lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-n2nnnc2Oc2ccc(-n3ccnc3)cc2)cc1
InChIKey: CBVWHRCGFLHGCV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.31, ALogP 2.64, HBA 7, HBD 0, PSA 70.65, QED 0.58
Compound (SMILES): O=C(O)C1C2CCC(C2)C1C(=O)NCCc1ccc(F)cc1
InChIKey: OECIMCWMCSINEQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29884 nM (pChEMBL 4.525000095367432)
Descriptors: MW 305.35, ALogP 2.23, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CC(=O)N1c2ccccc2Oc2cc3ccccc3cc21
InChIKey: RELZNYSCNUGDRH-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 275.31, ALogP 4.63, HBA 2, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NCCCN3CCOCC3)ccc12
InChIKey: FIXSHRTZXPVVNS-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 72035 nM (pChEMBL 4.139999866485596)
Descriptors: MW 388.46, ALogP 2.02, HBA 6, HBD 1, PSA 81.01, QED 0.58
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCO)C(c3nnnn3C3CCCCC3)C(C)C)cc2c1
InChIKey: VNOPZJDLFPFULN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.6, ALogP 4.02, HBA 9, HBD 2, PSA 109.42, QED 0.46
Compound (SMILES): O=C(COC(=O)c1ccccn1)Nc1cccc(Cl)c1
InChIKey: WOPDAUVSLJFCMA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.71, ALogP 2.53, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): O=C(O)/C(=C/c1cccnc1)NC(=O)c1ccccc1
InChIKey: ZGESMGHIJHPTEJ-LCYFTJDESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.27, ALogP 1.94, HBA 3, HBD 2, PSA 79.29, QED 0.83
Compound (SMILES): CCCCN1C(=O)NC(=O)C2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4C32)C1=O
InChIKey: GWQIMPQCXCGNOU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.54, ALogP 2.53, HBA 7, HBD 1, PSA 104.09, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: CNGWGENKCRGCAP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 465.6, ALogP 1.4, HBA 5, HBD 2, PSA 126.64, QED 0.64
Compound (SMILES): COc1cc(-c2noc(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)cc(OC)c1OC
InChIKey: IZQPTACQHDAFHQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.46, ALogP 2.82, HBA 8, HBD 2, PSA 138.8, QED 0.49
Compound (SMILES): COc1ccc(-c2[nH]ncc2-c2cnn(-c3ccccc3)c2)c(O)c1
InChIKey: VJZFROKHBFIEPU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.36, ALogP 3.64, HBA 5, HBD 2, PSA 75.96, QED 0.6
Compound (SMILES): Cc1cc2nsnc2c(S(=O)(=O)N2CCN=C2Cc2ccccc2)c1C
InChIKey: OBUWQUOEIIJJFP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.5, ALogP 2.95, HBA 6, HBD 0, PSA 75.52, QED 0.69
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCc4ccccc4C3)c(C)o2)c1
InChIKey: TZKYIVNWJLGCSI-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 497.62, ALogP 3.14, HBA 7, HBD 1, PSA 101.74, QED 0.43
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc3c(ccc4ccccc43)o2)CC1
InChIKey: JVJCNCNNSODCIP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.4, ALogP 4, HBA 4, HBD 0, PSA 59.75, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c([N+](=O)[O-])c1
InChIKey: VPTYPBADHJDSGW-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 408.41, ALogP 2.63, HBA 5, HBD 2, PSA 121.65, QED 0.46
Compound (SMILES): COc1ccccc1NC(=O)C(C)Sc1nnnn1C
InChIKey: BBGWEHUIQBRBGI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.35, ALogP 1.34, HBA 7, HBD 1, PSA 81.93, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)CC1
InChIKey: YJSPTCFBJMAGEZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.55, ALogP 3.75, HBA 5, HBD 1, PSA 78.53, QED 0.5
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIKey: NBPBRFMEXPXVLI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.48, ALogP 4.23, HBA 8, HBD 1, PSA 95.32, QED 0.42
Compound (SMILES): CCc1ccccc1Nc1nc(O)nnc1C
InChIKey: BECHHWBUUJSBTB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 230.27, ALogP 2.19, HBA 5, HBD 2, PSA 70.93, QED 0.85
Compound (SMILES): CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ACRQEVCUBADABH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.57, ALogP 2.56, HBA 8, HBD 2, PSA 129.2, QED 0.47
Compound (SMILES): CCCCNC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: ZPMLDXVANWTUCU-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 346.86, ALogP 3.52, HBA 3, HBD 1, PSA 48.47, QED 0.86
