lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)N/N=C/c2cn(Cc3cccc(F)c3)c3ccccc23)ccc1O
InChIKey: PCUAEXYTWAXLIV-LGJNPRDNSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 417.44, ALogP 4.31, HBA 5, HBD 2, PSA 75.85, QED 0.36
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2ccccn2)cc1
InChIKey: KQGQCIDNQUHGHZ-GZTJUZNOSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 253.31, ALogP 2.41, HBA 3, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(C)C/C(=N\NC(=O)c2ccccc2O)CC1
InChIKey: MTJYKJBXBNDMKU-PDGQHHTCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.36, ALogP 2.54, HBA 5, HBD 2, PSA 87.99, QED 0.66
Compound (SMILES): Cc1cc(/C=N/NC(=O)C(=O)NCc2ccccn2)c(C)n1-c1ccccc1
InChIKey: ICMOKENNPRPTOP-ZMOGYAJESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.43, ALogP 2.26, HBA 5, HBD 2, PSA 88.38, QED 0.41
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N/N=C/C1CC=CCC1
InChIKey: RNHTZJWYNHRSRR-DEDYPNTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 3.68, HBA 3, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): S=C(N/N=C/c1ccccc1Cl)Nc1cccc(Cl)c1Cl
InChIKey: DRQPJTGBUPUPFS-QGMBQPNBSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.68, ALogP 4.97, HBA 2, HBD 2, PSA 36.42, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccc(C)o3)cc2)cc1
InChIKey: BWDDDVDNNUVPPG-LPYMAVHISA-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 361.4, ALogP 3.91, HBA 4, HBD 2, PSA 83.7, QED 0.53
Compound (SMILES): C/C=C/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: URMFIPFOCJMAIQ-SLCPPWGYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.33, ALogP 3.69, HBA 6, HBD 1, PSA 80.42, QED 0.52
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/c1ccco1
InChIKey: ZDPDZKZKEPQHNX-UKTHLTGXSA-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 231.25, ALogP 1.31, HBA 4, HBD 1, PSA 59.53, QED 0.64
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=C(\c1cccc(Br)c1)N1CCOCC1
InChIKey: ZBBZTCYLSMZUBS-CZIZESTLSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.26, ALogP 4.08, HBA 4, HBD 0, PSA 67.97, QED 0.33
Compound (SMILES): C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: PAQCWWPXFSYIBN-WSDLNYQXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.85, ALogP 3.45, HBA 6, HBD 2, PSA 116.94, QED 0.41
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1c(O)nc2ccccc2c1O
InChIKey: ADDZLKKZKXLNRZ-VCHYOVAHSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.31, ALogP 2.41, HBA 5, HBD 3, PSA 94.81, QED 0.51
Compound (SMILES): COc1cc(/C=c2\sc3n(c2=O)CCCN=3)ccc1O
InChIKey: GIPCSXSULZWTDI-WQLSENKSSA-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 290.34, ALogP 0.48, HBA 6, HBD 1, PSA 63.82, QED 0.87
Compound (SMILES): C/C(=N/NC(=O)CSCc1ccc(Cl)cc1)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: PDXZHFKMADGLOP-PKAZHMFMSA-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 451.98, ALogP 5.37, HBA 4, HBD 2, PSA 70.56, QED 0.36
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCC2CCCO2)C1c1cccc(Br)c1
InChIKey: TZFVDTOJNVFXCT-LVZFUZTISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.33, ALogP 4.42, HBA 6, HBD 1, PSA 77.35, QED 0.53
Compound (SMILES): COCC/N=C1/Sc2nc3c(C)cccc3cc2CN1Cc1ccco1
InChIKey: FIUFLAMLZBCURL-QZQOTICOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.47, ALogP 4.25, HBA 5, HBD 0, PSA 50.86, QED 0.63
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C=C\c2ccco2)nc2ccccc21
InChIKey: PPHVBWSUSWHLMJ-PJOPPIIISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.44, ALogP 3.56, HBA 6, HBD 1, PSA 72.42, QED 0.4
Compound (SMILES): COC(=O)COc1ccc(/C=N/NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1
InChIKey: IVQSUBMJYVQUQK-WGOQTCKBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 495.56, ALogP 2.97, HBA 7, HBD 1, PSA 114.37, QED 0.26
