lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/NC(=O)Cn2nnnc2N)o1
InChIKey: BENNNZWIYSFIIK-CNHKJKLMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.36, ALogP 1.19, HBA 10, HBD 2, PSA 167.36, QED 0.36
Compound (SMILES): C/C(=N\NC(=O)Cc1cccn1C)c1cccc2ccccc12
InChIKey: PRIMLAREJQXMDC-XSFVSMFZSA-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 305.38, ALogP 3.26, HBA 3, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): COC(=O)C1C(O)=C(/C=N/C2CCCCC2)C(=O)CC1(C)C
InChIKey: ILGMIVKIMKBMNE-VCHYOVAHSA-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 307.39, ALogP 2.99, HBA 5, HBD 1, PSA 75.96, QED 0.64
Compound (SMILES): C=CCn1/c(=N/C(=O)C2CC2)sc2cc(NC(C)=O)ccc21
InChIKey: WSDSCFYYVQNFLZ-VLGSPTGOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.4, ALogP 2.68, HBA 4, HBD 1, PSA 63.46, QED 0.88
Compound (SMILES): COc1cc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)ccc1O
InChIKey: ZDPBCSLGSZHFPA-BKUYFWCQSA-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 355.39, ALogP 1.6, HBA 5, HBD 3, PSA 100.02, QED 0.38
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccs1
InChIKey: OSOQERKALQZHBA-OBGWFSINSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.44, ALogP 4.51, HBA 5, HBD 1, PSA 58.89, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)c(OC)c1
InChIKey: QMQFSPRQVHBGIR-VCHYOVAHSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.33, ALogP 1.19, HBA 6, HBD 2, PSA 101.91, QED 0.49
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: IPGXCCOUKXJJBH-CVKSISIWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 440.46, ALogP 3.77, HBA 6, HBD 2, PSA 105.81, QED 0.32
Compound (SMILES): COc1nn(C(C)C(=O)N/N=C/c2ccc(O)cc2)cc1[N+](=O)[O-]
InChIKey: KVBDRXGQULEDPN-VIZOYTHASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 333.3, ALogP 1.22, HBA 8, HBD 2, PSA 131.88, QED 0.46
Compound (SMILES): COc1cc(C(=O)N/N=C\c2ccccc2)c([N+](=O)[O-])c(OC)c1OC
InChIKey: HSMFLSSFXLFZRA-ZDLGFXPLSA-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 359.34, ALogP 2.38, HBA 7, HBD 1, PSA 112.29, QED 0.46
Compound (SMILES): COc1ccc(/C(C)=N\NC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIKey: LGZPSQXRINTFHJ-ODLFYWEKSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.35, ALogP 2.59, HBA 6, HBD 1, PSA 78.38, QED 0.67
Compound (SMILES): NC(=O)N/N=C/c1ccccc1OCc1cccc2ccccc12
InChIKey: RRPXZVNDXLBUAW-CIAFOILYSA-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 319.36, ALogP 3.42, HBA 3, HBD 2, PSA 76.71, QED 0.56
Compound (SMILES): CN(C)c1ccc(/C=N/CCC2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIKey: BYYQXUOKLFCTPP-XIEYBQDHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.53, ALogP 5.09, HBA 3, HBD 0, PSA 24.83, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2c(O)oc3ccccc3c2=O)cc1
InChIKey: MMQHHRSUNUIACA-GIJQJNRQSA-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 344.35, ALogP 1.9, HBA 6, HBD 2, PSA 122.96, QED 0.7
Compound (SMILES): O=C(N/N=C\c1cccc(Cl)c1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIKey: DQXWDPYRUBCXJN-GXHLCREISA-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 452.65, ALogP 3.61, HBA 7, HBD 1, PSA 115.56, QED 0.35
Compound (SMILES): C#CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: CGXGAKBPJMRNNP-CYVLTUHYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.36, ALogP 3.09, HBA 6, HBD 1, PSA 94.52, QED 0.63
Compound (SMILES): CCOc1ccc2ccccc2c1/C=N/NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: REEVZRFKMJFRMA-ZCTHSVRISA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 465.55, ALogP 4.64, HBA 4, HBD 2, PSA 79.79, QED 0.28
Compound (SMILES): CN(C)/C=N/c1c(C#N)cnn1C
InChIKey: PVNLEIYBIWHQEQ-UXBLZVDNSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 177.21, ALogP 0.51, HBA 4, HBD 0, PSA 57.21, QED 0.49
