lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCSc1cc(-c2nc3cnccn3c2NCCCC)ccc1OC.O=C(O)C(F)(F)F
InChIKey: DRKDLFXVQLJSLX-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 = 13879 nM (pChEMBL 4.860000133514404)
Descriptors: MW 412.6, ALogP 6.29, HBA 6, HBD 1, PSA 51.45, QED 0.28
Compound (SMILES): COc1cc(-c2nc3ccccn3c2/N=C/c2ccccc2)ccc1O
InChIKey: JUJURNIXPKGFSS-HYARGMPZSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.39, ALogP 4.47, HBA 5, HBD 1, PSA 59.12, QED 0.56
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2cccc(C(=O)O)c2)cc1
InChIKey: VCCWZOZXLQZULP-MFKUBSTISA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 412.45, ALogP 4.69, HBA 6, HBD 2, PSA 88.74, QED 0.34
Compound (SMILES): Cc1cccc(-c2nnc(S)n2/N=C/c2ccco2)c1
InChIKey: ZKLNVNFJFOJFNL-OQLLNIDSSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 284.34, ALogP 3.02, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): C(=N/N(Cc1ccccc1)c1ccccc1)\c1ccco1
InChIKey: GVVFSBGAOXCHLQ-XMHGGMMESA-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 276.34, ALogP 4.32, HBA 3, HBD 0, PSA 28.74, QED 0.51
Compound (SMILES): Cc1ccc(C)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIKey: RWAGFGBMJGYDPF-CAOOACKPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.3, ALogP 3.69, HBA 5, HBD 0, PSA 73.96, QED 0.49
Compound (SMILES): Cn1/c(=N\C(=O)CCl)sc2ccccc21
InChIKey: OSJWKPHEUAQQKR-ZRDIBKRKSA-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 240.72, ALogP 1.91, HBA 3, HBD 0, PSA 34.36, QED 0.7
Compound (SMILES): COc1cccc(/C=N/NC(=O)CSc2cccc3cccnc23)c1
InChIKey: YIXAOCWRGPSSCX-CIAFOILYSA-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 351.43, ALogP 3.49, HBA 5, HBD 1, PSA 63.58, QED 0.42
Compound (SMILES): CC(=O)N1CCC2(CC1)C/C(=N\NC(=S)Nc1ccccc1C)c1cc(O)ccc1O2
InChIKey: HHFNQUCCEKLAEU-LKUDQCMESA-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 438.55, ALogP 3.55, HBA 5, HBD 3, PSA 86.19, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCN(/N=C/C=C/c2ccco2)CC1
InChIKey: KVKNNWCEKLSEQH-KOWPSSNVSA-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 329.83, ALogP 3.75, HBA 4, HBD 0, PSA 31.98, QED 0.78
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2cccs2)c1
InChIKey: NNIKHVCKOCYUQS-MDWZMJQESA-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 246.29, ALogP 2.89, HBA 4, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: VCELNCUAXSXQGI-LGJNPRDNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.46, ALogP 3.83, HBA 4, HBD 0, PSA 54.67, QED 0.38
Compound (SMILES): CO/C(O)=C1\CSC\C1=N\c1ccccc1NC(=O)c1ccccc1C(=O)O
InChIKey: BGPYQTNEMOPXHC-RRIKXJNJSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.44, ALogP 3.87, HBA 6, HBD 3, PSA 108.22, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1Cl)c1ccccn1
InChIKey: ZZVQLAKQSOCBHX-LICLKQGHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 273.72, ALogP 2.89, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): NC(=S)N/N=C1\CC(n2nnnc2-c2ccccc2)C2COC1O2
InChIKey: VADMSKYWFQXCTI-CXUHLZMHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.39, ALogP 0.22, HBA 8, HBD 2, PSA 112.47, QED 0.6
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)c1cc(C)[nH]n1
InChIKey: MMAYLHSBGCGUMD-SFCPEOOZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.28, ALogP 2.13, HBA 4, HBD 2, PSA 83.28, QED 0.65