Compound (SMILES): CCc1nnc(S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIKey: BGUZBXOYYSDKII-RGVLZGJSSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 372.88, ALogP 4.24, HBA 6, HBD 1, PSA 52.3, QED 0.52
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)c1ccco1
InChIKey: WZKYPXHZDYACAD-DJKKODMXSA-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 354.19, ALogP 3.72, HBA 4, HBD 2, PSA 83.7, QED 0.63
Compound (SMILES): CC(C)n1cc(/C=N/Nc2ccc(C(=O)O)cc2)c2ccccc21
InChIKey: VMAYWGSMZLILCZ-RGVLZGJSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.38, ALogP 4.37, HBA 4, HBD 2, PSA 66.62, QED 0.54
Compound (SMILES): COc1c(/C=N/NC(N)=S)c(C)nn1-c1ccccc1
InChIKey: QJUFAXHRSNZJBS-OVCLIPMQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.36, ALogP 1.36, HBA 5, HBD 2, PSA 77.46, QED 0.5
Compound (SMILES): N#Cc1c(/N=C/c2ccc(-c3ccccc3C(=O)O)o2)sc2c1CCCC2
InChIKey: PXBBOCOIIMEWCS-FSJBWODESA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.44, ALogP 5.21, HBA 5, HBD 1, PSA 86.59, QED 0.63
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(C(C)C)cc2)cc1
InChIKey: RNQAPTVYVQVTDO-PXLXIMEGSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 355.51, ALogP 4.72, HBA 3, HBD 2, PSA 45.65, QED 0.45
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cc(O)c(O)c(O)c2)cc1COc1ccc(C(=O)OCC(C)C)cc1
InChIKey: ZRNDMDNQAOESII-QDTIIGTASA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 508.53, ALogP 3.97, HBA 9, HBD 4, PSA 146.91, QED 0.14
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/Nc1nc2ccccc2[nH]1
InChIKey: ZLHIBKOWMNNATL-UDWIEESQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.4, ALogP 3.81, HBA 5, HBD 2, PSA 70.89, QED 0.44
Compound (SMILES): COc1ccc(/C=N/c2c(-c3ccc(OC)cc3)nc3n2CCS3)cc1
InChIKey: YMPZQZIFBHBCIN-FYJGNVAPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.46, ALogP 4.42, HBA 6, HBD 0, PSA 48.64, QED 0.63
Compound (SMILES): Br.CCOC(=O)/C(C)=N/Nc1nc(-c2ccc(NC(C)=O)cc2)cs1
InChIKey: RHKYSOQPEQQOQS-ZIOFAICLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.41, ALogP 3.12, HBA 7, HBD 2, PSA 92.68, QED 0.48
Compound (SMILES): Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: WBRNYUCRCLWKMP-NDENLUEZSA-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 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 415.47, ALogP 3.56, HBA 6, HBD 1, PSA 76.6, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1
InChIKey: FDSVZRYZFRNRCH-HYARGMPZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.53, ALogP 3.29, HBA 8, HBD 1, PSA 145.04, QED 0.22
Compound (SMILES): CN(C)c1ccc(/C=N/n2c(S)nnc2C2CCCCC2)cc1
InChIKey: PDYBCZFHAAOLDH-LDADJPATSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.47, ALogP 3.56, HBA 6, HBD 1, PSA 46.31, QED 0.69
Compound (SMILES): COc1ccccc1/C=N\Nc1cc(C)nc(-n2nc(C)cc2C)n1
InChIKey: JKJLHGBOKWUCPK-ODLFYWEKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.4, ALogP 3.04, HBA 7, HBD 1, PSA 77.22, QED 0.57
Compound (SMILES): COc1ccc(OCC(=O)N/N=C/c2cccn2-c2cccc(C(=O)O)c2)cc1
InChIKey: SLIGISOBSVTVPY-LPYMAVHISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.4, ALogP 2.71, HBA 6, HBD 2, PSA 102.15, QED 0.45
Compound (SMILES): CCc1nnc(N/N=C/c2cc(Br)c(O)cc2O)n1N
InChIKey: LYZYLQZJMFJEET-LHHJGKSTSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.17, ALogP 1.17, HBA 8, HBD 4, PSA 121.58, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccoc2C)c(O)c1
InChIKey: SWHBSYCKEVBSRH-WOJGMQOQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.37, ALogP 2.9, HBA 5, HBD 2, PSA 78.07, QED 0.63
Compound (SMILES): O=C1C2C(C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)C1C=CC2C12CC2
InChIKey: NTXWQPVPXPLLPV-IFRROFPPSA-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 432.23, ALogP 2.59, HBA 6, HBD 1, PSA 113.11, QED 0.26
Compound (SMILES): CC(Oc1ccccc1)C(=O)N/N=C/c1ccccn1
InChIKey: VLBHKSYLCYABGB-GZTJUZNOSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.3, ALogP 2, HBA 4, HBD 1, PSA 63.58, QED 0.67
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCCCNC(=O)c2ccccc2)cc1