Compound (SMILES): Cl.N#CCCN(/N=C/c1cccnc1)C1=NS(=O)(=O)c2ccccc21
InChIKey: HXUDFMAXHAWBKC-NNTHFVATSA-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 339.38, ALogP 1.78, HBA 6, HBD 0, PSA 98.78, QED 0.62
Compound (SMILES): Cn1c(=O)c(/C=N/c2ccccc2)c(O)c2ccccc21
InChIKey: AMTSMCVBMWLVRC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.31, ALogP 2.99, HBA 4, HBD 1, PSA 54.59, QED 0.73
Compound (SMILES): Cc1ccnn1CC(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: GRLBZVFSKMJVAS-VIZOYTHASA-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 286.29, ALogP 1.07, HBA 6, HBD 1, PSA 77.74, QED 0.67
Compound (SMILES): CC1(C)C2CC=C(/C=N/NC(=O)c3ccccc3Br)C1C2
InChIKey: ZBNCBCKCSOIFTM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.26, ALogP 4.16, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): CCC(CC)NC(=O)CO/N=C/c1ccccc1OC(F)F
InChIKey: CLEVMEYHVWRUNM-GIJQJNRQSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 314.33, ALogP 2.94, HBA 4, HBD 1, PSA 59.92, QED 0.56
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cc(C)[nH]n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GKONRWIZVYDHGN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.41, ALogP 3.01, HBA 8, HBD 2, PSA 148.81, QED 0.18
Compound (SMILES): CC1(C)OC(C)(C)C(/C=N/c2ccccc2)=C1O
InChIKey: XXKMNQNUPUQDHY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.32, ALogP 3.79, HBA 3, HBD 1, PSA 41.82, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)O/N=C/c2c(Cl)n(C)c3ccccc23)cc1
InChIKey: PWUPKAJWEMAISK-RGVLZGJSSA-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.78, ALogP 4.33, HBA 4, HBD 0, PSA 43.59, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3c(Cl)cnn3C)cc2)cc1
InChIKey: HEFJRHHOZHXLLO-SRZZPIQSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.89, ALogP 2.91, HBA 7, HBD 1, PSA 102.65, QED 0.37
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)NC1CCCCC1
InChIKey: UDHXMHHRNQDBDF-XNTDXEJSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 261.32, ALogP 2.36, HBA 3, HBD 3, PSA 73.72, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)N/N=C(\C)c2cccnc2)cc1
InChIKey: BDMDPJPKPTUILY-LDADJPATSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 283.33, ALogP 2.17, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/O[C@H](C)c2cn([C@@H]3COC[C@H]3O)nn2)cc1
InChIKey: ZFKAAIOLLAYGOI-OMAMCXKCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 575.67, ALogP 3.79, HBA 10, HBD 1, PSA 128.37, QED 0.24
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)N/N=C/c1c(Cl)cccc1Cl
InChIKey: YFTSRVCVNUNVEV-DNTJNYDQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.72, ALogP 5.03, HBA 3, HBD 1, PSA 41.46, QED 0.56
Compound (SMILES): CO/N=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1
InChIKey: CUQKXASGQGAZRR-MHWRWJLKSA-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 302.36, ALogP 4.03, HBA 5, HBD 0, PSA 64.73, QED 0.47
Compound (SMILES): Cc1nnc(SCC(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2)s1
InChIKey: CGILZBXEWKCAQH-SYZQJQIISA-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 377.28, ALogP 3.1, HBA 7, HBD 2, PSA 87.47, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)c1cc(C)nc2ccccc12)c1ccco1
InChIKey: YJXQLFFTUCFNSE-XDHOZWIPSA-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 293.33, ALogP 3.29, HBA 4, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): CCC/C=N/NC(=O)CCCCC(=O)N/N=C/CCC
InChIKey: ODRRZAZZZLWJOV-JOBJLJCHSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.39, ALogP 2.35, HBA 4, HBD 2, PSA 82.92, QED 0.35
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(C)oc2C)ccc1O
InChIKey: LPHDMURBZINVQQ-LZYBPNLTSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.3, ALogP 2.37, HBA 5, HBD 2, PSA 84.06, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Cl