Compound (SMILES): CCOC(=O)c1cc(Sc2ccccc2N)cc(C(=O)OCC)n1
InChIKey: QPCLPDIJSADMHR-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 346.41, ALogP 3.17, HBA 7, HBD 1, PSA 91.51, QED 0.63
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1nc3ccccc3cc1C2C(C#N)C#N
InChIKey: QSIBZGFYPPYQFF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.39, ALogP 4.02, HBA 5, HBD 0, PSA 86.77, QED 0.78
Compound (SMILES): CCOC(=O)CN(C)C(=O)CCc1nnc(-c2ccsc2)o1
InChIKey: UQBFFKRKCCVXCX-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 323.37, ALogP 1.75, HBA 7, HBD 0, PSA 85.53, QED 0.72
Compound (SMILES): CCCn1nc(NC(=O)C2CCCO2)c2cc3cccc(C)c3nc21
InChIKey: OJMIJPCPBPRLAI-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 338.41, ALogP 3.42, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIKey: SSYHGZXPSAYXLS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 257.25, ALogP 2.74, HBA 4, HBD 0, PSA 69.44, QED 0.37
Compound (SMILES): O=C(O)c1cccc(CSc2nnc(COc3ccccc3)o2)c1
InChIKey: BLLJEUIVRRMEGN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.38, ALogP 3.64, HBA 6, HBD 1, PSA 85.45, QED 0.66
Compound (SMILES): CCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3n2C)c(Cl)c1=O
InChIKey: KDKYCEBEROHJGC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.77, ALogP 2.37, HBA 8, HBD 0, PSA 119.64, QED 0.51
Compound (SMILES): CCCN(CCC)C(=O)C1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1
InChIKey: PAJWTFQORIDJTL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.65, ALogP 4.9, HBA 7, HBD 0, PSA 72.2, QED 0.42
Compound (SMILES): Cc1csc(NC(=O)CNC(=O)OCc2ccccc2)n1
InChIKey: PPXZCVALPBFDBZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.36, ALogP 2.32, HBA 5, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): O=C(CCSc1ccc(Br)cc1)Nc1cccnc1
InChIKey: NHBRTTJBRPHBBI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.24, ALogP 3.97, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)Nc1cccc(C(=O)O)c1
InChIKey: KCCBJMFECKPSCB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.29, ALogP 3.04, HBA 3, HBD 3, PSA 87.66, QED 0.81
Compound (SMILES): CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)s1
InChIKey: IEJPJGMQUSAAPD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 411.51, ALogP 4.51, HBA 7, HBD 1, PSA 83.39, QED 0.62
Compound (SMILES): COc1cc([N+](=O)[O-])cc2cc(C(=O)NC(C)(C)C)c(=O)oc12
InChIKey: JLXOAEHMKRXXOV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.3, ALogP 2.24, HBA 6, HBD 1, PSA 111.68, QED 0.53
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OC(C(=O)c1ccccc1)c1ccccc1
InChIKey: VEGQCBGCQFPFBT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.41, ALogP 3.58, HBA 4, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): CCN(CC)CCCNC(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc12
InChIKey: FZKTYBCULIQNKK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.53, ALogP 2.86, HBA 7, HBD 1, PSA 85.69, QED 0.49
Compound (SMILES): CCc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)s1
InChIKey: DZENZNGVWLYFSG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.57, ALogP 2.92, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(C)=O
InChIKey: OPUNGNIGZSJGIQ-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 286.33, ALogP 2.87, HBA 5, HBD 0, PSA 61.19, QED 0.64
Compound (SMILES): CCc1c(O)cc2n(c1=O)-c1ccccc1C2(C)C
InChIKey: LJVHXMQCEYZFDU-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 255.32, ALogP 2.74, HBA 3, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): CN(C)c1ccc(NC(=O)C(=O)C2C(=O)Nc3ccccc32)cc1
InChIKey: QKZOAMZONMZZQW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.35, ALogP 2, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): CC(O)CNC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
InChIKey: ZMMYBNHDNYVBMZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 337.38, ALogP 1.71, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccco2)c1
InChIKey: RIYQRHVCFJFCHC-VMPITWQZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.85, ALogP 2.38, HBA 6, HBD 1, PSA 105.92, QED 0.55
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl
