lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N/N=C\c2cn(C)nc2C)c1
InChIKey: YTXNPFZQTIYWKA-IUXPMGMMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 300.36, ALogP 1.87, HBA 5, HBD 1, PSA 68.51, QED 0.68
Compound (SMILES): COc1ccc(-c2c/c(=N\c3ccc(C)cc3)c3ccccc3o2)cc1
InChIKey: RWPZJKDDHBHZAB-DARPEHSRSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 341.41, ALogP 5.65, HBA 3, HBD 0, PSA 34.73, QED 0.48
Compound (SMILES): CC1CCc2c(sc(/N=C/c3cccnc3)c2C(N)=O)C1
InChIKey: OHYPINZNCXMQFI-DJKKODMXSA-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 299.4, ALogP 3.12, HBA 4, HBD 1, PSA 68.34, QED 0.88
Compound (SMILES): Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccccc1
InChIKey: BTMBOLBHLKUBQE-AFUMVMLFSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.33, ALogP 4.87, HBA 4, HBD 0, PSA 61.39, QED 0.33
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/c1nc[nH]n1
InChIKey: TYOUAJGUAOUJES-KGVSQERTSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.08, ALogP 2.57, HBA 4, HBD 2, PSA 74.16, QED 0.81
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)c3cccc(F)c3)c2)cc1
InChIKey: OROGYBQYNWKTOZ-ZJPLNPDKSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 418.42, ALogP 4.22, HBA 5, HBD 1, PSA 76.99, QED 0.2
Compound (SMILES): O=C(N/N=C\c1ccc(F)cc1)c1csnn1
InChIKey: SEEZAERQTPGDHV-XGICHPGQSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 250.26, ALogP 1.44, HBA 5, HBD 1, PSA 67.24, QED 0.66
Compound (SMILES): Cc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)o1
InChIKey: PMRHWLZPQVBMDA-XDHOZWIPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.82, ALogP 3.39, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cc(Cl)ccc1Cl
InChIKey: XLDUADFIFCUNQA-IFRROFPPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.21, ALogP 3.87, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(Br)cnn2C)c1
InChIKey: AWLUJLUJALFPRB-FSJBWODESA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.34, ALogP 3.71, HBA 5, HBD 2, PSA 88.38, QED 0.51
Compound (SMILES): Cc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: RVGUOGKHOQIMIO-LDADJPATSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.39, ALogP 2.38, HBA 6, HBD 1, PSA 62.64, QED 0.69
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccc(-c3ccccc3)cc2)c(=O)n1CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: ZKQDGCIAUMCNPB-WTNJSQHKSA-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 542.61, ALogP 2.79, HBA 8, HBD 1, PSA 95.86, QED 0.34
Compound (SMILES): COc1ccc(CCCC(=O)N/N=C/c2ccc(C)cc2)cc1
InChIKey: BCRRNWMYLSCJLM-XSFVSMFZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.4, ALogP 3.48, HBA 3, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): O=C(CCCCCNC(=O)c1ccccc1Cl)N/N=C/c1ccco1
InChIKey: DAKRWPZDECCFGN-FYJGNVAPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.83, ALogP 3.37, HBA 4, HBD 2, PSA 83.7, QED 0.41
Compound (SMILES): CCO/C(O)=C(C#N)/C=N/c1ccsc1C(=O)OC
InChIKey: MIVGMSFBTPQSJX-KSOXWRQVSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.31, ALogP 2.57, HBA 7, HBD 1, PSA 91.91, QED 0.39
Compound (SMILES): CCOc1ccc(N/N=C(\C(C)=O)C(=S)Nc2ccccc2)cc1
InChIKey: WSFIPLRQPJLAOU-HEHNFIMWSA-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 341.44, ALogP 3.88, HBA 5, HBD 2, PSA 62.72, QED 0.45
Compound (SMILES): Cc1cc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1-c1ccc(Cl)cc1
InChIKey: KYRNWYOEFCYHDC-OKCVXOCRSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 482.97, ALogP 5.37, HBA 5, HBD 1, PSA 68.39, QED 0.21
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(Cl)cc2)cc1
InChIKey: XCZBAUGWOGJICT-MZJWZYIUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 505.99, ALogP 4.84, HBA 7, HBD 2, PSA 109.47, QED 0.2
