lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3c(=O)[nH]c4ccsc4c3=O)CC2C)c1
InChIKey: MLOIIRSJSRVCOR-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.49, ALogP 1.8, HBA 6, HBD 1, PSA 78.41, QED 0.73
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCc1ccc2c(c1)OCO2
InChIKey: JFVJOKJRSFPXKS-UHFFFAOYSA-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 395.42, ALogP 2.8, HBA 9, HBD 1, PSA 100.39, QED 0.64
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(OC)c2ncccc12
InChIKey: HTLGDQYGZISUMN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.38, ALogP 2.32, HBA 4, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): Cc1ccc(C(O)(c2ccc(C)c(C)c2)C2CN3CCC2CC3)cc1C.Cl
InChIKey: NILSVZVQTWTKOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 349.52, ALogP 4.5, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cc1nc(CNS(=O)(=O)c2cccnc2)cs1
InChIKey: WJTQWHPDQYHAKA-UHFFFAOYSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 269.35, ALogP 1.33, HBA 5, HBD 1, PSA 71.95, QED 0.91
Compound (SMILES): CCCCCCNc1c(C(=O)OCC)c(O)nc2ccccc12
InChIKey: UHGNOPKYKHJPRV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.4, ALogP 4.11, HBA 5, HBD 2, PSA 71.45, QED 0.57
Compound (SMILES): Cc1ccccc1-n1c(=O)cc(NCc2ccc3c(c2)OCO3)[nH]c1=O
InChIKey: FJQDOKIZVVBMDL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.36, ALogP 2.18, HBA 6, HBD 2, PSA 85.35, QED 0.75
Compound (SMILES): COc1ccc(-c2coc3c(C)c4oc(=O)c(CCC(=O)O)c(C)c4cc23)cc1
InChIKey: SHLLZCKYJGBICK-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 392.41, ALogP 4.85, HBA 5, HBD 1, PSA 89.88, QED 0.49
Compound (SMILES): COc1ccc(-n2nnnc2SC(C)C(N)=O)cc1
InChIKey: ICPBTTJKZDVILL-UHFFFAOYSA-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 279.33, ALogP 0.64, HBA 7, HBD 1, PSA 95.92, QED 0.81
Compound (SMILES): COc1ccc(C(C)N=C(S)NCc2ccc(F)cc2)cc1
InChIKey: DTTLWOVQNSOJRL-UHFFFAOYSA-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 318.42, ALogP 3.97, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)ccc1C
InChIKey: DMORCFFFNFIMLL-UHFFFAOYSA-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 478.54, ALogP 3.31, HBA 6, HBD 1, PSA 109.85, QED 0.39
Compound (SMILES): Cc1nnc(N(C)C(=O)c2ccncc2)s1
InChIKey: UPHDADLJKGJPNS-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 234.28, ALogP 1.52, HBA 5, HBD 0, PSA 58.98, QED 0.79
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1cccc(F)c1
InChIKey: NGTYTXCQYVNIKK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.28, ALogP 1.58, HBA 4, HBD 2, PSA 94.91, QED 0.86
Compound (SMILES): COC(=O)c1ccc(N=C2N=C(Nc3ccc(C(=O)OC)cc3)c3ccccc32)cc1
InChIKey: HOLYNKVHZHDWMG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.43, ALogP 4.21, HBA 6, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): CCOC(=O)Cc1cc(O)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: WZYCFWGMQZPYAW-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 331.76, ALogP 2.86, HBA 6, HBD 1, PSA 76.72, QED 0.74
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)N1CCOCC1
InChIKey: OYGMRCOIBKIZKE-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.42, ALogP 2.13, HBA 8, HBD 0, PSA 86.53, QED 0.61
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)ccc1O
InChIKey: FNWGZLSTQXDWAB-UHFFFAOYSA-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 363.4, ALogP 1.43, HBA 6, HBD 3, PSA 107.97, QED 0.76
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCCCC1
InChIKey: TWUWEJUIZCFOJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.34, ALogP 2, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(Cl)cc3)c(C)nc21
InChIKey: WXZAGXWTWZPEEA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.93, ALogP 4.34, HBA 7, HBD 0, PSA 74.83, QED 0.36
