lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: VOWZRFDMRWYYRB-GZTJUZNOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.4, ALogP 1.83, HBA 5, HBD 1, PSA 74.13, QED 0.69
Compound (SMILES): CC(=O)N1C(=O)/C(=N\N(C)c2ccccc2)c2ccccc21
InChIKey: SLMXSMJLFLDSCO-VLGSPTGOSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  24169 nM (pChEMBL 4.617000102996826)
Descriptors: MW 293.33, ALogP 2.42, HBA 4, HBD 0, PSA 52.98, QED 0.8
Compound (SMILES): C/C(=N\OCc1ccc(C#N)cc1)c1cc2ccccc2o1
InChIKey: IJKHGSOTAOYVTL-DEDYPNTBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.32, ALogP 4.25, HBA 4, HBD 0, PSA 58.52, QED 0.53
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2cc(C)n(-c3ccccc3)c2C)n1
InChIKey: GEPJGKKELCVHTF-YBFXNURJSA-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 321.38, ALogP 3.34, HBA 6, HBD 2, PSA 75.33, QED 0.57
Compound (SMILES): CC12CCC(C(=O)N/N=C/c3ccc(O)cc3)(OC1=O)C2(C)C
InChIKey: ZFJAJJMVEFGBKX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.36, ALogP 1.96, HBA 5, HBD 2, PSA 87.99, QED 0.51
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: ADXFRNKHMYIVPJ-OMCISZLKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.2, ALogP 3.42, HBA 3, HBD 2, PSA 63.55, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(C)sc1/N=C/C1C(=O)NC(=S)NC1=O
InChIKey: BTPSGMALYXWLKB-LHHJGKSTSA-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 339.4, ALogP 1.08, HBA 7, HBD 2, PSA 96.86, QED 0.37
Compound (SMILES): CCOC(=O)N1CCC(/N=c2/c(-c3ccccc3)c(O)c2=O)CC1
InChIKey: PGLDMVWJXPSIML-CYVLTUHYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.37, ALogP 1.82, HBA 5, HBD 1, PSA 79.2, QED 0.93
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIKey: QGCZBHATUMZYPQ-ROHHWKQTSA-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 457.44, ALogP 3.07, HBA 7, HBD 2, PSA 107.48, QED 0.33
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccncc2)o1
InChIKey: HLGXKPPXYGDJCF-YDZHTSKRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.4, ALogP 3.6, HBA 6, HBD 1, PSA 85.31, QED 0.43
Compound (SMILES): CC(/C=C/c1ccccc1)=N\Nc1ccccc1[N+](=O)[O-]
InChIKey: IOXVSYFXFZFEHV-AETJLUGGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.31, ALogP 4.1, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)Cc1cccn1C)c1ccco1
InChIKey: KNJHNFQASHYEDJ-GXDHUFHOSA-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 245.28, ALogP 1.7, HBA 4, HBD 1, PSA 59.53, QED 0.66
Compound (SMILES): CC1C(=O)NN=C1C(=O)N/N=C/c1ccco1
InChIKey: WAQFGGASBODNBJ-VZUCSPMQSA-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 234.22, ALogP -0.15, HBA 5, HBD 2, PSA 96.06, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2sccc2C)cn1
InChIKey: RAOFYCVFKQOOOJ-NVNXTCNLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 259.33, ALogP 2.52, HBA 4, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): CCOc1ccc2nc3c(cc2c1)CN(CCOC)/C(=N\CCOC)S3
InChIKey: KXFHBLWHCXQIAD-FMQUCBEESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.49, ALogP 3.19, HBA 6, HBD 0, PSA 56.18, QED 0.66
Compound (SMILES): COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)cc1
InChIKey: ALJKTYDBOJYIPS-PNHLSOANSA-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 446.53, ALogP 4.25, HBA 6, HBD 1, PSA 83.89, QED 0.59
Compound (SMILES): CCCN(CCC)c1ccc(/C=N/NC(=O)CN2CCOCC2)cc1
InChIKey: JBYLMZZDRYJZFO-HMMYKYKNSA-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 346.48, ALogP 2.1, HBA 5, HBD 1, PSA 57.17, QED 0.55
Compound (SMILES): C/C(CC(=O)Nc1ccc2ccccc2c1)=N\NC(=O)c1cnccn1
InChIKey: HZVJOLORYIKHFI-YDZHTSKRSA-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 347.38, ALogP 2.76, HBA 5, HBD 2, PSA 96.34, QED 0.55
Compound (SMILES): OCCN(/C=N/c1nc(-c2ccc(Br)cc2)cs1)CCO