Compound (SMILES): CCOCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: RWTJBAJUMGQDBV-SILNSSARSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.42, ALogP 3.5, HBA 7, HBD 1, PSA 103.75, QED 0.55
Compound (SMILES): COc1cccc(/C=N/Nc2ccc(Cl)nn2)c1
InChIKey: VNGRYLXKJIDQCK-RIYZIHGNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.7, ALogP 2.58, HBA 5, HBD 1, PSA 59.4, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2cccnc2)cc1
InChIKey: PMQPVPKXDUISEM-GDNBJRDFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 275.33, ALogP 1.7, HBA 4, HBD 1, PSA 71.42, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: OQBDQBYNGRRUOZ-HYARGMPZSA-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 363.44, ALogP 4.15, HBA 4, HBD 2, PSA 70.56, QED 0.53
Compound (SMILES): CC(/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)=C\c1ccccc1
InChIKey: CJGRKARUBGHXHK-NMQAQMFOSA-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 309.33, ALogP 3.41, HBA 4, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccncc2)cc1
InChIKey: BWXWFSOQOYUPBD-YBFXNURJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.33, ALogP 2.19, HBA 4, HBD 2, PSA 83.45, QED 0.67
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OCC(=O)NCc1ccccc1
InChIKey: FSQVHLHHCYBKHC-KEBDBYFISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.24, ALogP 2.96, HBA 5, HBD 2, PSA 80.15, QED 0.43
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: NAOJAMCZYWWRQG-LFIBNONCSA-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 318.35, ALogP 2.12, HBA 5, HBD 1, PSA 76.99, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)C(=O)N/N=C/c1ccc(Br)cc1
InChIKey: RWKRFZKIZRSRCJ-OVCLIPMQSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.19, ALogP 1.81, HBA 3, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1nnc(CC)s1
InChIKey: HVGRQWLDVWIZJT-MTWLZLATSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 399.55, ALogP 3.96, HBA 7, HBD 0, PSA 61.69, QED 0.54
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)N/N=C/c3ccccc3F)nc2n1
InChIKey: MJCRUGNTUHDFME-QGMBQPNBSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.4, ALogP 2.12, HBA 7, HBD 1, PSA 84.54, QED 0.43
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2sccc2C)cc1Cn1nc(C)cc1C
InChIKey: VOOGXAIGGCDCBV-NHDPSOOVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.49, ALogP 3.69, HBA 6, HBD 1, PSA 68.51, QED 0.52
Compound (SMILES): O=C1CCC/C(=N/NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C1
InChIKey: NHONYNQEJPMGQE-JXAWBTAJSA-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.47, ALogP 2.78, HBA 6, HBD 2, PSA 104.7, QED 0.76
Compound (SMILES): Oc1ccccc1/C=N/n1c2ccccc2c2ccccc21
InChIKey: QHQJGFQRVILUJG-DEDYPNTBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 286.33, ALogP 4.38, HBA 3, HBD 1, PSA 37.52, QED 0.55
Compound (SMILES): COCCn1/c(=N/C(=O)CSCC(=O)NC2CCCCC2)sc2cc(OC)ccc21
InChIKey: MTJVIPIGIULACQ-LNVKXUELSA-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 451.61, ALogP 2.97, HBA 7, HBD 1, PSA 81.92, QED 0.63
Compound (SMILES): CC(/N=c1\ccccn1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccco1
InChIKey: KXEUIJWKGSCQCR-HAVVHWLPSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.35, ALogP 4.84, HBA 4, HBD 1, PSA 59.53, QED 0.71
Compound (SMILES): COC(=O)C1C(O)=C(/C=N/c2ccc3ccccc3c2)C(=O)CC1(C)C
InChIKey: ACBQKYZKHXCMSW-WSDLNYQXSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.4, ALogP 4.14, HBA 5, HBD 1, PSA 75.96, QED 0.67
Compound (SMILES): C/C(=N/OC(=O)c1ccc(C)cc1)C(=O)c1ccc(Br)cc1
InChIKey: JBDVIJOZWWODDT-UNOMPAQXSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 360.21, ALogP 4.17, HBA 4, HBD 0, PSA 55.73, QED 0.36
Compound (SMILES): C/N=C/C1=C(O)c2ccccc2C1=O