Compound (SMILES): C/C(=C/C(=O)O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: FBVLUUMNQUGJMJ-ALCCZGGFSA-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 273.21, ALogP 2.67, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CC1CN(Cc2cc(=O)oc3cc(O)ccc23)CC(C)O1
InChIKey: WEQLMQPMEKVDJT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.33, ALogP 2.11, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): CC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIKey: KYPFCACRAYOTQL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.49, ALogP 3.44, HBA 9, HBD 2, PSA 132.01, QED 0.3
Compound (SMILES): Fc1ccc(CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: FOUDUEZPNRBTAG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.33, ALogP 4.17, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CCNCc1cc(OCC)c(OCC(=O)NCCc2ccccc2)cc1Cl.Cl
InChIKey: PWACEZMJAVYWAV-UHFFFAOYSA-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 390.91, ALogP 3.59, HBA 4, HBD 2, PSA 59.59, QED 0.62
Compound (SMILES): Br.COc1cccc(Nc2nc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)cs2)c1
InChIKey: KCAYSANQRCVCMG-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.49, ALogP 5.36, HBA 6, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccc(F)cc2)cc1
InChIKey: IUSVXDMKTLXCLM-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.39, ALogP 4.65, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): COc1ccc2c3ncn(Cc4ccccn4)c(O)c-3nc2c1
InChIKey: NZTNQFXKRJASEH-UHFFFAOYSA-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 306.33, ALogP 2.69, HBA 6, HBD 1, PSA 73.06, QED 0.63
Compound (SMILES): COc1cc(NC(=O)CN2CCN(c3ccccc3O)CC2)c(C)cc1[N+](=O)[O-]
InChIKey: SRSXBKZJHZGYIJ-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 400.44, ALogP 2.38, HBA 7, HBD 2, PSA 108.18, QED 0.57
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cc(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)ccc2C)c1
InChIKey: HXHLOTZJJVFSTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 510.57, ALogP 3.69, HBA 7, HBD 2, PSA 120.03, QED 0.44
Compound (SMILES): O=c1[nH]c2nc(SCc3cccc(Cl)c3)ncc2c(=O)n1-c1ccccc1
InChIKey: RZFHJAWCCGKNOG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.86, ALogP 3.41, HBA 6, HBD 1, PSA 80.64, QED 0.42
Compound (SMILES): CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: TYXBQYMKFYWBBB-MOSHPQCFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.5, ALogP 2.87, HBA 5, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): Cl.c1ccc(C(c2ccccc2)N2CCN(Cc3nnnn3C3CCCC3)CC2)cc1
InChIKey: XAGLBLKJRPBAOS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.55, ALogP 3.7, HBA 6, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)cc1
InChIKey: UDCFHAMJACRKSH-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 390.47, ALogP 4.24, HBA 5, HBD 1, PSA 74.66, QED 0.72
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3c2=O)cc1Cl
InChIKey: AOJBMXJNBHESCG-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 552.97, ALogP 3.44, HBA 9, HBD 2, PSA 130.01, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1
InChIKey: VICOOPXYHIKIRC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 445.93, ALogP 1.28, HBA 6, HBD 0, PSA 96.46, QED 0.69
Compound (SMILES): N#CC1=C(SCC(=O)c2ccccc2)N=C2CCCC(O)=C2C1c1ccco1
InChIKey: LBLASODEDMNYIL-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 390.46, ALogP 5.17, HBA 6, HBD 1, PSA 86.59, QED 0.71
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccco2)C1
InChIKey: HKZQPMNEFHYXNV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 251.28, ALogP 1.69, HBA 4, HBD 0, PSA 59.75, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)CSC(C)c2nc(O)c3ccccc3n2)cc1
InChIKey: YYMADHKVZGGVTJ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.45, ALogP 4.08, HBA 5, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): COC(=O)c1nc2ccc(C)cn2c1F