InChIKey: LDMLXNSXCQRBCO-MHWRWJLKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 370.27, ALogP 2.52, HBA 5, HBD 2, PSA 68.95, QED 0.58
Compound (SMILES): Cc1cc(/N=C/c2c(O)ccc3ccccc23)no1
InChIKey: JKZPOYLJMODXNX-CXUHLZMHSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 252.27, ALogP 3.59, HBA 4, HBD 1, PSA 58.62, QED 0.71
Compound (SMILES): C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(C#N)cc1
InChIKey: LPHMWSRMODQYIJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.44, ALogP 2.99, HBA 3, HBD 2, PSA 60.21, QED 0.5
Compound (SMILES): CN(C)c1ccc(/C=N/n2c(S)nnc2-c2cccnc2)cc1
InChIKey: XSROXZMCHIDGKF-VCHYOVAHSA-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 324.41, ALogP 2.58, HBA 7, HBD 1, PSA 59.2, QED 0.59
Compound (SMILES): Cc1cccc(/C=N/NC(=O)Cn2nc(C)cc2C)n1
InChIKey: WLXGLRSPESJCTI-OVCLIPMQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.32, ALogP 1.35, HBA 5, HBD 1, PSA 72.17, QED 0.67
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cc(O)c(O)c(O)c2)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: BYBFFADTDWEVTC-MBTHVWNTSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.52, ALogP 3.04, HBA 8, HBD 4, PSA 117.86, QED 0.23
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc2[nH]cnc2c1
InChIKey: YKSFCVIDRJQENA-QGMBQPNBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.29, ALogP 2.24, HBA 5, HBD 2, PSA 113.28, QED 0.44
Compound (SMILES): CCCNC(=O)C(=O)N/N=C/c1cccs1
InChIKey: YZWYRJZWJHXAJM-KPKJPENVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.3, ALogP 0.72, HBA 4, HBD 2, PSA 70.56, QED 0.46
Compound (SMILES): CCCCc1ccc(N/N=C(\C(C)=O)C(=O)Nc2ccccc2OC)cc1
InChIKey: DPEZIXRBRKFPDQ-HIXSDJFHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.45, ALogP 4.03, HBA 5, HBD 2, PSA 79.79, QED 0.4
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1
InChIKey: SEHATWUVXASDQI-BZJDRLCUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.46, ALogP 4.05, HBA 7, HBD 2, PSA 102.76, QED 0.21
Compound (SMILES): Cc1cc(C)n(/N=C/c2cccc([N+](=O)[O-])c2)c(=O)c1
InChIKey: HIWOOZPTDUQGQM-OQLLNIDSSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.28, ALogP 2.26, HBA 5, HBD 0, PSA 77.5, QED 0.49
Compound (SMILES): O=C(N/N=C/c1nn(-c2ccccc2)cc1-c1ccc(Cl)cc1)c1ccncc1
InChIKey: KVOVNMYCAHBJSC-AFUMVMLFSA-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 401.86, ALogP 4.35, HBA 5, HBD 1, PSA 72.17, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)C1COc2ccccc2O1)c1ccc(N2CCOCC2)cc1
InChIKey: JBCVYOSTYNCPLN-PXLXIMEGSA-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 381.43, ALogP 2.2, HBA 6, HBD 1, PSA 72.39, QED 0.65
Compound (SMILES): C=CCn1c(COc2ccccc2)nnc1SCC(=O)N/N=C/c1cc(Cl)ccc1O
InChIKey: KQDWQPDCUCOLPB-FSJBWODESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.94, ALogP 3.64, HBA 8, HBD 2, PSA 101.63, QED 0.21
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccncc2)cc1
InChIKey: JOBNPYGSYSOBAN-UPXQHGRYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 400.44, ALogP 3.01, HBA 5, HBD 2, PSA 92.68, QED 0.36
Compound (SMILES): COc1cccc2cc(C(=O)NCc3ccco3)/c(=N/c3ccc(C(=O)O)cc3)oc12
InChIKey: BUOBSGZMXVBHPP-LVWGJNHUSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.41, ALogP 3.9, HBA 6, HBD 2, PSA 114.27, QED 0.49
Compound (SMILES): CCn1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1
InChIKey: NEHWVBYOCFASRX-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.39, ALogP 1.83, HBA 5, HBD 1, PSA 76.35, QED 0.68
Compound (SMILES): Nc1c(Cl)ncnc1N/N=C/c1cccnc1
InChIKey: YEOJTPXDJXAHEL-FZSIALSZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.68, ALogP 1.55, HBA 6, HBD 2, PSA 89.08, QED 0.49
Compound (SMILES): S=C(N/N=C/c1ccc(Cl)c(Cl)c1)Nc1ccccc1Cl
InChIKey: QCNCDWOHSXVJGS-QGMBQPNBSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.68, ALogP 4.97, HBA 2, HBD 2, PSA 36.42, QED 0.46