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C(C)Oc2cccc3ccccc23)o1
InChIKey: CSKMXRSMBUSJBD-UDWIEESQSA-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 322.36, ALogP 3.66, HBA 4, HBD 1, PSA 63.83, QED 0.58
Compound (SMILES): COc1ccc2oc(=O)c(/C(C)=N/NC(=O)c3ccncc3)cc2c1
InChIKey: AHCRWWIHHJOECI-RGVLZGJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.34, ALogP 2.35, HBA 6, HBD 1, PSA 93.79, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)C/C(C)=N/NC(=O)COc1c(Br)cc(Br)cc1OC
InChIKey: ZLARAILXMZPQQJ-WYMPLXKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 543.21, ALogP 4.13, HBA 6, HBD 2, PSA 98.25, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)N/N=C/C2CC=CCC2)cc1
InChIKey: IGNBEDGYRVPNCA-DEDYPNTBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.43, ALogP 3.82, HBA 3, HBD 1, PSA 50.69, QED 0.51
Compound (SMILES): CCc1nnc(S)n1/N=C/c1c(O)ccc2ccccc12
InChIKey: DUEHNKZCVPVGRR-CXUHLZMHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.37, ALogP 2.87, HBA 6, HBD 2, PSA 63.3, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: MTXCFRWQCBPOBQ-UDWIEESQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 403.85, ALogP 3.5, HBA 5, HBD 2, PSA 100.77, QED 0.49
Compound (SMILES): Oc1ccc(/C(Cc2ccc3ccccc3n2)=N\Nc2ccccc2)c(O)c1
InChIKey: DXRYKMNCIXCBDS-ROMGYVFFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.42, ALogP 4.7, HBA 5, HBD 3, PSA 77.74, QED 0.35
Compound (SMILES): CCOc1cc(/C=N\NC(=O)Cn2nc([N+](=O)[O-])cc2C)ccc1OCc1cccc2ccccc12
InChIKey: WQTLPSFOZMMLNJ-DICXZTSXSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 487.52, ALogP 4.38, HBA 8, HBD 1, PSA 120.88, QED 0.2
Compound (SMILES): O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1
InChIKey: GOZVPOAXFAHKPG-YBFXNURJSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.29, ALogP 3.06, HBA 4, HBD 2, PSA 70.56, QED 0.56
Compound (SMILES): C/C(CC1CC2=C(CC1(C)C)C(C)(C)CCC2)=N\NC(N)=S
InChIKey: AAODAXBGVQWVMB-UDWIEESQSA-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 321.53, ALogP 4.53, HBA 2, HBD 2, PSA 50.41, QED 0.35
Compound (SMILES): O=C1/C(=C\c2ccc(Br)o2)S/C(=N/c2ccccc2)N1c1ccccc1
InChIKey: RPATUCQHNBLEPW-UGFLLLHASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 425.31, ALogP 5.85, HBA 4, HBD 0, PSA 45.81, QED 0.49
Compound (SMILES): C/C(=N\Nc1nc2c(s1)CCCC2)c1ccc(Cl)cc1.Cl
InChIKey: SCRDUIPXPAEMFT-DYMYMWKRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.83, ALogP 4.51, HBA 4, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2cccc([N+](=O)[O-])c2)[nH]n1
InChIKey: ACOMVPZJUCMYRR-VGOFMYFVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.35, ALogP 2.06, HBA 8, HBD 2, PSA 114.89, QED 0.33
Compound (SMILES): CN/N=C(\Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: GUBGQBYPVCQKBY-HMMYKYKNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.33, ALogP 2.64, HBA 5, HBD 2, PSA 96.21, QED 0.43
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/C(C)c2ccccc2)c1C
InChIKey: FOSILCCZOQUSSZ-XDHOZWIPSA-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 311.45, ALogP 4.38, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(O)c([N+](=O)[O-])c1
InChIKey: SMUYMBZSRSAOJA-YIXHJXPBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 247.21, ALogP 1.08, HBA 7, HBD 1, PSA 106.44, QED 0.5