InChIKey: ADIURRHXTGXUQR-XQNSMLJCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.96, ALogP 2.83, HBA 5, HBD 1, PSA 88.07, QED 0.52
Compound (SMILES): O=C(/C=N/O)Nc1ccc(F)cc1
InChIKey: DXSBFTGUEOWLSD-BJMVGYQFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 182.15, ALogP 1.22, HBA 3, HBD 2, PSA 61.69, QED 0.41
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2(O)c3ccccc3-c3ccccc32)o1
InChIKey: VUAWESSAODXOEF-CIAFOILYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 332.36, ALogP 2.95, HBA 4, HBD 2, PSA 74.83, QED 0.57
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1
InChIKey: RNQZRJGCTGSZGV-LVZFUZTISA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.45, ALogP 3.72, HBA 6, HBD 1, PSA 81.01, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)COc1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIKey: RXSLRXJDUVCDFT-XNTDXEJSSA-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 293.32, ALogP 2.51, HBA 5, HBD 1, PSA 93.83, QED 0.51
Compound (SMILES): c1ccc(N/N=C2\CCCc3ccccc32)nc1
InChIKey: FWOOAGGSUSFCIL-SAPNQHFASA-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 237.31, ALogP 3.23, HBA 3, HBD 1, PSA 37.28, QED 0.81
Compound (SMILES): O=C(CCC(=O)NC1CCCCC1)N/N=C/c1ccncc1
InChIKey: LWNWUDDTGVXDCV-LDADJPATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.38, ALogP 1.76, HBA 4, HBD 2, PSA 83.45, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)OC(C)(C)C
InChIKey: LTOCPHPUJIDJNN-VCHYOVAHSA-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 334.81, ALogP 3.69, HBA 5, HBD 1, PSA 68.51, QED 0.69
Compound (SMILES): COc1cc(/C=N/N=C(/N)c2nonc2N)cc(Br)c1OCc1ccccc1C
InChIKey: SRUOOXMQYNVKRL-NUGSKGIGSA-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 459.3, ALogP 3.05, HBA 8, HBD 2, PSA 134.14, QED 0.32
Compound (SMILES): Cn1c(Cl)c(/C=N/OC(=O)c2cccc(Cl)c2)c2ccccc21
InChIKey: ORKYITWDIBNNKL-KEBDBYFISA-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 347.2, ALogP 4.68, HBA 4, HBD 0, PSA 43.59, QED 0.39
Compound (SMILES): O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccccc1Cl
InChIKey: YCDJZFTWHDSLKP-WOJGMQOQSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 321.81, ALogP 2.63, HBA 3, HBD 2, PSA 70.56, QED 0.5
Compound (SMILES): COc1ccc(Cc2nnc(N/N=C/c3ccc(C)o3)nc2O)cc1
InChIKey: LQUBICSZNXOIRN-VCHYOVAHSA-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 339.36, ALogP 2.52, HBA 8, HBD 2, PSA 105.66, QED 0.52
Compound (SMILES): CC(/C=N/N1CCN(c2ccc(C)cc2)CC1)=C\c1ccccc1
InChIKey: RHRBXTOQVQIRPX-PNLNHYMSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.45, ALogP 4.21, HBA 3, HBD 0, PSA 18.84, QED 0.79
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccc2c(c1)OCO2
InChIKey: SQFUBVKQQKKJFV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.35, ALogP 2.28, HBA 5, HBD 2, PSA 89.02, QED 0.62
Compound (SMILES): COCCN1C(=O)C(CC(=O)Nc2ccccc2)S/C1=N\c1ccc(OC)cc1
InChIKey: IKSMWIQAKNRAOE-LNVKXUELSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.5, ALogP 3.3, HBA 6, HBD 1, PSA 80.23, QED 0.72
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)N/N=C/c1cccs1
InChIKey: MNUFHOQBBCGCAH-LZYBPNLTSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.75, ALogP 3.23, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Cc1ccc(/C=N/c2sc3c(c2C#N)CCC3)s1
InChIKey: ZRPHFROSTQNOPF-LZYBPNLTSA-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 272.4, ALogP 4.23, HBA 4, HBD 0, PSA 36.15, QED 0.75
Compound (SMILES): CC(C)CCNC(=O)CO/N=C/c1ccccc1OC(F)F
InChIKey: XHVUMCKINVGVEY-DJKKODMXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.33, ALogP 2.8, HBA 4, HBD 1, PSA 59.92, QED 0.56
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: QWRAMKVPNGCSJQ-CIAFOILYSA-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 402.45, ALogP 3.03, HBA 6, HBD 1, PSA 87.79, QED 0.66
Compound (SMILES): C/C(=N/OCO/N=C(\C)c1ccccc1)c1ccccc1