Compound (SMILES): CCc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N
InChIKey: IBYJBZRJIOVISA-MKMNVTDBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.35, ALogP 0.62, HBA 10, HBD 2, PSA 137.11, QED 0.52
Compound (SMILES): COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1OC
InChIKey: CEVZORULKHIHGP-ZMOGYAJESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.89, ALogP 3.12, HBA 7, HBD 2, PSA 132.16, QED 0.32
Compound (SMILES): CN(C)c1cc(N/N=C/c2ccccc2C(F)(F)F)nc(N(C)C)n1
InChIKey: PFHDJRVYRVNQFX-KEBDBYFISA-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 352.36, ALogP 3.07, HBA 6, HBD 1, PSA 56.65, QED 0.66
Compound (SMILES): COc1cc(/C=N/N2CCOCC2)ccc1OCc1ccc(Cl)cc1
InChIKey: SYIHSJNRNLSMPT-FYJGNVAPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.84, ALogP 3.59, HBA 5, HBD 0, PSA 43.29, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cccc(/N=C/C2=C(O)c3ccccc3CC2)c1
InChIKey: VUDZGEQJDDSEHB-WOJGMQOQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.31, ALogP 4.21, HBA 4, HBD 1, PSA 75.73, QED 0.52
Compound (SMILES): CCCOc1c(Br)cc(/C=N/O)cc1OC
InChIKey: SCTSKSMXYFYWOO-NTUHNPAUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.14, ALogP 3.05, HBA 4, HBD 1, PSA 51.05, QED 0.51
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc(Br)c2)C1
InChIKey: VFDAMTYHVVSZJZ-CVKSISIWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 530.42, ALogP 4.21, HBA 6, HBD 1, PSA 108.15, QED 0.31
Compound (SMILES): Cc1ccc2nc(NCCCN3CCOCC3)c(/C=N/CCCN3CCOCC3)c(=O)n2c1
InChIKey: YPTXWZJIXUVQNH-XIEYBQDHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.59, ALogP 1.28, HBA 9, HBD 1, PSA 83.7, QED 0.43
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)cc1)=N\NC(=O)C(=O)NCCO
InChIKey: DVSWWQYOWJGFAP-GIJQJNRQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.77, ALogP 0.27, HBA 5, HBD 4, PSA 119.89, QED 0.34
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC(=O)N/N=C(/CCC(=O)O)c2ccccc2)cc1
InChIKey: DTRGFOORYKHKSC-IMZMSDMLSA-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 409.44, ALogP 2.21, HBA 5, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): CO/C(O)=C1\C(C)=NC(=S)NC1c1ccco1
InChIKey: VPUXJMDJNFMQMX-CSKARUKUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.29, ALogP 2.09, HBA 4, HBD 2, PSA 66.99, QED 0.62
Compound (SMILES): CC/N=C1\S/C(=C/c2ccc(-c3ccc(Cl)cc3C(=O)O)o2)C(=O)N1CC
InChIKey: SAWWJFNYJDEADG-JSDDMWTDSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.88, ALogP 4.61, HBA 5, HBD 1, PSA 83.11, QED 0.74
Compound (SMILES): Brc1ccc(/C=N/c2nc3ccccc3n2CCN2CCOCC2)cc1
InChIKey: COUYIZUHPKEISL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.32, ALogP 3.88, HBA 5, HBD 0, PSA 42.65, QED 0.6
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: TXEZHJDNVOQQDW-CXUHLZMHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.44, ALogP 3.4, HBA 7, HBD 1, PSA 52.3, QED 0.58
Compound (SMILES): CC1CCc2c(sc(/N=C/N(C)C)c2C#N)C1
InChIKey: PPICRHSXYDQYOJ-OVCLIPMQSA-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 247.37, ALogP 2.97, HBA 3, HBD 0, PSA 39.39, QED 0.6
Compound (SMILES): N#Cc1c(/N=C/c2cccnc2)sc2c1CCCC2
InChIKey: SXTCDCHIBZVZPL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.36, ALogP 3.64, HBA 4, HBD 0, PSA 49.04, QED 0.78
Compound (SMILES): COc1ccccc1N/N=C1\COC(C)(C)CC1=O
InChIKey: PKOLYRAASKBVEU-LFIBNONCSA-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 262.31, ALogP 2.23, HBA 5, HBD 1, PSA 59.92, QED 0.85
Compound (SMILES): COc1ccc(C(=O)O/N=C2\CCS(=O)(=O)c3sccc32)cc1
InChIKey: YGEOTMZIYIVDOT-DTQAZKPQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.41, ALogP 2.5, HBA 7, HBD 0, PSA 82.03, QED 0.63
Compound (SMILES): C/N=C1/c2cc3c(Br)c(OC)ccc3n2CCN1C.Cl
