSA 83.03, QED 0.42
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIKey: LIZDQGWOLVPHJH-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 479, ALogP 2.59, HBA 6, HBD 2, PSA 93.19, QED 0.66
Compound (SMILES): c1ccc(Cn2nnc3c(N4CCc5ccccc5C4)ncnc32)cc1
InChIKey: PVNRGJFVXNPSCS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.41, ALogP 2.83, HBA 6, HBD 0, PSA 59.73, QED 0.57
Compound (SMILES): Cc1ccc(-c2nnc(S)c3ccccc23)cc1
InChIKey: NVXPOHWMNIBODO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.34, ALogP 3.89, HBA 3, HBD 1, PSA 25.78, QED 0.66
Compound (SMILES): COc1ccc(CNc2ccc(Br)cc2)cc1
InChIKey: LJKLYFDMLGYRCA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 292.18, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCC(C)NCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: OSHCQEKXIGHYLP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.31, ALogP 2.67, HBA 4, HBD 1, PSA 64.4, QED 0.46
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc(C)c1
InChIKey: OOSULKAVFWFYGH-SFQUDFHCSA-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 = 3595 nM (pChEMBL 5.440000057220459)
Descriptors: MW 276.34, ALogP 3.8, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(C)cc1
InChIKey: YABICWGRDOCOPQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.4, ALogP 2.01, HBA 10, HBD 1, PSA 121.95, QED 0.52
Compound (SMILES): CC(C)(C)C1CCc2c(C(=O)NNC(=O)/C=C/C(=O)O)csc2C1
InChIKey: XDVMNNPUIJIAAN-VOTSOKGWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.44, ALogP 2.3, HBA 4, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(c3ccc(Br)cc3)C(C(=O)C3CO3)=N2)cc1
InChIKey: ZIMLEDCHIJAGIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.33, ALogP 2.87, HBA 5, HBD 0, PSA 79.34, QED 0.66
Compound (SMILES): COCCCN=C(S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: APLGOPMDXTVZMI-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 338.43, ALogP 2.04, HBA 5, HBD 1, PSA 71.21, QED 0.21
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCc4ccccc4C3)cc12
InChIKey: HRTVNJDEEDHNTO-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  40134 nM (pChEMBL 4.395999908447266)
Descriptors: MW 373.48, ALogP 4.59, HBA 4, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NC(C)Cc2cnccn2)cc1OC1CCN(C(C)C)CC1
InChIKey: NJVKOEYRCZDWBN-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: JHICC_CHT_Inh_3H uptake_CRC. (Class of assay: confirmatory) 
Measurement: IC50  7505.94 nM (pChEMBL 5.125)
Descriptors: MW 412.53, ALogP 3.1, HBA 6, HBD 1, PSA 76.58, QED 0.72
Compound (SMILES): O=C(NCc1ccco1)c1ccc(COc2cccc3ccccc23)cc1
InChIKey: DBHHMVWLAFQVAI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.41, ALogP 4.94, HBA 3, HBD 1, PSA 51.47, QED 0.53
Compound (SMILES): C=CCn1c(SCc2ccc3c(c2)OCO3)nc2scc(-c3ccco3)c2c1=O
InChIKey: OCKZFOSIMJBLQD-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.5, ALogP 4.93, HBA 8, HBD 0, PSA 66.49, QED 0.25
Compound (SMILES): COC(=O)c1cc(C(=O)Nc2nnc(CC(C)(C)C)s2)cc([N+](=O)[O-])c1
InChIKey: CJEMVAAEQWZJFG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12700 nM (pChEMBL 4.895999908447266)
Descriptors: MW 378.41, ALogP 3.07, HBA 8, HBD 1, PSA 124.32, QED 0.48
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2ccc(Br)o2)c(C)c1
InChIKey: SXAWLIKODXWERI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.24, ALogP 3.79, HBA 3, HBD 2, PSA 54.27, QED 0.81
Compound (SMILES): CCOc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIKey: UBRZHSMBWICOPJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.37, ALogP 1.92, HBA 5, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): Cc1ccccc1-n1c(SCc2csc(Nc3ccccc3)n2)nnc1-c1cccnc1
InChIKey: FJELEABLMRTDEH-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 456.6, ALogP 6.13, HBA 8, HBD 1, PSA 68.52, QED 0.3
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1c(O)nc2c(c1O)CCCC2
InChIKey: ZHRGBHLYLOPYRD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.31, ALogP 2.33, HBA 5, HBD 4, PSA 102.68, QED 0.64
Compound (SMILES): CCOc1cccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1
InChIKey: DLPZOOSOWNYQGJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 4.85, HBA 5, HBD 1, PSA 77.25, QED 0.54
Compound (SMILES): CC(C)OC(=O)CCCN1C(=O)c2ccc(N)cc2C1=O
InChIKey: OZJQBAQHELNEBY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 290.32, ALogP 1.6, HBA 5, HBD 1, PSA 89.7, QED 0.51
