lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)cc1F
InChIKey: FGHWMXIXDSEMKW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 393.42, ALogP 4.95, HBA 4, HBD 2, PSA 84.27, QED 0.44
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1CN1CCCCC1
InChIKey: YJLSEOKLMNCBLJ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.38, ALogP 3.81, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1ccc(C2N=C(c3ccccc3)NC(c3ccccc3)=N2)cc1
InChIKey: XQUOGOQYORWAMM-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 341.41, ALogP 4.19, HBA 4, HBD 1, PSA 45.98, QED 0.77
Compound (SMILES): Cc1ccc2cc(C)c(SCC(=O)NCc3ccco3)nc2c1
InChIKey: OGUUAUVOXFNNFF-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 326.42, ALogP 3.85, HBA 4, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)c3c(C(F)F)cc(C)nc32)n1
InChIKey: HGPPXJSOLYLIPG-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 303.32, ALogP 3.38, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): CCOC(=O)c1cc2occc2n1CC(=O)Nc1ccc(OC)cc1OC
InChIKey: YQWFKUYIZTVEHB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.38, ALogP 3.07, HBA 7, HBD 1, PSA 91.93, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1.O=C(O)C(=O)O
InChIKey: GOJUWIHSYRYBIR-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 418.48, ALogP 2.06, HBA 6, HBD 1, PSA 112.86, QED 0.57
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3nc(NCc4ccc(N(C)C)cc4)ccc3c2)CC1
InChIKey: FBAPHZVPOOIAEB-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 438.6, ALogP 4.33, HBA 5, HBD 1, PSA 65.54, QED 0.62
Compound (SMILES): Cc1cc(=O)oc2c(N)c(O)ccc12
InChIKey: OBCTUTOUGBMEOK-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 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 191.19, ALogP 1.39, HBA 4, HBD 2, PSA 76.46, QED 0.37
Compound (SMILES): CC(C)C(NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: DLOAQYTUCXVVAC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.54, ALogP 2.71, HBA 5, HBD 2, PSA 104.39, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIKey: IKBBUEQKYXSPPA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 325.37, ALogP 1.05, HBA 5, HBD 3, PSA 114.43, QED 0.73
Compound (SMILES): CCCc1cc(C(=O)N2CCN(c3ccccc3C)CC2)cs1
InChIKey: NWGUZIIUTPEQKI-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 328.48, ALogP 3.97, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)NCc1ccccc1
InChIKey: YGRDKBKOVGQOSP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.48, ALogP 3.42, HBA 4, HBD 3, PSA 112.57, QED 0.54
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1
InChIKey: ANGNHBHLMJXGMV-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 402.52, ALogP 5.91, HBA 5, HBD 1, PSA 67.77, QED 0.44
Compound (SMILES): COc1ccccc1CCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)CC1
InChIKey: HMBGVCLUGIHQPS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.63, ALogP 4.32, HBA 7, HBD 1, PSA 85.17, QED 0.41
Compound (SMILES): CCCCc1ccc(NC(S)=NCCc2ccc(F)cc2)cc1
InChIKey: DYZYHIFBALBRLH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.47, ALogP 5.11, HBA 1, HBD 2, PSA 24.39, QED 0.41
Compound (SMILES): COc1cc2c(OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIKey: KEGZEHANNYRNOK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.39, ALogP 3.85, HBA 8, HBD 0, PSA 89.52, QED 0.46
Compound (SMILES): Cc1nc2cnc(N3CCN(C)CC3)nc2n(C)c1=O
InChIKey: SKDFBHSIJNHDMR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.33, ALogP -0.22, HBA 7, HBD 0, PSA 67.15, QED 0.72
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1
InChIKey: SQCMJZOLKPUGMN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.42, ALogP 1.86, HBA 6, HBD 1, PSA 84.4, QED 0.65
Compound (SMILES): Cc1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1C
InChIKey: XFMAXWPDQDAEIZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.39, ALogP 2.65, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): CC(=O)c1cnc2cc(-c3ccc(Cl)cc3)nn2c1C
InChIKey: VCZCNKURKQUDGC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.73, ALogP 3.56, HBA 4, HBD 0, PSA 47.26, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)c2cn(C3CCCC3)c(=O)c3c2c2ccccc2n3C)o1
InChIKey: JBHFOQWSYKYYLA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.48, ALogP 4.44, HBA 5, HBD 1, PSA 69.17, QED 0.55
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1
InChIKey: MZNJXZDQDUYAJS-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 446.94, ALogP 4.05, HBA 6, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cccnc1
InChIKey: TZWBLAPETXQHLH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.45, ALogP 2.82, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): Cc1ccccc1N=C(NOCc1ccccc1)c1nonc1N
InChIKey: ZTMWNGJTVSIBAZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.36, ALogP 2.76, HBA 6, HBD 2, PSA 98.56, QED 0.43
Compound (SMILES): Cn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccccc3)nnc12
InChIKey: QNVCKQLVCVHXIR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.43, ALogP 1.89, HBA 7, HBD 1, PSA 81.29, QED 0.58
Compound (SMILES): Cc1c(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: QNFIAXIFYORZDK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.51, ALogP 3.65, HBA 6, HBD 1, PSA 93.41, QED 0.44
Compound (SMILES): C[C@@]1(C(NC(=O)c2cccs2)c2ccc(-c3ccccc3)cc2)C[C@H]1C1CCCCC1
InChIKey: CSVWAUMVMIFHBS-JZCGGAAQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.63, ALogP 7.49, HBA 2, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): S=C(NCCc1ccccc1)NCc1cccs1
InChIKey: NGFPILQBEUNZPU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.43, ALogP 2.95, HBA 2, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2cnccn2)cc1
InChIKey: FQVOLPMKOZHTMO-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 285.33, ALogP 2.02, HBA 7, HBD 1, PSA 65.72, QED 0.75
Compound (SMILES): O=S1(=O)N=C(Oc2cccc3ccccc23)c2ccccc21
InChIKey: PVYYHPVCCGWYIM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.35, ALogP 3.37, HBA 3, HBD 0, PSA 55.73, QED 0.69
Compound (SMILES): CN1CCN(CC#CCC(O)(c2ccccc2)C2CCCC2)CC1.Cl
InChIKey: UTNARMLTDJECBD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.48, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cc(OC)ccc3[nH]2)cc1
InChIKey: UTUWGOUHVLSVIJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 343.41, ALogP 3.31, HBA 5, HBD 2, PSA 76.24, QED 0.67
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1ccccc1N1CCCCCC1
InChIKey: YZVPKTNHPGPCIU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.5, ALogP 4.94, HBA 5, HBD 1, PSA 58.37, QED 0.63
Compound (SMILES): CC(C)CC(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1
InChIKey: HRZMRHLNPUWMPX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.37, ALogP 2.61, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): CCn1ncc(Br)c1C(=O)N(C)C12CC3CC(CC(C3)C1)C2
InChIKey: CXOOZXUQAWNEJX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.3, ALogP 3.71, HBA 3, HBD 0, PSA 38.13, QED 0.82
Compound (SMILES): COC(=O)CSc1cc(C)nc2ccc(OC)cc12
InChIKey: AWVIKXCYKGZSHM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 277.35, ALogP 2.82, HBA 5, HBD 0, PSA 48.42, QED 0.64
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2ccc(OC)cc2)c1
InChIKey: QEGUAJMTJJLLAR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.99, ALogP 4.54, HBA 4, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): Cc1ccc(Cn2c(NC(=O)c3ccco3)nc3ccccc32)cc1
InChIKey: LHERJLPNWIFDNT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 4.24, HBA 4, HBD 1, PSA 60.06, QED 0.61
Compound (SMILES): COc1cc(O)c(C(CCN2CCOCC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: LAKPECUFUSDQMO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.52, ALogP 3.33, HBA 6, HBD 1, PSA 54.4, QED 0.73
Compound (SMILES): Cc1ccccc1N1C(=O)c2cccc3c(N(C)CCO)ccc(c23)C1=O
InChIKey: RBUNQKPAEOLUML-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.41, ALogP 3.38, HBA 4, HBD 1, PSA 60.85, QED 0.72
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIKey: KKHGYXBUPKCQLY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.79, ALogP 4.33, HBA 5, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): CC(C)OC(=O)CC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3
InChIKey: SRDVEJPNLLHUDH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.44, ALogP 2.39, HBA 7, HBD 1, PSA 85.52, QED 0.52
Compound (SMILES): O=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ncc(Br)cc1Br
InChIKey: GSASWLJWKKDHGF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 526.21, ALogP 3.15, HBA 5, HBD 2, PSA 100.52, QED 0.58
Compound (SMILES): CCCCNc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: YMYXASWDMHHBGF-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 317.4, ALogP 4.16, HBA 5, HBD 1, PSA 55.11, QED 0.56
Compound (SMILES): CCCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccsc2c1=O
InChIKey: JBHXGLGPXKLYEX-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 378.48, ALogP 3.29, HBA 8, HBD 1, PSA 90.02, QED 0.5
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)N3CCCCCC3)ccc2O1
InChIKey: RZKPEBUKISOUDQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 331.41, ALogP 3.21, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): CC(C)c1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIKey: UAXPANBUCMSWKF-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 338.44, ALogP 3.97, HBA 5, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1CC1CCCO1
InChIKey: RLNSEXDMJLMZQF-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 402.47, ALogP 2.31, HBA 6, HBD 0, PSA 85.68, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: CYMPIXRPYXTOPT-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 408.48, ALogP 3.7, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)N3CCN(c4ccccc4F)CC3)ccc2O1
InChIKey: JTWZLKAOEDPEIN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.46, ALogP 3.3, HBA 5, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2cccs2)cc1
InChIKey: FGNYPSLGEUCLPH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.3, ALogP 2.93, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCN1CCN(c2ccc(N)cc2)CC1
InChIKey: KEPUOYACJXZYTQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 205.31, ALogP 1.41, HBA 3, HBD 1, PSA 32.5, QED 0.74
Compound (SMILES): CCc1nc(NCc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1.Cl
InChIKey: FRPVDTQNBRFGHT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.37, ALogP 4.28, HBA 6, HBD 1, PSA 69.41, QED 0.59
Compound (SMILES): COc1ccc2cc3cc(C(=O)Nc4ccc5c(c4)OCO5)oc3nc2c1
InChIKey: BTLNJDKWXGKLEZ-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 362.34, ALogP 3.97, HBA 6, HBD 1, PSA 82.82, QED 0.59
Compound (SMILES): CCC(Sc1nc(O)c(C#N)c(-c2cccc(OC)c2)n1)C(=O)Nc1nnc(C(C)C)s1
InChIKey: NHSQJMDBOPMJGM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 470.58, ALogP 4.21, HBA 10, HBD 2, PSA 133.91, QED 0.37
Compound (SMILES): Cc1cc(Cl)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: AWBIGBCHZDKWET-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.17, ALogP 4.32, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2cccc(Cn3cc(Br)cn3)c2)cn1
InChIKey: XHKWLKSDMMSRIY-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 387.24, ALogP 3.35, HBA 5, HBD 1, PSA 69.04, QED 0.73
Compound (SMILES): O=c1oc2ccccc2n1CCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: RRLBWNBOGSIOSL-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 = 2083 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.41, ALogP 4.35, HBA 6, HBD 0, PSA 65.85, QED 0.46
Compound (SMILES): Cn1c(COc2ccccc2)nnc1SCc1cc(O)nc2ccccc12
InChIKey: KPHWVLYOXLNXLB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.46, ALogP 3.94, HBA 7, HBD 1, PSA 73.06, QED 0.51
Compound (SMILES): CC1CCCC(NC(=O)Nc2cccs2)C1C
InChIKey: UULLWBFSNGHWLB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.38, ALogP 3.69, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: GEVANJBQYBIITO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.08, ALogP 5.49, HBA 3, HBD 0, PSA 26.79, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(Br)s2)ccc1C
InChIKey: MBRJIEUTTXTXEO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.38, ALogP 4.1, HBA 4, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): COc1cc(CNCc2ccccn2)ccc1OCc1ccccc1Cl.Cl
InChIKey: WFSWDDKGTUBKKU-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 368.86, ALogP 4.61, HBA 4, HBD 1, PSA 43.38, QED 0.63
Compound (SMILES): CN(C)C(=O)c1c(-c2ccccc2)oc2ccc(O)cc12
InChIKey: QZYYHSYJKIKPCM-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 281.31, ALogP 3.51, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): C[C@H](O/N=C1/[C@H]2O[C@@H]2[C@@H](O)[C@H]2[C@H]1CCn1c(=O)n(-c3ccccc3)c(=O)n12)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIKey: CIWOCJROCUUWEP-MWBLWOFDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 573.61, ALogP 1.01, HBA 13, HBD 2, PSA 154.22, QED 0.23
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1c1ccccc1
InChIKey: WQBQPOPGGOTFKA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 523.59, ALogP 6.29, HBA 7, HBD 0, PSA 86.05, QED 0.25
Compound (SMILES): COC(=O)c1cc(N2CCNCC2)nc2ccccc12.Cl
InChIKey: DZWVTEROMDWISN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 271.32, ALogP 1.43, HBA 5, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): COc1ccc2nc(NC(=O)C34CC5CC(CC(NC(C)=O)(C5)C3)C4)sc2c1
InChIKey: DPMPSJGZRVBRDR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10226 nM (pChEMBL 4.989999771118164)
Descriptors: MW 399.52, ALogP 3.72, HBA 5, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): Nc1nc(N)c(S(=O)(=O)c2ccccc2)c(Nc2ccc(Br)cc2)n1
InChIKey: FLQKAPRXLFIVKU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.29, ALogP 2.98, HBA 7, HBD 3, PSA 123.99, QED 0.59
Compound (SMILES): O=C(O)/C=C/c1cccc(OCc2ccccc2)c1