InChIKey: GSOBPWUJJXHTJM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 208.19, ALogP 1.57, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): CCN(CC)CCCNc1oc(-c2ccc(OC)c(OC)c2)nc1C#N
InChIKey: AGJQAMBPGHFQIE-UHFFFAOYSA-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 358.44, ALogP 3.37, HBA 7, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): Fc1ccc2nc(N3CCOCC3)sc2c1
InChIKey: HUXIZXQBQDYEBH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 238.29, ALogP 2.27, HBA 4, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1)NC1CCCCC1
InChIKey: HYXXJWRCXZDLFY-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 433.53, ALogP 2.04, HBA 5, HBD 2, PSA 108.72, QED 0.63
Compound (SMILES): O=C(NC1=NCCS1)NC12CC3CC(CC(C3)C1)C2
InChIKey: VIFQTFALNSSUCB-UHFFFAOYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 279.41, ALogP 2.36, HBA 3, HBD 2, PSA 53.49, QED 0.77
Compound (SMILES): COc1ccc(C(=O)COC(=O)CCn2nnc(-c3cccc(O)c3OC)n2)cc1
InChIKey: KTJFDOFXTRDAQB-UHFFFAOYSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.4, ALogP 1.88, HBA 10, HBD 1, PSA 125.66, QED 0.41
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2ccc(Cl)cc2)C(C(=O)OC)=C1
InChIKey: YIXFNDKDMFPVQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.81, ALogP 2.5, HBA 6, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): O=C1NCCN1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: DQBDDUAIBWTFOX-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.32, ALogP -0.1, HBA 5, HBD 2, PSA 121.65, QED 0.56
Compound (SMILES): Cc1cc(CC(C)C)n(-c2nc3ccccc3c(=O)n2OCC(N)=O)n1
InChIKey: DQYAOMHQRZLZTB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.4, ALogP 1, HBA 7, HBD 1, PSA 105.03, QED 0.71
Compound (SMILES): Cn1nnc2cc(C(=O)Nc3ccccc3F)ccc21
InChIKey: SWBBVNPCLFBCHS-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.27, ALogP 2.36, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): COc1cc(NC(=O)CN(C)Cc2ccc(OC(F)F)cc2)c(C)cc1[N+](=O)[O-]
InChIKey: LTXYUHYMXSNDEQ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.39, ALogP 3.58, HBA 6, HBD 1, PSA 93.94, QED 0.5
Compound (SMILES): O=C1c2ccccc2NC(c2cccc(Cl)c2)N1N=C1CCCCCC1
InChIKey: QBZYJWSXYGCSGW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.88, ALogP 5.62, HBA 3, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIKey: SGWRWXOGFFMWDH-UHFFFAOYSA-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 436.47, ALogP 2.75, HBA 6, HBD 2, PSA 113.77, QED 0.51
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1C[S+]([O-])CC(=O)N1CCC2(CC1)OCCO2
InChIKey: KTIMWLMXAUFRCD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.48, ALogP 2.4, HBA 6, HBD 0, PSA 87.86, QED 0.69
Compound (SMILES): COc1ccc(CCN(C)C/C=C/c2ccccc2[N+](=O)[O-])cc1OC
InChIKey: NGGVSRYVZQZRCT-SOFGYWHQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.42, ALogP 3.8, HBA 5, HBD 0, PSA 64.84, QED 0.51
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21
InChIKey: SCCLUNOYROUVTQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.37, ALogP 2.2, HBA 5, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): Cc1ccc(CNC(=O)CSCc2cccc(F)c2)cc1
InChIKey: RICQEPPPXGZDJF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.4, ALogP 3.68, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CCCn1nc(C(=O)OCC(=O)c2ccccc2)c2ccccc2c1=O
InChIKey: DDACHWHTSGWPJM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.37, ALogP 2.85, HBA 6, HBD 0, PSA 78.26, QED 0.5
Compound (SMILES): CCCCCCNCc1c(F)cccc1Cl
InChIKey: IAUFVOKMWCLFLH-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 243.75, ALogP 4.15, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC(C)c1ccc(NC(S)=NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UQSMUOGDKXYLDZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.56, ALogP 5.17, HBA 2, HBD 2, PSA 27.63, QED 0.43
Compound (SMILES): O=C(NCc1ccccc1)C1CCCN(C(=O)Nc2ccccc2)C1