InChIKey: DAFDHEUUIGKTDA-XQNSMLJCSA-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 367.45, ALogP 3.14, HBA 4, HBD 2, PSA 79.79, QED 0.38
Compound (SMILES): O=C(N/N=C\c1ccco1)Nc1cccc(Cl)c1
InChIKey: NGVXMSPIQNGWFB-ZSOIEALJSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 263.68, ALogP 3.09, HBA 3, HBD 2, PSA 66.63, QED 0.66
Compound (SMILES): C(=N/Nc1nncc2ccccc12)\c1ccccc1
InChIKey: SYXAITLZOCJTFH-MHWRWJLKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 248.29, ALogP 3.08, HBA 4, HBD 1, PSA 50.17, QED 0.57
Compound (SMILES): O=C(N/N=C\C=C\c1ccco1)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: BZJYTIGGFLSTDM-ZTQUWTGOSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.39, ALogP 4.25, HBA 4, HBD 2, PSA 83.28, QED 0.41
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(=S)NC1c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: OTILIJDPGGEYDH-BMRADRMJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.87, ALogP 4.8, HBA 4, HBD 2, PSA 66.99, QED 0.59
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=N/NC(=O)c1ccc(O)cc1)CCC2
InChIKey: LEEHSIOGMZXADS-CZIZESTLSA-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 308.38, ALogP 3.48, HBA 3, HBD 2, PSA 61.69, QED 0.83
Compound (SMILES): O=C(O)c1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1
InChIKey: YOCSAZXJQYNTHO-WSDLNYQXSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 358.35, ALogP 4.05, HBA 4, HBD 2, PSA 91.9, QED 0.43
Compound (SMILES): C/C(CC(c1ccccc1)c1c(O)oc2ccccc2c1=O)=N\NC(N)=S
InChIKey: XHLDAIZLKVYAIV-WSDLNYQXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.46, ALogP 3.23, HBA 5, HBD 3, PSA 100.85, QED 0.36
Compound (SMILES): C=CCS/C(N)=N\N=C\c1c(O)ccc2ccccc12
InChIKey: IXIGRVITDDGCKN-LICLKQGHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.37, ALogP 3.11, HBA 4, HBD 2, PSA 70.97, QED 0.39
Compound (SMILES): Oc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1Br
InChIKey: JZYAENXXOMFXTL-RQZCQDPDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.25, ALogP 3.58, HBA 6, HBD 2, PSA 63.3, QED 0.54
Compound (SMILES): Oc1oc(-c2ccc(Br)cc2)nc1/C=N/c1ccccn1
InChIKey: PFIDQOAUPYEXFK-GIJQJNRQSA-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 344.17, ALogP 3.96, HBA 5, HBD 1, PSA 71.51, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1
InChIKey: UVNZJEQDUULYRU-QGOAFFKASA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.35, ALogP 2.15, HBA 6, HBD 0, PSA 74.87, QED 0.49
Compound (SMILES): C/C(=N\OCC(=O)N/N=C/c1ccccc1O)c1cccs1
InChIKey: CUIDBMJCPYRULP-QHWSFBBFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.37, ALogP 2.34, HBA 6, HBD 2, PSA 83.28, QED 0.63
Compound (SMILES): O=C(NCC1CCCO1)C(=O)N/N=C/c1cc(Cl)ccc1O
InChIKey: DKFBGEXKUQEHCY-REZTVBANSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.75, ALogP 0.79, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/Nc1nc2ccccc2[nH]1
InChIKey: VPAZIWAOGWZELX-CGZFJWOTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.21, ALogP 4.4, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): CC1CN(c2ncc(/C=N/NC(=O)c3ccccc3O)s2)CC(C)O1
InChIKey: XFRQGTAEGQNQDK-UFWORHAWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.44, ALogP 2.23, HBA 7, HBD 2, PSA 87.05, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(CC)sc1/N=C/C1C(=O)CC(C)(C)CC1=O
InChIKey: OXSXZGSVQWAQGJ-VXLYETTFSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.45, ALogP 3.76, HBA 6, HBD 0, PSA 72.8, QED 0.46
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2cc(C)[nH]n2)c1OC
InChIKey: SIXRKWYQNDFFSK-LZYBPNLTSA-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 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 344.4, ALogP 2.16, HBA 8, HBD 2, PSA 90.21, QED 0.55
Compound (SMILES): O=C(CCl)/N=c1\sccn1Cc1ccc(Cl)cc1Cl
InChIKey: OYYOBWASUAPCJB-VBKFSLOCSA-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 335.64, ALogP 3.57, HBA 3, HBD 0, PSA 34.36, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=O)c1ccc(O)cc1O