InChIKey: BCXATVHLOPBFLK-WUXMJOGZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.2, ALogP 1.85, HBA 3, HBD 1, PSA 49.66, QED 0.68
Compound (SMILES): Cc1c(/C=N/NC(=O)c2cccnc2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIKey: IRHQDHFWMOTNNG-VULFUBBASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.41, ALogP 3.78, HBA 5, HBD 1, PSA 75.83, QED 0.31
Compound (SMILES): O=C(N/N=C/c1nn(-c2ccccc2)cc1-c1ccccc1)c1ccncc1
InChIKey: PGJOPDJMHVTOPJ-BUVRLJJBSA-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 367.41, ALogP 3.7, HBA 5, HBD 1, PSA 72.17, QED 0.43
Compound (SMILES): Cc1cccc(/C=N\NC(=O)c2csnn2)c1
InChIKey: CUXOHEUWKLHJRR-SDQBBNPISA-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 246.29, ALogP 1.61, HBA 5, HBD 1, PSA 67.24, QED 0.66
Compound (SMILES): COC(=O)/C=C1\SC(N/N=C/c2ccccc2)=NC1=O
InChIKey: ZMJOWBVJCSXFIQ-GBJAUHPPSA-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 289.32, ALogP 1.3, HBA 6, HBD 1, PSA 80.12, QED 0.39
Compound (SMILES): CCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1F
InChIKey: ZANJOTKCEGLYKE-ZVBGSRNCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.24, ALogP 3.57, HBA 4, HBD 2, PSA 85.94, QED 0.54
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc[nH]2)cc1
InChIKey: FSLCEEGHUDKPHN-OQLLNIDSSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 243.27, ALogP 1.79, HBA 3, HBD 2, PSA 66.48, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cccc(C)n1
InChIKey: FQYARWLCOUXURS-OBGWFSINSA-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 344.41, ALogP 3.59, HBA 6, HBD 1, PSA 81.01, QED 0.65
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2cn(C)c3ccccc23)c([N+](=O)[O-])c1
InChIKey: IJWXSUZEAQBMFD-JMIUGGIZSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 366.38, ALogP 2.92, HBA 6, HBD 1, PSA 98.76, QED 0.41
Compound (SMILES): Cc1cccc(/C=N/c2ccc3c(c2)oc2ccccc23)c1O
InChIKey: KNXMSTFUMDMDMH-CIAFOILYSA-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 301.35, ALogP 5.35, HBA 3, HBD 1, PSA 45.73, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CC(C)C)cc1
InChIKey: IWRAIPZUZMUDKV-SFQUDFHCSA-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 275.4, ALogP 3.03, HBA 3, HBD 1, PSA 44.7, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)/N=C2/N=C3C=CC(Cl)=CN3Cc3ccccc32)c1
InChIKey: VCBSCHVKIUGERP-NJNXFGOHSA-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 454.94, ALogP 3.39, HBA 4, HBD 0, PSA 82.41, QED 0.71
Compound (SMILES): Cc1nc2ccccc2cc1C(=O)N/N=C/c1ccco1
InChIKey: MRODCHBJVPJPEY-LICLKQGHSA-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 279.3, ALogP 2.9, HBA 4, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: RVUHHOFBEURPGQ-CIAFOILYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.86, ALogP 4.42, HBA 4, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(/C(=N/N=C/c2ccccc2Br)C23CN4CN(CN(C4)C2)C3)c1
InChIKey: AOOMTTVLHVVELJ-LNYFBRRSSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 469.34, ALogP 2.99, HBA 7, HBD 0, PSA 77.58, QED 0.38
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1cccs1
InChIKey: NMUKGJWVGZKRSV-VIZOYTHASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.19, ALogP 4.29, HBA 4, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): N=C1/C(=N\Nc2ccccc2F)C(=O)NN1c1ccccc1
InChIKey: KMQCLTHPCUOTPC-QFVQXBGYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.29, ALogP 2.12, HBA 4, HBD 3, PSA 80.58, QED 0.76
Compound (SMILES): Cc1nn(C)cc1/C=N\NC(=O)c1csc2c1CCCC2
InChIKey: WSVYNTLWTOWPFD-APSNUPSMSA-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 302.4, ALogP 2.43, HBA 5, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): COc1cc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc(OC)c1OC