Compound (SMILES): COC(=O)/C(=C\C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIKey: PUWKMMGTFVHNIR-RVDMUPIBSA-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 349.31, ALogP 4.06, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): CCCOc1cccc(-c2cc(C(=O)N/N=C/c3ccccn3)c3ccccc3n2)c1
InChIKey: BZWSQPYXZMPJQF-WPWMEQJKSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1868 nM (pChEMBL 5.730000019073486)
Descriptors: MW 410.48, ALogP 4.85, HBA 5, HBD 1, PSA 76.47, QED 0.35
Compound (SMILES): O=C1Nn2c(nc3c(c2=O)CCC3)/C1=N/Nc1ccccc1
InChIKey: JWXXXZJETJHKFR-PDGQHHTCSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.3, ALogP 0.63, HBA 6, HBD 2, PSA 88.38, QED 0.8
Compound (SMILES): COc1ccc2oc(=O)c(/C(C)=N/Nc3ccccc3)cc2c1
InChIKey: HJVPBNWXGUDBPN-XDHOZWIPSA-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 308.34, ALogP 3.64, HBA 5, HBD 1, PSA 63.83, QED 0.45
Compound (SMILES): Cc1cc(C)c(COc2ccc(/C=N/n3c(C)nnc3S)cc2)c(C)c1
InChIKey: MVBLHQXKSMEMKG-SRZZPIQSSA-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 366.49, ALogP 4.26, HBA 6, HBD 1, PSA 52.3, QED 0.54
Compound (SMILES): Oc1ccc(Cl)cc1/N=C/c1c[nH]nc1O
InChIKey: OFHRJTPTTRSISE-UUILKARUSA-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 237.65, ALogP 2.22, HBA 4, HBD 3, PSA 81.5, QED 0.7
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1ccc(-c2ccccc2Cl)o1
InChIKey: UNHSCZFCAOGXRD-SRZZPIQSSA-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 = 5291 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.85, ALogP 4.42, HBA 7, HBD 1, PSA 69.1, QED 0.42
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C1CCCCC1
InChIKey: YWFZWWKDPLNMRX-OQLLNIDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.31, ALogP 2.33, HBA 5, HBD 2, PSA 104.83, QED 0.5
Compound (SMILES): Fc1cccc(Cl)c1/C=N/Nc1ccccn1
InChIKey: DFIAVYFHNNUKLR-LZYBPNLTSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 249.68, ALogP 3.32, HBA 3, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)C1CC1(c1ccccc1)c1ccccc1
InChIKey: AQTIHKMFJBGAEE-WPWMEQJKSA-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 393.49, ALogP 4.93, HBA 2, HBD 2, PSA 57.25, QED 0.37
Compound (SMILES): CC12CCC(C(=O)N(CSC(=S)N/N=C\c3ccccc3)C1=O)C2(C)C
InChIKey: DLWSXWSJZBRGFI-JAIQZWGSSA-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 389.55, ALogP 3.4, HBA 5, HBD 1, PSA 61.77, QED 0.37
Compound (SMILES): O=C(N/N=C1\CCCc2ccccc21)c1ccccc1Cl
InChIKey: ILJZYDLLTVZADC-KNTRCKAVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.77, ALogP 3.81, HBA 2, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cc1c(/C=N/NC(N)=O)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIKey: HMNHCEUYKGXQEX-UFFVCSGVSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.34, ALogP 2.62, HBA 4, HBD 2, PSA 88.96, QED 0.43
Compound (SMILES): Cc1cc(OC(C)C(=O)N/N=C/CC(C)c2ccccc2)ccc1Cl
InChIKey: OAUQQDBWNOWDCB-WSDLNYQXSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 358.87, ALogP 4.71, HBA 3, HBD 1, PSA 50.69, QED 0.58
Compound (SMILES): CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1C
InChIKey: LUMAJUALRGQVLJ-UFFVCSGVSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.35, ALogP 3.9, HBA 4, HBD 2, PSA 68.87, QED 0.4
Compound (SMILES): C(\CCc1ccccc1)=N/Nc1nc2ccccc2[nH]1
InChIKey: NDQGQIWPGMQPNJ-SFQUDFHCSA-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.33, ALogP 3.59, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(/C=N/Nc3ccc(C(=O)O)cc3)o2)cc1