InChIKey: PPLAOTVRDZHHLS-KPNKYRRCSA-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 282.34, ALogP 3.83, HBA 4, HBD 0, PSA 43.18, QED 0.35
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIKey: URUZKICNQGUEFN-SRZZPIQSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.26, ALogP 4.22, HBA 6, HBD 1, PSA 103.06, QED 0.28
Compound (SMILES): CCOc1ccc(NC(=O)CC/N=c2/c(N3CCCC3)c(O)c2=O)cc1
InChIKey: DQJKXRVANULHON-SILNSSARSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.41, ALogP 1.56, HBA 6, HBD 2, PSA 91.23, QED 0.78
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C)s3)n2-c2ccccc2)cc1
InChIKey: ZHBIOIQOWZPISA-ZVHZXABRSA-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 447.59, ALogP 4.86, HBA 7, HBD 1, PSA 72.17, QED 0.25
Compound (SMILES): Cc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)o1
InChIKey: DWMORQHOIFCQIE-LZYBPNLTSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 255.28, ALogP 2.12, HBA 5, HBD 0, PSA 71.29, QED 0.77
Compound (SMILES): C/C(=N/OCC(=O)Nc1ccc(C)cc1C)c1cccs1
InChIKey: RJQJUIVHZLZHMC-AQTBWJFISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.4, ALogP 3.74, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc1
InChIKey: UOPICHLYHLTQDX-KGENOOAVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.46, ALogP 1.1, HBA 5, HBD 2, PSA 83.03, QED 0.33
Compound (SMILES): CCO/N=C(/C)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O
InChIKey: MXOMUMOMHJRQRL-MOSHPQCFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.41, ALogP 3.6, HBA 5, HBD 1, PSA 63.82, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)c(OC)c1
InChIKey: YACNRIFRYAZIOV-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 463.53, ALogP 3.91, HBA 7, HBD 3, PSA 105.76, QED 0.41
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2ccncc2)cc1
InChIKey: WAPVBNMWZLBBNI-LICLKQGHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.3, ALogP 1.92, HBA 4, HBD 1, PSA 63.58, QED 0.67
Compound (SMILES): COc1ccccc1/C=N/C(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIKey: JRMVBSAREKNUEF-VCHYOVAHSA-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 330.34, ALogP 2.12, HBA 6, HBD 2, PSA 105.19, QED 0.46
Compound (SMILES): O=C(O)CCN1/C(=C/C=N/c2ccccc2)Oc2ccccc21
InChIKey: GRMYUDFDCFVVJZ-RROMDLFZSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.34, ALogP 3.6, HBA 4, HBD 1, PSA 62.13, QED 0.86
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1OC
InChIKey: GQMXPBXJUDHGGP-MZJWZYIUSA-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 476.92, ALogP 5.35, HBA 7, HBD 2, PSA 97.97, QED 0.26
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccco1
InChIKey: LCISRSDCGKLTOE-NTUHNPAUSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 69170 nM (pChEMBL 4.159999847412109)
Descriptors: MW 262.27, ALogP 0.63, HBA 5, HBD 2, PSA 96.06, QED 0.6
Compound (SMILES): CSc1nncn1/N=C/c1ccccc1F
InChIKey: OIVWVEHRZIAINN-AWNIVKPZSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 236.28, ALogP 2.02, HBA 5, HBD 0, PSA 43.07, QED 0.6
Compound (SMILES): C/C(=N\Nc1nnc(Cl)c2ccccc12)c1cccnc1
InChIKey: NTYDXVMONNGYDK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.75, ALogP 3.51, HBA 5, HBD 1, PSA 63.06, QED 0.59
Compound (SMILES): Cc1c(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: BIKSSCIMZPXPMW-ZVHZXABRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.86, ALogP 5.15, HBA 5, HBD 0, PSA 52.43, QED 0.45
Compound (SMILES): COc1cccc(/C=N/n2cnc3cc(C)c(C)cc32)c1OC
InChIKey: YNXFQZZIHUBKIZ-KEBDBYFISA-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 309.37, ALogP 3.55, HBA 5, HBD 0, PSA 48.64, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=N\c1cccc(C(N)=O)c1
InChIKey: PEQMQASAJIFCKJ-FVDSYPCUSA-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 458.47, ALogP 3.22, HBA 7, HBD 3, PSA 140.04, QED 0.41