InChIKey: QSGAKOHQUJAAKW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 517.39, ALogP 3.25, HBA 7, HBD 2, PSA 120.03, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OC(=O)COc3ccc(Cl)c(C)c3)cc2)cc1
InChIKey: JYFLBWGIMUCQDM-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 409.87, ALogP 5.19, HBA 4, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4c[nH]cn4)CC3)sc2c1
InChIKey: FXALFUQAVQPEPB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.51, ALogP 2.37, HBA 6, HBD 2, PSA 108.05, QED 0.69
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)NCCc2ccco2)c(C)n(C)c1C
InChIKey: JDWVXKWWZQHCDC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 1.93, HBA 6, HBD 1, PSA 90.54, QED 0.77
Compound (SMILES): CC1C(=O)C(C)C2N(C(=O)C3C(C(=O)O)C4C=CC32O4)C1c1ccco1
InChIKey: LXIQMFKOABADKQ-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 357.36, ALogP 1.41, HBA 5, HBD 1, PSA 97.05, QED 0.8
Compound (SMILES): O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccco1
InChIKey: XXQVUMWPUKFKPD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.49, ALogP 2.03, HBA 8, HBD 1, PSA 104.71, QED 0.57
Compound (SMILES): C=CCOc1ccc(CNn2c(C)nnc2S)cc1OC
InChIKey: CUMZSOKWISZHGO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.39, ALogP 2.19, HBA 7, HBD 2, PSA 61.2, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CNC(=O)c2ccccc2F)cc1Cl
InChIKey: ZEFZERICKDKHMU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 37596.33 nM (pChEMBL 4.420000076293945)
Descriptors: MW 320.75, ALogP 3.16, HBA 2, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): NNC(=O)CCc1nc2cc(O)ccc2[nH]1
InChIKey: OFCWVQUTSQDGNJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.23, ALogP 0.19, HBA 4, HBD 4, PSA 104.03, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1Cl
InChIKey: ZPZOMOQXOCOAKP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 413.86, ALogP 2.81, HBA 5, HBD 2, PSA 89.43, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)cc1
InChIKey: AKERLASUGDHPQB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.38, ALogP 1.81, HBA 5, HBD 2, PSA 96.86, QED 0.78
Compound (SMILES): Cc1cc(OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])c(O)n1
InChIKey: UUCBYIAWDQWSDK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 407.4, ALogP 2.01, HBA 8, HBD 1, PSA 139.94, QED 0.45
Compound (SMILES): COc1ccc(C(=O)c2c(NC(C)=O)sc3c2CCN(C(=O)OC(C)(C)C)C3)cc1
InChIKey: FWGDLDPTCNSZBC-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 430.53, ALogP 4.24, HBA 6, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): COC(/C=C/Nc1ccc(Br)cc1)=C(C#N)C#N
InChIKey: KTFFWACZUBIJBT-VOTSOKGWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 304.15, ALogP 3.32, HBA 4, HBD 1, PSA 68.84, QED 0.53
Compound (SMILES): O=C(Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O)OC1CCCCC1
InChIKey: VIORFJIOTWYBAS-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 371.37, ALogP 1.99, HBA 8, HBD 0, PSA 91.9, QED 0.65
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1ccccc1F
InChIKey: YOXSGVHBPHUOFI-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 348.33, ALogP 3.27, HBA 5, HBD 2, PSA 85.89, QED 0.81
Compound (SMILES): CCNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1
InChIKey: LOLPXDJYSRKWHM-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 389.46, ALogP 2.43, HBA 7, HBD 1, PSA 73.85, QED 0.55
Compound (SMILES): CCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CCCC4=O)cc3)c(=O)c2cc1OCC
InChIKey: OUBXRPIJKCYKBE-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 508.58, ALogP 2.28, HBA 7, HBD 2, PSA 122.73, QED 0.38
Compound (SMILES): Cc1cccc(C)c1N=C1N=C(S)N(c2ccc(N(C)C)cc2)C1(C)C
InChIKey: HHXVMVHSOQNTJU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.53, ALogP 4.98, HBA 3, HBD 1, PSA 31.2, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(Cl)s1
InChIKey: GUPQZTILNQCEQJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.86, ALogP 4.18, HBA 6, HBD 1, PSA 85.34, QED 0.8
Compound (SMILES): CC(NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)c1ccccc1
InChIKey: IVWSKJSGLUWAKD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.49, ALogP 5.23, HBA 4, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSCCc1ccncc1