InChIKey: MSVQOANVBSPSCG-ULQCMBKMSA-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 322.21, ALogP 2.73, HBA 3, HBD 0, PSA 29.76, QED 0.81
Compound (SMILES): CO/C(O)=C1/C(C)=NC(=S)NC1c1ccc(OC(=O)c2ccco2)cc1
InChIKey: YYIBAMLKEKEKTB-VKAVYKQESA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 372.4, ALogP 3.3, HBA 6, HBD 2, PSA 93.29, QED 0.37
Compound (SMILES): C/C(=N\Nc1nc(C)cc(O)n1)C1CC1
InChIKey: KMYMCJIUHIGRCC-NTUHNPAUSA-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 206.25, ALogP 1.69, HBA 5, HBD 2, PSA 70.4, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cccc2ccccc12)c1cccnc1
InChIKey: IAYHTOVGJJEMHL-XDHOZWIPSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 3, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(Cl)cc1
InChIKey: XVCGAQSERUNXEO-YDZHTSKRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.9, ALogP 5.02, HBA 5, HBD 1, PSA 59.28, QED 0.37
Compound (SMILES): COc1cc(/C=N/NC(=O)C2COc3ccccc3O2)ccc1O
InChIKey: PDARJWADCUZXJW-GIJQJNRQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.32, ALogP 1.69, HBA 6, HBD 2, PSA 89.38, QED 0.66
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1ccco1
InChIKey: WGZYMAVQZOPSBA-LUZURFALSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 30 mins by fluorimetric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 224.26, ALogP 3.73, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(C(=O)N/N=C/c2ccc(OC)cc2OC)cc1
InChIKey: YBNTWDBLEYOKEG-KGENOOAVSA-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 355.44, ALogP 3.31, HBA 5, HBD 1, PSA 63.16, QED 0.58
Compound (SMILES): COc1ccc(-c2nn(CCC(=O)O)cc2/C=N/NC(N)=S)cc1
InChIKey: WXJPYRRKVHGYPT-CAOOACKPSA-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 347.4, ALogP 1.2, HBA 6, HBD 3, PSA 114.76, QED 0.39
Compound (SMILES): CSc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: VSPYOMHNIGPCBZ-KGENOOAVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.93, ALogP 4.21, HBA 4, HBD 0, PSA 18.84, QED 0.59
Compound (SMILES): Oc1nc(N/N=C\c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: WKFVLJNBVDIFND-IUXPMGMMSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 308.3, ALogP 2.51, HBA 7, HBD 2, PSA 88.86, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)COc1ccccc1-c1ccccc1)c1ccccn1
InChIKey: VKABLMHTJPKPGN-XQNSMLJCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.4, ALogP 3.67, HBA 4, HBD 1, PSA 63.58, QED 0.55
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIKey: RIUBIFKBNUWIBI-BRJLIKDPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.38, ALogP 4.27, HBA 4, HBD 1, PSA 59.28, QED 0.54
Compound (SMILES): COc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc([N+](=O)[O-])c1O
InChIKey: JPSJCQBCSUGGGV-WLRTZDKTSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.32, ALogP 1.11, HBA 9, HBD 2, PSA 135.64, QED 0.37
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1Cn1nc(C)cc1C
InChIKey: NHQDMUTUHUESMQ-FSJBWODESA-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 441.33, ALogP 4.08, HBA 5, HBD 1, PSA 68.51, QED 0.46
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O)cc2O)nc(N2CCOCC2)n1
InChIKey: DDARIBBPPDSUHZ-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.36, ALogP 1.48, HBA 8, HBD 3, PSA 103.1, QED 0.58
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2cccs2)n1
InChIKey: QKACJDNNARJSON-IZZDOVSWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.28, ALogP 2, HBA 6, HBD 2, PSA 70.4, QED 0.63
Compound (SMILES): COc1cccc(-c2c(C(=O)N/N=C/c3ccco3)nnn2-c2nonc2N)c1
InChIKey: SLYDARSTWJLYBP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.35, ALogP 1.26, HBA 11, HBD 2, PSA 159.48, QED 0.36
Compound (SMILES): C(=N/N1CCOCC1)\c1cccs1
InChIKey: DXLHCIZOUWVKKS-CSKARUKUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 196.28, ALogP 1.41, HBA 4, HBD 0, PSA 24.83, QED 0.67