InChIKey: LATNRSHVFJEECA-VXLYETTFSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 2.06, HBA 7, HBD 4, PSA 119.97, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)C/C(C)=N/NC(=O)c1ccccn1
InChIKey: ROIUSTCIAIOQPX-UDWIEESQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.36, ALogP 2.22, HBA 5, HBD 2, PSA 92.68, QED 0.63
Compound (SMILES): COc1ccccc1/C=N/n1cnnc1
InChIKey: RLHPVMQATFYNEU-AWNIVKPZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 202.22, ALogP 1.17, HBA 5, HBD 0, PSA 52.3, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)O/N=C(/C)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIKey: GAMNYFGZINSAQE-MYYYXRDXSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.47, ALogP 3.96, HBA 6, HBD 0, PSA 85.27, QED 0.32
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2cccc(Cl)c2)n1
InChIKey: ZZOFMZRSKDHXJI-CXUHLZMHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 7891 nM (pChEMBL 5.099999904632568)
Descriptors: MW 273.72, ALogP 2.81, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)Cc3ccc(F)cc3)CC2)=C(O)C1
InChIKey: ICVLYYBYVXSVPD-PCLIKHOPSA-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 415.51, ALogP 2.78, HBA 5, HBD 1, PSA 73.21, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2cccs2)c1
InChIKey: SFJFETANDWZUNI-QGOAFFKASA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.51, ALogP 2.93, HBA 5, HBD 1, PSA 78.84, QED 0.59
Compound (SMILES): O=C(N/N=C/C1C(=O)NC(=S)N(c2ccccc2)C1=O)c1cc(Br)c(O)c(Br)c1
InChIKey: QNJLPGAFPHKGCU-ODCIPOBUSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 540.19, ALogP 2.7, HBA 6, HBD 3, PSA 111.1, QED 0.24
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccc2c(c1)OCO2
InChIKey: BUJADRAIFAJMLJ-LICLKQGHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.3, ALogP 2.11, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): C/C(=N/O)c1ccccn1
InChIKey: XEZORVGMRQRIMY-TWGQIWQCSA-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 136.15, ALogP 1.28, HBA 3, HBD 1, PSA 45.48, QED 0.36
Compound (SMILES): COC(=O)c1ccccc1/N=C/C1=C(O)c2c(C)nn(-c3ccccn3)c2CC1
InChIKey: AKXYNCIRZOXPTK-ZMOGYAJESA-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 388.43, ALogP 3.98, HBA 7, HBD 1, PSA 89.6, QED 0.54
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2nnn1/N=C/c1cccnc1
InChIKey: FRCHNHOPBPYRRB-VXLYETTFSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 317.31, ALogP 1.25, HBA 8, HBD 0, PSA 90.85, QED 0.53
Compound (SMILES): COc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)ccc1O
InChIKey: JMVHIGRVULAARF-GIJQJNRQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.34, ALogP 2.44, HBA 8, HBD 2, PSA 96.93, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)C1COc2ccccc2O1)c1ccccn1
InChIKey: GMKYOCDOZCEJTE-WOJGMQOQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.31, ALogP 1.76, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): COc1cccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)c1O
InChIKey: GLHRGFNPPIFDJH-RQZCQDPDSA-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 345.38, ALogP 2.42, HBA 5, HBD 4, PSA 103.18, QED 0.37
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)s1
InChIKey: RKXWGCSSPMNCBL-MFKUBSTISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.52, ALogP 5.3, HBA 5, HBD 1, PSA 63.58, QED 0.34
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIKey: LIZIAUWUIXBYPN-VCHYOVAHSA-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 308.3, ALogP 2.84, HBA 4, HBD 2, PSA 100.39, QED 0.44
Compound (SMILES): COc1ccc(-c2cnnc(N/N=C/C=C/c3ccco3)n2)cc1
InChIKey: CLRCWDRZADZNRA-MLBXATLCSA-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 321.34, ALogP 3.25, HBA 7, HBD 1, PSA 85.43, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1)c1cncc(Br)c1
InChIKey: LMIMLMMOZBGBJH-PGGKNCGUSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.26, ALogP 3.56, HBA 7, HBD 1, PSA 99.11, QED 0.27