InChIKey: PCJWZEKOMFNPKQ-RGVLZGJSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.4, ALogP 2.74, HBA 6, HBD 3, PSA 134.99, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc(/C=N\Nc2ccccn2)c1O
InChIKey: QKWBKFITWDRUPK-CHHVJCJISA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 292.68, ALogP 2.79, HBA 6, HBD 2, PSA 100.65, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2/CC(c3ccccc3)Oc3ccccc32)cc1[N+](=O)[O-]
InChIKey: CCISTABPXVHTBI-NMWGTECJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.48, ALogP 4.11, HBA 6, HBD 1, PSA 110.9, QED 0.48
Compound (SMILES): CC(/C=N/NC(=O)c1ccc2[nH]c(C)nc2c1)=C\c1ccccc1
InChIKey: VUYLXJHXSXPKHJ-TVXDCWTGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.38, ALogP 3.69, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): CCn1c(=O)cc(C(=O)OC)s/c1=N\c1ccc(F)c(F)c1
InChIKey: MTGPUUYYQGFVJP-VKAVYKQESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.32, ALogP 2.23, HBA 6, HBD 0, PSA 60.66, QED 0.81
Compound (SMILES): O=c1[nH]c(=O)c2nnc(N/N=C\c3ccc(O)cc3)nc2[nH]1
InChIKey: IBKRVZMRMWVJKF-ACAGNQJTSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  16840 nM (pChEMBL 4.77400016784668)
Descriptors: MW 299.25, ALogP -0.45, HBA 8, HBD 4, PSA 149.01, QED 0.38
Compound (SMILES): Cc1ccccc1/C=N/N1CCN(c2ccccc2)CC1
InChIKey: XKSRUXMJHGMEKR-XDJHFCHBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.39, ALogP 3.15, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)c3ccc(Br)cc3)CC2)=C(O)C1
InChIKey: SYBSUOAPGHXAQS-BUVRLJJBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.39, ALogP 3.48, HBA 5, HBD 1, PSA 73.21, QED 0.68
Compound (SMILES): C/C(=N\NC(N)=O)c1ccc(Cl)cc1
InChIKey: NRVQPAZCFBJKNE-WUXMJOGZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 211.65, ALogP 1.73, HBA 2, HBD 2, PSA 67.48, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)sc2N)cc(OC)c1OC
InChIKey: ZBPVIFHCMHQGBO-FSJBWODESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.48, ALogP 3.79, HBA 7, HBD 2, PSA 95.17, QED 0.46
Compound (SMILES): COc1cc(/C=N/NC(=O)CCN2CCCCC2)ccc1O
InChIKey: HAKSHJLLSPIBFO-SFQUDFHCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.38, ALogP 1.73, HBA 5, HBD 2, PSA 74.16, QED 0.62
Compound (SMILES): C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: SCQIRFDSLIOTGP-DHRITJCHSA-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 438.43, ALogP 4.01, HBA 6, HBD 2, PSA 96.59, QED 0.43
Compound (SMILES): Cl.Nc1nonc1C(=O)N/N=C/c1cc(Br)ccc1O
InChIKey: KGHQNRBNPIQHTL-GAYQJXMFSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.11, ALogP 0.88, HBA 7, HBD 3, PSA 126.63, QED 0.57
Compound (SMILES): COc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1O
InChIKey: WDHBIANOOALAIX-GIJQJNRQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.34, ALogP 2.44, HBA 8, HBD 2, PSA 96.93, QED 0.44
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2c(C)nc3ccc(Cl)cn23)c1O
InChIKey: MTGFVRLOUBGPDL-UFWORHAWSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1713 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.79, ALogP 2.77, HBA 6, HBD 2, PSA 88.22, QED 0.55
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/O)ccc21
InChIKey: FTCBKTWYMQRPFV-MHWRWJLKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.29, ALogP 3.62, HBA 3, HBD 1, PSA 37.52, QED 0.41