Compound (SMILES): CCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCCCn2ccnc2)c1
InChIKey: ZYIGZKMAPGPBIG-HAVVHWLPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.57, ALogP 4.64, HBA 7, HBD 1, PSA 97.76, QED 0.19
Compound (SMILES): O=C(NCCCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: LIKMLFJMEZAXHJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4330 nM (pChEMBL 5.363999843597412)
Descriptors: MW 284.31, ALogP 2.96, HBA 3, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)C(c2ccc[nH]2)C2CCCC=C12
InChIKey: MUDRVGIGKNSODE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 289.34, ALogP 2.61, HBA 4, HBD 2, PSA 113.18, QED 0.83
Compound (SMILES): CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1
InChIKey: WYMPXWBKIMANQJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.42, ALogP 4.99, HBA 5, HBD 1, PSA 83.21, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNS(=O)(=O)c2ccccc2)cc1
InChIKey: CFBLQGYTXNKODL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.44, ALogP 1.49, HBA 4, HBD 3, PSA 87.3, QED 0.58
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: IBGUAUZZMLDYFF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 5674 nM (pChEMBL 5.25)
Descriptors: MW 440.52, ALogP 3.43, HBA 4, HBD 2, PSA 103.78, QED 0.69
Compound (SMILES): Sc1nc2ccc(Cl)cc2s1
InChIKey: CLHLOHAQAADLRA-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 201.7, ALogP 3.24, HBA 3, HBD 1, PSA 12.89, QED 0.65
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)cc1OC
InChIKey: OXIUUAPQNJSCOB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4350 nM (pChEMBL 5.361999988555908)
Descriptors: MW 499.6, ALogP 5.53, HBA 9, HBD 0, PSA 88.09, QED 0.24
Compound (SMILES): O=CN(/C=C1\Sc2ccccc2C1=O)Cc1ccccc1
InChIKey: CIFWOGZODTYLBU-WJDWOHSUSA-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 295.36, ALogP 3.48, HBA 3, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): Cc1ccc(Nc2nc(COC(=O)C3CC3)cs2)cc1
InChIKey: JQGKEFRCYOJVPS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.37, ALogP 3.65, HBA 5, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): COc1cccc(Nc2nc(-c3sc(NC(=O)c4ccco4)nc3C)cs2)c1
InChIKey: MLLKTOICHBSFMD-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 412.5, ALogP 5.17, HBA 8, HBD 2, PSA 89.28, QED 0.45
Compound (SMILES): COc1ccc(-c2nnc(SC(=O)N3c4ccccc4Sc4ccccc43)o2)cc1
InChIKey: HEMKJQZGSZRNBB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.51, ALogP 6.26, HBA 7, HBD 0, PSA 68.46, QED 0.35
Compound (SMILES): Cc1cccc(NC(S)=Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: RIGZALWJVHTLOB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.24, ALogP 5.33, HBA 1, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): COc1cc(/C=C2/C(=O)N=C(N)N2C)cc(OC)c1OC
InChIKey: JDUJSLKXSZBSMX-UITAMQMPSA-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 291.31, ALogP 0.84, HBA 6, HBD 1, PSA 86.38, QED 0.83
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)C(C(=O)NC(C)(C)C)c3cccs3)n2)o1
InChIKey: OZLLQNYPEWLMHE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 482.57, ALogP 3.58, HBA 9, HBD 1, PSA 119.29, QED 0.41
Compound (SMILES): CN1Cc2c(N3CCOCC3)nc3sc(C(=O)c4ccc(Br)cc4)c(N)c3c2CC1(C)C
InChIKey: UGNNMDXWWRPWRF-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 515.48, ALogP 4.48, HBA 7, HBD 1, PSA 71.69, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)ON=C1CCCC1
InChIKey: XNARUPPBFLWGSI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.7, ALogP 3.82, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)c3ccccc3)sc2n1
InChIKey: JKFYVJIMIFVKOB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.37, ALogP 3.73, HBA 4, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cccs3)N3CCC[C@@]123
InChIKey: LGMVNSAHYMEUSO-QOKNQOGYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 5690 nM (pChEMBL 5.244999885559082)
Descriptors: MW 324.45, ALogP 3.69, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): N#CNC(=Nc1cccc(F)c1)SCc1cccc(F)c1
InChIKey: UMJADEHZELTLFJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.34, ALogP 3.96, HBA 3, HBD 1, PSA 48.18, QED 0.4
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CC(C)(C)OC2
InChIKey: SCBBTMQMSFJAIK-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.48, ALogP 2.05, HBA 7, HBD 1, PSA 77.1, QED 0.79