InChIKey: GSMNMDKIHMXLEC-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 336.44, ALogP 2.84, HBA 6, HBD 1, PSA 68.29, QED 0.62
Compound (SMILES): Cn1ccnc1C(=O)c1cc(=O)c2ccccc2o1
InChIKey: QUKBAQGESHQUMF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.25, ALogP 1.76, HBA 5, HBD 0, PSA 65.1, QED 0.65
Compound (SMILES): CC(C)c1ccc(NCCC(=O)c2cccs2)cc1
InChIKey: OBARIISCDAUKKL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.4, ALogP 4.56, HBA 3, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1snc(SCc2ccc(F)cc2)c1C#N
InChIKey: FRBRFOBVGLKTMX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 264.35, ALogP 3.75, HBA 4, HBD 0, PSA 36.68, QED 0.79
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(Cl)cn1
InChIKey: KGLZEUKAYSFECV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.73, ALogP 2.5, HBA 7, HBD 1, PSA 111.43, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: OVTYVAITORPHKQ-XSDIEEQYSA-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 429.43, ALogP 2.21, HBA 7, HBD 0, PSA 96.35, QED 0.32
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1
InChIKey: AOOMEGPGORJQQS-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 439.54, ALogP 2.93, HBA 9, HBD 1, PSA 111.39, QED 0.4
Compound (SMILES): CCCCSCCCNC(=O)Nc1cccc(OC)c1
InChIKey: VZPJFWLUGBLHEH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.44, ALogP 3.74, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c(C)c1
InChIKey: USFCSYPBMSSFEB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.54, ALogP 2.88, HBA 5, HBD 2, PSA 104.7, QED 0.77
Compound (SMILES): SC1=NC[C@H](CC2CCCCC2)N1CC1CCCCC1
InChIKey: MKPLPAVHCPIJHN-INIZCTEOSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.51, ALogP 4.51, HBA 2, HBD 1, PSA 15.6, QED 0.75
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)NC(C)(C)C
InChIKey: ZUOQBWDJCAOCDO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 240.26, ALogP 1.01, HBA 5, HBD 1, PSA 90.06, QED 0.63
Compound (SMILES): Cc1cccc(-c2nc(C[S+]([O-])CC(=O)NCC3CCCO3)c(C)o2)c1
InChIKey: HYHJNUHKIVRWHY-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 376.48, ALogP 2.5, HBA 5, HBD 1, PSA 87.42, QED 0.75
Compound (SMILES): CCC(C)(C)NC(=O)/C=C/c1cnc2ccccc2n1
InChIKey: LNMFTPJGIDTHJF-MDZDMXLPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.35, ALogP 2.95, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)N1CCOCC1
InChIKey: LGKJRPMHRIXXNL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 371.37, ALogP 2.29, HBA 7, HBD 0, PSA 77.69, QED 0.72
Compound (SMILES): CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1
InChIKey: VFUNFWPHNHBBEE-KAMYIIQDSA-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 388.26, ALogP 3.75, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): O=C1CC(N(O)c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: CXUMIBXWRDNFEW-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 351.19, ALogP 3.52, HBA 4, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: CBQGPXLCRKCKJO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 449.26, ALogP 1.36, HBA 7, HBD 1, PSA 110.08, QED 0.56
Compound (SMILES): Nc1nnc(-c2ccc(Cl)cc2)s1
InChIKey: OAVULPOOAHQYDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 211.68, ALogP 2.44, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(C)=O)c3)n2)s1
InChIKey: VXGDOHNGBOYCDR-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 372.48, ALogP 4.48, HBA 7, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): N=C1S/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1
InChIKey: CHCUJHHFWBQKSI-SFSYWFQMSA-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 298.34, ALogP 3.88, HBA 3, HBD 1, PSA 44.16, QED 0.86
Compound (SMILES): CN(c1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O
InChIKey: ZDMRRPMWCXDNJE-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 427.48, ALogP 2.86, HBA 5, HBD 2, PSA 108.72, QED 0.6
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: KUQVZHMAKJEBKC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.51, ALogP 2.84, HBA 8, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): Oc1ccccc1Nc1ccccn1
InChIKey: CSBMGDPAVLXYNE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 186.21, ALogP 2.53, HBA 3, HBD 2, PSA 45.15, QED 0.71