Compound (SMILES): COc1ccc(/C=N/c2cccc3c(=O)[nH][nH]c(=O)c23)c2ccccc12
InChIKey: RWHSKYOYQJWJBT-SRZZPIQSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.36, ALogP 3.13, HBA 4, HBD 2, PSA 87.31, QED 0.56
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccccn1
InChIKey: LMNSIDFBLDEQGO-ATJXCDBQSA-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 396.47, ALogP 3.26, HBA 6, HBD 1, PSA 91.73, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C=C/c2ccco2)[nH]n1
InChIKey: XMUNOEDGXUCLNR-FMDPHQNASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 300.35, ALogP 2.41, HBA 7, HBD 2, PSA 84.89, QED 0.57
Compound (SMILES): COc1ccc(/C=N/C(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: UGPNXGYAEZANPN-VCHYOVAHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.34, ALogP 2.12, HBA 6, HBD 2, PSA 105.19, QED 0.46
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(Br)cc1
InChIKey: XEORZAAZNMLCQY-LICLKQGHSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.19, ALogP 3.22, HBA 3, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): CCCCCCCCC(=O)N/N=C(\C)c1ccc(O)cc1O
InChIKey: CEMBSTLLGHLHQG-QGOAFFKASA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.41, ALogP 3.69, HBA 4, HBD 3, PSA 81.92, QED 0.37
Compound (SMILES): CCCC/C(C)=N/NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: BATZFWUTFPTPJK-HAVVHWLPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.46, ALogP 4.84, HBA 4, HBD 1, PSA 59.28, QED 0.48
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccco1
InChIKey: UKJJPWCLBHICAX-CUQLSPFUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.38, ALogP 3.38, HBA 7, HBD 1, PSA 65.44, QED 0.58
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccncc1
InChIKey: DROBBAOUJNKWAZ-LDADJPATSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.33, ALogP 1.95, HBA 4, HBD 2, PSA 83.45, QED 0.63
Compound (SMILES): Cc1csc(/C(=N/OC(=O)c2ccco2)C(N)=O)n1
InChIKey: VZMCGFXEOVIGQX-RIYZIHGNSA-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 279.28, ALogP 1.09, HBA 7, HBD 1, PSA 107.78, QED 0.51
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c1
InChIKey: MSIQPEIRXOWYLY-RGVLZGJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.46, ALogP 2.53, HBA 8, HBD 2, PSA 101.63, QED 0.36
Compound (SMILES): COc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(OCC(=O)O)cc5)c(=O)n42)c2ccccc2CC3)c1
InChIKey: OZSYAFJGTUQOHM-MYYYXRDXSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 524.6, ALogP 3.79, HBA 7, HBD 1, PSA 90.12, QED 0.41
Compound (SMILES): COc1cc(O)ccc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KIXTYGMDYRDOAU-CXUHLZMHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.29, ALogP 2.07, HBA 6, HBD 2, PSA 114.06, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(/C=C/c1ccco1)=NCC2.O=S(=O)(O)O
InChIKey: NSXYDHODBWHWRR-IPZCTEOASA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  42260 nM (pChEMBL 4.374000072479248)
Descriptors: MW 283.33, ALogP 3.36, HBA 4, HBD 0, PSA 43.96, QED 0.86
Compound (SMILES): CC(/C=C/c1ccco1)=N/NC(=O)CNc1ccccc1C
InChIKey: RBVMJKCDLYQNES-YOTIAXBGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.36, ALogP 3.21, HBA 4, HBD 2, PSA 66.63, QED 0.64
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2c[nH]c3ccccc23)n1
InChIKey: RGBPNWBXKNLZKH-LZYBPNLTSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 267.29, ALogP 2.42, HBA 5, HBD 3, PSA 86.19, QED 0.5