Compound (SMILES): CCCCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: FUVFXEPSEJYQLP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.52, ALogP 2.39, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): COc1ccc(C(=O)n2c(N)nc3ccccc32)cc1OC.Cl
InChIKey: YHNZRHCJAQYNFP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.31, ALogP 2.32, HBA 6, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(-n3cccn3)n2)c1
InChIKey: BUYUUUOBQAZMNI-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 320.27, ALogP 3.36, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): CCCc1ccc(-c2c(C)sc(N)c2C#N)cc1
InChIKey: RBANQTNMICYSAA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.37, ALogP 4.13, HBA 3, HBD 1, PSA 49.81, QED 0.9
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(-c2ccccc2C)nc2ccccc12
InChIKey: XVTAZPVCTMUAAU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.47, ALogP 3.75, HBA 3, HBD 3, PSA 66.38, QED 0.29
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1Cc1ccco1
InChIKey: ACZVFGLWHWHMHB-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 478.57, ALogP 4.85, HBA 8, HBD 1, PSA 91.41, QED 0.33
Compound (SMILES): O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccccc1O
InChIKey: JQHGGNXOYQQDBA-NTCAYCPXSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 394.39, ALogP 0.83, HBA 6, HBD 4, PSA 127.84, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)OCc1cc(-c2ccc(Cl)cc2)on1
InChIKey: IPCFIQPBQANGGF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 328.76, ALogP 4.74, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): CCc1ccc2nc(SCC(=O)N(CC)CC)c(C#N)cc2c1
InChIKey: XUSQAHSCPIIXTC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 327.45, ALogP 3.63, HBA 4, HBD 0, PSA 56.99, QED 0.76
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N=C(Nc1nc3ccccc3o1)NC2c1ccccn1
InChIKey: GDVZNNUXEGUATE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.44, ALogP 3.98, HBA 7, HBD 2, PSA 92.41, QED 0.69
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN(C)S(=O)(=O)c4ccccc4)cc3)sc2c1
InChIKey: USIIXUGWMBMWGP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 4.53, HBA 5, HBD 1, PSA 79.37, QED 0.47
Compound (SMILES): COc1cc(OC)cc(-c2nnc(Sc3ccc(C=O)cc3[N+](=O)[O-])o2)c1
InChIKey: ANYAVENELUNNSE-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 387.37, ALogP 3.63, HBA 9, HBD 0, PSA 117.59, QED 0.34
Compound (SMILES): S=C(NCCC1=CCCCC1)Nc1ccccc1
InChIKey: FNANSWWPDQNWLD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 260.41, ALogP 3.86, HBA 1, HBD 2, PSA 24.06, QED 0.63
Compound (SMILES): O=C(NCc1ccco1)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F
InChIKey: NKWUELDDKMMERH-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5409 nM (pChEMBL 5.269999980926514)
Descriptors: MW 414.46, ALogP 2.85, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): CN1CCC(N(C)CC(=O)Nc2cccc(Oc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIKey: ZCOVCCJIQHSBCR-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 353.47, ALogP 3.44, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1
InChIKey: DMQSOUZOACCKLY-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 499.58, ALogP 3.47, HBA 8, HBD 1, PSA 119.04, QED 0.37
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)c[nH]1
InChIKey: PLMBPRNPVNHZRQ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2022 nM (pChEMBL 5.690000057220459)
Descriptors: MW 224.72, ALogP 3.45, HBA 2, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): COc1ccc(CCN2C(=O)c3cccc4c(C(=O)N5CCCCC5)ccc(c34)C2=O)cc1OC
InChIKey: MRWOGWMLFAQLHW-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 472.54, ALogP 4.32, HBA 5, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): CCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: PHVUFPFACYYGLS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate after 30 mins in presence of FAD by amplex red reagent based fluorescence assay
Measurement: IC50 = 25660 nM (pChEMBL 4.590000152587891)
Descriptors: MW 364.86, ALogP 2.78, HBA 6, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)N2CCCN(C(=O)c3ccc(C)o3)CC2)o1
InChIKey: GZVVVGPSNMADPH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 316.36, ALogP 2.48, HBA 4, HBD 0, PSA 66.9, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3)c3ccccc32)c(OC)c1
InChIKey: GRAHFHBDNQKUIY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.54, ALogP 4.27, HBA 6, HBD 1, PSA 86.63, QED 0.42