InChIKey: OFMOWGZEBJKDCT-MDZDMXLPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 254.28, ALogP 3.36, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CCOC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCC4
InChIKey: UWPJQVRTDRLBOQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 440.55, ALogP 3.3, HBA 9, HBD 0, PSA 78.49, QED 0.34
Compound (SMILES): COCCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1
InChIKey: SAFSGALZWBXBQZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 468.61, ALogP 3.92, HBA 9, HBD 1, PSA 105.72, QED 0.37
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CN3CCN(c4cccc(C)c4C)CC3)cc21
InChIKey: FSXJAHYQBJCUFF-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 391.52, ALogP 3.22, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3CCN(C)CC3)c2c1
InChIKey: LFKQPLWLQJISDW-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 364.45, ALogP 3.89, HBA 4, HBD 0, PSA 45.92, QED 0.7
Compound (SMILES): Cc1ccc(C)n1-c1cccc(NC(=O)c2ccccc2)c1
InChIKey: MLHYAYUXQOQVPT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.37, ALogP 4.35, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): CC1(C(=O)NCCN2CCOCC2)C=CCN1C(=O)c1ccccc1
InChIKey: LEFRKFQIRCQYGZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.43, ALogP 0.91, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): Cc1ccc(C)n1NC(=O)c1ccc(O)cc1
InChIKey: ITIABCNIUVFWHH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 230.27, ALogP 2.19, HBA 3, HBD 2, PSA 54.26, QED 0.83
Compound (SMILES): CCN1C(=O)S/C(=C\Nc2ccccc2)C1=O
InChIKey: PVGWHHNCDLILBX-NTMALXAHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.31, ALogP 2.66, HBA 4, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): O=C(CCSc1ccc(Cl)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: PRELFZWSAPGNGN-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 384.37, ALogP 5.56, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)N3CCN(c4ccccc4)CC3)cc1CO2
InChIKey: PYLFOYCDNIMSAM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.51, ALogP 4.58, HBA 4, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1cccc(C(=O)O)c1
InChIKey: KGOAMMKJVQZGLF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.51, ALogP 5.41, HBA 6, HBD 2, PSA 101.41, QED 0.24
Compound (SMILES): COc1ccc2oc(=N)c(C(=O)Nc3ccccc3)cc2c1
InChIKey: ZLTVBZSWAFBFSE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.31, ALogP 3.17, HBA 4, HBD 2, PSA 75.32, QED 0.78
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1C(=O)OCC(=O)N1c2ccccc2CC1C
InChIKey: YFQAWMHNJIJEKU-DYTRJAOYSA-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 442.47, ALogP 2.46, HBA 8, HBD 1, PSA 114.73, QED 0.55
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(Nc4ccccc4)nc32)c1
InChIKey: DVGYGNAFONKJSK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.5, ALogP 4.53, HBA 8, HBD 1, PSA 105.72, QED 0.4
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(S)=Nc3ccccc3OC)c2c1
InChIKey: OYQOYIZQQNIJLD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.64, ALogP 6.22, HBA 4, HBD 2, PSA 49.85, QED 0.18
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C3CCCC3)N(Cc3cccnc3)Cc3ccco3)c(O)nc2c1
InChIKey: DYDNKWDAVPVMDT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.59, ALogP 5.13, HBA 9, HBD 1, PSA 105.99, QED 0.32
Compound (SMILES): Nc1nc(-c2ccc3c(c2)CCO3)cs1
InChIKey: YREUPBBWTZDQPA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 218.28, ALogP 2.33, HBA 4, HBD 1, PSA 48.14, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NCc2cc(C)nc3ccccc23)cc1
InChIKey: YHULZKWGONZRNU-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 306.37, ALogP 3.48, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(N)sc(C)c12
InChIKey: JXAGWNZVOPQTCZ-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 345.38, ALogP 2.13, HBA 8, HBD 1, PSA 96.44, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(Cc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
InChIKey: IDXNXDWQRWNZQX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.79, ALogP 3.82, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CC(=O)Oc1c(/C=C(\C#N)C(N)=O)[nH]c2ccccc12
InChIKey: QFVXKZBTQCPOHP-RMKNXTFCSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 269.26, ALogP 1.49, HBA 4, HBD 2, PSA 108.97, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c1
InChIKey: AOVJMKIMPKFIOT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.44, ALogP 1.48, HBA 7, HBD 3, PSA 124.16, QED 0.53
Compound (SMILES): Cc1ccccc1-c1nccc(NCc2cccs2)n1
InChIKey: KVXMYZOTHFXFFY-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 281.38, ALogP 4.13, HBA 4, HBD 1, PSA 37.81, QED 0.78