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCN1CCN(C(=O)c2ccccc2)CC1
InChIKey: XOCKMWWPRNBSDR-KOEQRZSOSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.51, ALogP 2.67, HBA 8, HBD 1, PSA 117.1, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccco1
InChIKey: MOYROPUYGGGBOL-LICLKQGHSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 267.29, ALogP 2.91, HBA 3, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): C#CCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
InChIKey: FXMBLXDFDWYVCF-PNHLSOANSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.62, ALogP 4, HBA 7, HBD 1, PSA 107.41, QED 0.37
Compound (SMILES): COc1cccc(/C=N/Nc2snc(SC)c2C#N)c1O
InChIKey: KLVAFTQITXBMCX-VIZOYTHASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for agonists of the Oxytocin Receptor (OXTR). (Class of assay: confirmatory) [Related pubchem assays: 2435 (Primary screen (OXTR agonists in singlicate)), 434991 (Counterscreen (V1R agonists in triplicate)), 2482 (Summary (OXTR agonists)), 434963 (Confirmation screen (OXTR agonists in triplicate))]
Measurement: EC50 > 29906 nM (pChEMBL 4.52400016784668)
Descriptors: MW 320.4, ALogP 2.9, HBA 8, HBD 2, PSA 90.53, QED 0.5
Compound (SMILES): COc1ccc(CC(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)cc1OC
InChIKey: XGTKVTPOUHKACF-YDZHTSKRSA-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 408.41, ALogP 3.35, HBA 6, HBD 2, PSA 110.36, QED 0.44
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XBUKIBKBTIDLEL-ZVHZXABRSA-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 434.41, ALogP 3.37, HBA 8, HBD 1, PSA 133.02, QED 0.19
Compound (SMILES): Cc1cc(N/N=C\c2ccccc2)nc(-c2ccccc2O)n1
InChIKey: XMUSWTOMQQMHNO-UNOMPAQXSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 304.35, ALogP 3.6, HBA 5, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)c2ccccn2)cc1
InChIKey: DSNAVLQCDUEVFB-XDHOZWIPSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 281.36, ALogP 3.14, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): COc1ccc(Cc2nnc(N/N=C/c3ccc(O)cc3)nc2O)cc1OC
InChIKey: NHXRORRZKIRUAQ-RGVLZGJSSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.39, ALogP 2.34, HBA 9, HBD 3, PSA 121.98, QED 0.42
Compound (SMILES): Oc1ccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)cc1
InChIKey: UTIOCIIPXALBEQ-LICLKQGHSA-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 351.2, ALogP 3.33, HBA 5, HBD 1, PSA 58.2, QED 0.86
Compound (SMILES): Cc1ccc(-c2[nH]ncc2/C=N/n2c(COc3ccccc3C)nc3ccccc3c2=O)cc1
InChIKey: LMGIMVOLRHEKCU-MUFRIFMGSA-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 = 27977.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.51, ALogP 4.86, HBA 6, HBD 1, PSA 85.16, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2/CCCCC2C2CCCCC2)cc1[N+](=O)[O-]
InChIKey: OORHLORIUYXOBG-ZZEZOPTASA-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 393.51, ALogP 4.31, HBA 5, HBD 1, PSA 101.67, QED 0.59
Compound (SMILES): C(=N/c1cccc2c(/N=C/c3ccco3)cccc12)\c1ccco1
InChIKey: PRXNXMIGZLMOBX-JFMUQQRKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.34, ALogP 5.53, HBA 4, HBD 0, PSA 51, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIKey: SSIYXPQTINJTLT-JYRVWZFOSA-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 309.3, ALogP 1.81, HBA 6, HBD 1, PSA 114.81, QED 0.51