InChIKey: DTKNAAXREWDABP-KKNNLYGJSA-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 377.46, ALogP 1.69, HBA 6, HBD 1, PSA 77.62, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)C(=O)N/N=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)c(OC)c1
InChIKey: NSOLINYWDYMPAC-MUXKCCDJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 521.53, ALogP 2.26, HBA 8, HBD 4, PSA 160.36, QED 0.2
Compound (SMILES): Nc1nnnn1CC(=O)N/N=C/c1ccc(-c2cccc(Cl)c2)o1
InChIKey: SHOMGTZHJMXFCE-REZTVBANSA-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 345.75, ALogP 1.32, HBA 8, HBD 2, PSA 124.22, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1)c1ccco1
InChIKey: PUIHWUBOXXRHKZ-HZHRSRAPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.47, ALogP 4.13, HBA 6, HBD 1, PSA 80.38, QED 0.3
Compound (SMILES): Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1ccc2ccccc2c1
InChIKey: UUEJKPRUYKYSTJ-ZVBGSRNCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.29, ALogP 2.88, HBA 5, HBD 1, PSA 73.27, QED 0.73
Compound (SMILES): CCOC(=O)C(/C=N/c1cc(C)nn1-c1ccc(C)cc1)=C(/O)OCC
InChIKey: PIWNVPHIAGVZQN-OKINZWIMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.41, ALogP 3.56, HBA 7, HBD 1, PSA 85.94, QED 0.35
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)Cc1coc2ccc3ccccc3c12
InChIKey: TUVCYGYYXSOAJF-FOWTUZBSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.36, ALogP 3, HBA 6, HBD 1, PSA 106.32, QED 0.43
Compound (SMILES): O=C1/C(=N/n2cnnc2)c2ccccc2N1Cc1ccccc1
InChIKey: RMIXXYYQMKRIIO-CAPFRKAQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.33, ALogP 2.08, HBA 5, HBD 0, PSA 63.38, QED 0.74
Compound (SMILES): Cc1ccc(/N=C(\c2cccs2)N2CCOCC2)cc1
InChIKey: HKAYRYPFJJPXFO-WUKNDPDISA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.4, ALogP 3.47, HBA 3, HBD 0, PSA 24.83, QED 0.62
Compound (SMILES): CC(C)n1cc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)c2ccccc21
InChIKey: NWAQMERUTIZGCT-WGARJPEWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 395.46, ALogP 5.89, HBA 4, HBD 1, PSA 59.53, QED 0.3
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)N/N=C/c3cccnc3)o2)cc1
InChIKey: XEDNYLHUSBGMAK-OEAKJJBVSA-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 363.42, ALogP 3.97, HBA 5, HBD 1, PSA 76.72, QED 0.49
Compound (SMILES): Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1
InChIKey: KNNPARRQZHDDDF-FSJBWODESA-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 388.43, ALogP 3.31, HBA 7, HBD 2, PSA 111.33, QED 0.52
Compound (SMILES): Cc1oc(/N=C/c2ccc(Cl)cc2)c(C#N)c1C
InChIKey: WVMURWAMBRNJSU-CAOOACKPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 258.71, ALogP 4.17, HBA 3, HBD 0, PSA 49.29, QED 0.76
Compound (SMILES): C=CCn1/c(=N/C(=O)c2cccs2)sc2cccc(OC)c21
InChIKey: SJZZXVMOUMQYAY-MSUUIHNZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.43, ALogP 3.7, HBA 5, HBD 0, PSA 43.59, QED 0.68
Compound (SMILES): COc1ccc(OC)c(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)c1
InChIKey: XNSVTSBDYYWHER-YBFXNURJSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.37, ALogP 3.41, HBA 7, HBD 1, PSA 86.58, QED 0.66
Compound (SMILES): O=C(CC(=O)NC1CCCCC1)N/N=C/c1cccc2ccccc12
InChIKey: PUVDFSOBMUWYFR-KGENOOAVSA-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 337.42, ALogP 3.13, HBA 3, HBD 2, PSA 70.56, QED 0.5
Compound (SMILES): Brc1cccc(/C=N\n2cnnc2)c1
InChIKey: ZPDHHXCRNJMJHB-ACAGNQJTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.09, ALogP 1.92, HBA 4, HBD 0, PSA 43.07, QED 0.77
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccc2c(c1)OCO2
InChIKey: MKIXSHGYMWMRRN-ZBJSNUHESA-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 413.47, ALogP 4.05, HBA 7, HBD 1, PSA 86.58, QED 0.58
Compound (SMILES): CC1C/C(=N/N2C(=O)CSC2=S)CC(C)(C)C1
InChIKey: BIZNYOKAYBNFLJ-LCYFTJDESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 270.42, ALogP 3.05, HBA 4, HBD 0, PSA 32.67, QED 0.69