Compound (SMILES): COc1ccc(C(=O)N/N=C/C(Br)=C/c2ccccc2)cc1
InChIKey: XHTVKVGNIDHJQF-CTGWRUSHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.22, ALogP 3.85, HBA 3, HBD 1, PSA 50.69, QED 0.65
Compound (SMILES): Cc1ccc2cc(/C=N/NC(=O)c3ccccc3O)c(Cl)nc2c1
InChIKey: XFQOMECFUAGLSZ-KEBDBYFISA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.78, ALogP 3.67, HBA 4, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2O)nc(-c2ccccc2O)n1
InChIKey: RAAATBIUJWVKDA-YBFXNURJSA-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 320.35, ALogP 3.31, HBA 6, HBD 3, PSA 90.63, QED 0.51
Compound (SMILES): COc1cccc(/C=N\NC(=O)Cn2nnc3ccccc32)c1O
InChIKey: QSOGEDRBCVGYCO-MFOYZWKCSA-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 325.33, ALogP 1.3, HBA 7, HBD 2, PSA 101.63, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIKey: KVQFATWUVCEUNI-YDZHTSKRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.27, ALogP 5.02, HBA 4, HBD 1, PSA 67.49, QED 0.37
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1cccs1
InChIKey: NZECVLMIUBMJSK-WQLSENKSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 250.35, ALogP 2.96, HBA 4, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): O=C(N/N=C/C=C(\O)c1ccccc1)c1ccccc1O
InChIKey: ZGHKHMLXZJUDPF-AIXGLBGOSA-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 282.3, ALogP 2.71, HBA 4, HBD 3, PSA 81.92, QED 0.46
Compound (SMILES): O=C(Nc1cccnc1)/C(=N/Nc1cccnc1)C(=O)c1ccccc1
InChIKey: NOTJDNQDTTUMLS-JJIBRWJFSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.36, ALogP 2.77, HBA 6, HBD 2, PSA 96.34, QED 0.31
Compound (SMILES): COC(=O)C/N=C/c1c(C)nn(-c2ccccc2)c1O
InChIKey: SHAZQFKBOVNZLU-OVCLIPMQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.29, ALogP 1.48, HBA 6, HBD 1, PSA 76.71, QED 0.68
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2nn(C)cc2Cl)cc1
InChIKey: KSYSUSBXTGLVJT-VIZOYTHASA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.73, ALogP 2.15, HBA 4, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): O=S(=O)(N/N=C/c1ccc(Cl)cc1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIKey: HGSHMUAECVJGGR-YCPBAFNGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 494.35, ALogP 5.37, HBA 5, HBD 1, PSA 71.42, QED 0.37
Compound (SMILES): O=C(O)CC1SC(N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)=NC1=O
InChIKey: PFSZAHLIDIQZSD-CNHKJKLMSA-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 422.81, ALogP 2.9, HBA 8, HBD 2, PSA 147.4, QED 0.41
Compound (SMILES): COc1ccccc1/C=N/N1C(=O)C2C3C=CC(CC3)C2C1=O
InChIKey: UEYHCYAXVLPEAV-VXLYETTFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.35, ALogP 2.23, HBA 4, HBD 0, PSA 58.97, QED 0.49
Compound (SMILES): C/C(=N\Nc1nc(C)cc(O)n1)c1ccc(-n2ccnc2)cc1
InChIKey: DWXJFTVULDJDOS-UDWIEESQSA-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 308.35, ALogP 2.51, HBA 7, HBD 2, PSA 88.22, QED 0.57
Compound (SMILES): Oc1ccccc1/C=N/Nc1ncc(Br)cn1
InChIKey: RWJZGSFBBPKRTJ-PJQLUOCWSA-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 293.12, ALogP 2.39, HBA 5, HBD 2, PSA 70.4, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/n2c(CO)nc3ccccc32)c1
InChIKey: ZRDLNOGSEKBYIA-LZYBPNLTSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.29, ALogP 2.02, HBA 7, HBD 2, PSA 113.78, QED 0.43
Compound (SMILES): C(=N/N1CCN(Cc2cccc3ccccc23)CC1)\c1cccs1
InChIKey: HQRGLARIPQHXAF-RCCKNPSSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.48, ALogP 4.05, HBA 4, HBD 0, PSA 18.84, QED 0.67
Compound (SMILES): O=C(COc1cccc2ccccc12)N/N=C/c1ccncc1
InChIKey: LFZZPFAOOZIELQ-UDWIEESQSA-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 305.34, ALogP 2.76, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)CO/N=C/c2ccc3c(c2)OCO3)c1
InChIKey: YIWNUCNIUSQNDB-GIJQJNRQSA-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 312.33, ALogP 2.71, HBA 5, HBD 1, PSA 69.15, QED 0.68