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1ccc(O)cc1
InChIKey: ZJPAYPSPNHWGLS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.24, ALogP 3.02, HBA 4, HBD 3, PSA 90.79, QED 0.52
Compound (SMILES): Cc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1
InChIKey: UGGKCIDKXJHTRS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.81, ALogP 5.09, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCOC(=O)C(/C=N/CC(=O)O)=C(\O)OCC
InChIKey: ZWSOAGVZRVIIKX-SWTGVTSMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 245.23, ALogP 0.51, HBA 6, HBD 2, PSA 105.42, QED 0.29
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1
InChIKey: ZAGYRXCHJNKGDS-YBFXNURJSA-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 323.35, ALogP 2.64, HBA 6, HBD 2, PSA 87.71, QED 0.57
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: HPVWFYVLNFZIPA-ZHBAQDKBSA-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 392.5, ALogP 2.63, HBA 5, HBD 1, PSA 57.17, QED 0.55
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C\c1cccc(Cl)c1
InChIKey: LOXPFEJHTVKAIQ-PXNMLYILSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.75, ALogP 1.69, HBA 4, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: DZNMYFOZSTUCPV-UFFVCSGVSA-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 364.23, ALogP 4.11, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=N/NC(=O)[C@H]3C[C@@H]3c3ccccc3)cc2c1
InChIKey: WBABBODUVSMYOZ-ZRNXJCNUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.85, ALogP 4.45, HBA 3, HBD 1, PSA 54.35, QED 0.42
Compound (SMILES): O=C(COC(=O)c1cnccn1)/N=c1\sccn1Cc1ccccc1Cl
InChIKey: GQWVWRRJZSRGAP-FXBPSFAMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.84, ALogP 2.33, HBA 7, HBD 0, PSA 86.44, QED 0.63
Compound (SMILES): COc1ccccc1/C=N/NS(=O)(=O)c1ccccc1
InChIKey: NWEDWKGLPDLJII-RVDMUPIBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.34, ALogP 2.01, HBA 4, HBD 1, PSA 67.76, QED 0.68
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)o1
InChIKey: VLWYTXKYVPKTBI-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 285.33, ALogP 2.41, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): CNC(=O)C1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccccc2)S1
InChIKey: CNYRTTRWZBTMOP-LNVKXUELSA-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 381.5, ALogP 3.39, HBA 4, HBD 1, PSA 61.77, QED 0.83
Compound (SMILES): Cc1nn(C)cc1/C=N/NC(=O)Cn1cncn1
InChIKey: HOTLAGCFDIVUSM-KGVSQERTSA-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 247.26, ALogP -0.53, HBA 7, HBD 1, PSA 89.99, QED 0.58
Compound (SMILES): O=C(O/N=C1\C(=O)N(c2ccccc2)c2ccccc21)C1CC1
InChIKey: KQJYRGUCGGJASS-MNDPQUGUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.32, ALogP 3.02, HBA 4, HBD 0, PSA 58.97, QED 0.65
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIKey: PFHUNSHZYULGJL-NUGSKGIGSA-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 422.7, ALogP 4.36, HBA 5, HBD 1, PSA 72.17, QED 0.49
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C(\C)CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: MVMHOWNCZQUQOZ-SZXQPVLSSA-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 479.6, ALogP 4.32, HBA 5, HBD 1, PSA 88.07, QED 0.35
Compound (SMILES): O/N=C/c1ccc(OCC(O)COc2ccc(/C=N/O)cc2)cc1
InChIKey: OOANQIVEPJLZLF-VNIJRHKQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.34, ALogP 2.12, HBA 7, HBD 3, PSA 103.87, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2
InChIKey: NPWNJBYIYDACEO-VJSUNBITSA-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 290.32, ALogP 2.94, HBA 5, HBD 1, PSA 69.15, QED 0.69
Compound (SMILES): C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1
InChIKey: ZPUPGQSMGFZRIV-KNTRCKAVSA-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 407.52, ALogP 2.07, HBA 4, HBD 0, PSA 87.12, QED 0.57