Compound (SMILES): COCc1c(C(=O)N/N=C\c2cccnc2)nnn1-c1nonc1N
InChIKey: NOUIKJRRMXDNQS-SOFYXZRVSA-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 343.31, ALogP -0.46, HBA 11, HBD 2, PSA 159.23, QED 0.45
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccc(OC(F)F)cc1
InChIKey: UIIYVRGCINEHEK-WKULSOCRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.43, ALogP 5.05, HBA 5, HBD 1, PSA 76.47, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2cccn2C)cn1
InChIKey: IYQCFMYJHAEKEY-DHDCSXOGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 242.28, ALogP 1.49, HBA 4, HBD 1, PSA 59.28, QED 0.65
Compound (SMILES): CNC(=S)N/N=C/c1cn(Cc2c(F)cccc2Cl)c2ccccc12
InChIKey: REYUXAOUEHKDBX-LSFURLLWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.87, ALogP 3.91, HBA 3, HBD 2, PSA 41.35, QED 0.41
Compound (SMILES): COc1cc(/C=N/Nc2nc(C)cc(C)n2)cc(OC)c1OC
InChIKey: DANCVZABDZEGOM-RQZCQDPDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.36, ALogP 2.57, HBA 7, HBD 1, PSA 77.86, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIKey: WCQYZBJTRVFALE-AWNIVKPZSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 311.71, ALogP 3.97, HBA 6, HBD 0, PSA 98.64, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)N/N=C/c2ccccn2)c1
InChIKey: FZVQYNNQHDIWNO-MHWRWJLKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.28, ALogP 2.15, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): Cn1c(SCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc21
InChIKey: NSKPVIWWYIXTDV-HOGMWEGNSA-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 395.44, ALogP 3.39, HBA 7, HBD 1, PSA 102.42, QED 0.29
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2c[nH]c3ccccc23)cs1
InChIKey: CZPKKFHCHZTGAZ-CAOOACKPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.36, ALogP 3.3, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)N/N=C\c1ccccn1
InChIKey: WQGDHQMLENMQDK-ZDLGFXPLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.33, ALogP 1.89, HBA 5, HBD 1, PSA 72.17, QED 0.59
Compound (SMILES): C/C(=N\N=C(/N)SC1CC(=O)N(c2ccccc2)C1=O)c1cccs1
InChIKey: PQOSJXZNDUUZQP-YBFXNURJSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.48, ALogP 2.85, HBA 6, HBD 1, PSA 88.12, QED 0.39
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/C1=Cc2ccccc2OC1
InChIKey: OGYYZPWGOHFENO-NJDFMEINSA-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 345.4, ALogP 2.48, HBA 5, HBD 2, PSA 89.02, QED 0.65
Compound (SMILES): NC(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: JCZQBHYCARTJSB-VGOFMYFVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 274.24, ALogP 1.86, HBA 5, HBD 2, PSA 123.76, QED 0.5
Compound (SMILES): Oc1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1O
InChIKey: BKMPLPYINULWHA-MHWRWJLKSA-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 324.41, ALogP 0.23, HBA 6, HBD 4, PSA 89.35, QED 0.27
Compound (SMILES): N#C/C(N)=C(C#N)\N=C\c1cccc(Cl)c1
InChIKey: BKMDREINDHMFQI-XVCWLYTKSA-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 tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 230.66, ALogP 1.98, HBA 4, HBD 1, PSA 85.96, QED 0.62
Compound (SMILES): COc1ccccc1CC1SC(N/N=C/c2ccco2)=NC1=O
InChIKey: JZGWNEGPTUVELP-LICLKQGHSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.38, ALogP 2.45, HBA 6, HBD 1, PSA 76.19, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/Nc1cccc(C(=O)O)c1
InChIKey: PQOZMMUSTZMNTC-UFFVCSGVSA-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 389.24, ALogP 4.63, HBA 5, HBD 2, PSA 79.51, QED 0.49
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(O)c(OC)c2)c2ccccc2n1
InChIKey: YKHGELXHBXRFIF-JVWAILMASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.49, ALogP 4.78, HBA 6, HBD 2, PSA 93.04, QED 0.32