Compound (SMILES): C#CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cccc(OC)c21
InChIKey: QLSLKIKHHYNILC-VLGSPTGOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.86, ALogP 3.8, HBA 5, HBD 0, PSA 43.59, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(F)cc2)n(-c2ccccc2)n1
InChIKey: JRHQXQRAKXTTGK-OEAKJJBVSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 364.42, ALogP 4.07, HBA 4, HBD 1, PSA 59.28, QED 0.56
Compound (SMILES): Cc1cc(/C=N/NC(=O)C(=O)NCc2ccccn2)c(C)n1-c1cccc(Br)c1
InChIKey: OZBZJDUDNFTGMS-BRJLIKDPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 454.33, ALogP 3.02, HBA 5, HBD 2, PSA 88.38, QED 0.35
Compound (SMILES): CN(C)/C=N/c1nonc1N
InChIKey: DISDAPNPKSJHEL-XVNBXDOJSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 155.16, ALogP -0.13, HBA 5, HBD 1, PSA 80.54, QED 0.48
Compound (SMILES): COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: ZBXQOJIKFLISLL-WNBHODBESA-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 583.71, ALogP 3.53, HBA 10, HBD 2, PSA 145, QED 0.12
Compound (SMILES): COc1cccc(/N=C/c2nc(-c3ccccc3)oc2OC(C)=O)c1
InChIKey: FTTVJIBKWZJJQK-UDWIEESQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.35, ALogP 4.03, HBA 6, HBD 0, PSA 73.92, QED 0.52
Compound (SMILES): Cn1ncc(/N=C/c2ccccc2O)c1C(=O)Nc1ccccc1
InChIKey: JGNRSHYEPOEDQE-YBFXNURJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.35, ALogP 3.13, HBA 5, HBD 2, PSA 79.51, QED 0.72
Compound (SMILES): C(=N/c1nc2ccccc2[nH]1)\c1cccs1
InChIKey: LBYHYFUUKWJWTM-MDWZMJQESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 227.29, ALogP 3.38, HBA 3, HBD 1, PSA 41.04, QED 0.67
Compound (SMILES): CCn1cc(/C=N\NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)c(C)n1
InChIKey: PBZSTZGACMTJSK-QFEZKATASA-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 413.48, ALogP 4.2, HBA 6, HBD 1, PSA 81.4, QED 0.38
Compound (SMILES): COc1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)cc1OC
InChIKey: SKXKUZMIOIVPJG-RCCKNPSSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.44, ALogP 2.87, HBA 6, HBD 0, PSA 46.53, QED 0.75
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)Cn2cncn2)c1C
InChIKey: GKMFRIZUJZQHMF-LHHJGKSTSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.32, ALogP 0.26, HBA 7, HBD 1, PSA 89.99, QED 0.63
Compound (SMILES): CCC1SC(N/N=C/c2ccco2)=NC1=O
InChIKey: KMOJYSLOIJOPQE-IZZDOVSWSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 237.28, ALogP 1.61, HBA 5, HBD 1, PSA 66.96, QED 0.64
Compound (SMILES): C/C(=N/O)c1ccc2ccc3ccccc3c2c1
InChIKey: KBJZNSAZGOKTFN-BOPFTXTBSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 235.29, ALogP 4.19, HBA 2, HBD 1, PSA 32.59, QED 0.29
Compound (SMILES): O=C(CSc1ncccn1)N/N=C/c1cccc(OC2CSC2)c1
InChIKey: LWNDBXQWUNQZME-UFWORHAWSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.46, ALogP 2.21, HBA 7, HBD 1, PSA 76.47, QED 0.35
Compound (SMILES): CCOc1ccc2nc3c(cc2c1)CN(CCOC)/C(=N\C)S3.Cl
InChIKey: UHFWIXBNFFKSRA-ZAGWXBKKSA-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 331.44, ALogP 3.17, HBA 5, HBD 0, PSA 46.95, QED 0.84
Compound (SMILES): CSc1ccccc1/N=C/c1nc(-c2ccccc2)oc1O
InChIKey: NAFBKLZPZGSDOA-WOJGMQOQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.38, ALogP 4.52, HBA 5, HBD 1, PSA 58.62, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)COc2ccccc2)cc1
InChIKey: BLNHXABCCLZUFM-LDADJPATSA-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 297.36, ALogP 2.28, HBA 4, HBD 1, PSA 53.93, QED 0.66
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2ccc(CNc3c(N4CCCCC4)c(=O)c3=O)cc2)cc1
InChIKey: IKBGLPRWBFDKIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.55, ALogP 2.88, HBA 6, HBD 2, PSA 81.75, QED 0.52