InChIKey: POGPVWJPFYVEDE-UHFFFAOYSA-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 337.42, ALogP 3.25, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(Cc3c(F)cccc3Cl)cnc21
InChIKey: PHRLSOQGWPKEFN-UHFFFAOYSA-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 334.78, ALogP 3.19, HBA 5, HBD 0, PSA 52.71, QED 0.72
Compound (SMILES): Cc1c(CC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2cc3c(cc12)CCC(C)(C)O3
InChIKey: BBLOMGSLMFRRBI-IBGZPJMESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.46, ALogP 2.97, HBA 5, HBD 2, PSA 105.84, QED 0.75
Compound (SMILES): Cc1ccc(OCCNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1C
InChIKey: XHALSEBNFJVDSC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.42, ALogP 0.25, HBA 8, HBD 1, PSA 100.15, QED 0.61
Compound (SMILES): Cc1cccc(CC2SC(N3CCN(c4ccccc4)CC3)=NC2=O)c1
InChIKey: CRSBBIJJTHNMCD-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.5, ALogP 3.36, HBA 4, HBD 0, PSA 35.91, QED 0.84
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1nnc(C2CC2)s1
InChIKey: BVAPHKYHBYRPSS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.37, ALogP 3.08, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1nc(=O)c(-c2ccccc2)c(C)n1Cc1ccccc1
InChIKey: IWWDJFYCPQVMDZ-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 290.37, ALogP 3.58, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cccc(CSC2=NCCN2S(=O)(=O)c2ccccc2)c1
InChIKey: LTQXXOVZDCILMR-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.45, ALogP 2.89, HBA 6, HBD 0, PSA 92.88, QED 0.59
Compound (SMILES): O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1ccco1
InChIKey: VRUYSTBKLVDWHE-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.28, ALogP 2.93, HBA 4, HBD 1, PSA 70.75, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c(C)c1
InChIKey: UGUIUZJTPVDBGK-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.46, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCOC(=O)/C=C/C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: IAIQVESVEHEGDS-BUHFOSPRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.4, ALogP 2.55, HBA 5, HBD 1, PSA 81.7, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1
InChIKey: WSIIWLANWZDKAO-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.74, ALogP 2.13, HBA 4, HBD 2, PSA 85.08, QED 0.9
Compound (SMILES): COc1cc(NC(=O)Nc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: ZWPWZUAWVZZXKQ-UHFFFAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 346.34, ALogP 3.09, HBA 6, HBD 2, PSA 87.28, QED 0.87
Compound (SMILES): COc1ccc(OC2C(=O)N(Cc3ccc(F)cc3)C2c2ccc(OC)c(OC)c2)cc1
InChIKey: RHXYUJQZKIAQJZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.47, ALogP 4.38, HBA 5, HBD 0, PSA 57.23, QED 0.49
Compound (SMILES): COc1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1
InChIKey: HFHSDHIJILVTDT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.38, ALogP 3.86, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1
InChIKey: VUHYPYPKZNBIOT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.46, ALogP 2.89, HBA 8, HBD 0, PSA 78.49, QED 0.38
Compound (SMILES): CCCC(=O)c1ccc(N2CCC(C)CC2)c(F)c1
InChIKey: NGFBIHLBJISPER-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 263.36, ALogP 4.04, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)o1
InChIKey: XMIPBJLYMNJTHU-SVBPBHIXSA-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 715.89, ALogP 6.59, HBA 11, HBD 2, PSA 171.42, QED 0.2
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)SC(c3ccccc3)C2[N+](=O)[O-])c1
InChIKey: DWDZUKHJSOSLGF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 367.43, ALogP 3.61, HBA 6, HBD 1, PSA 102.18, QED 0.65
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1
InChIKey: GDKQIWUTAZIASG-UHFFFAOYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 305.16, ALogP 4, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(C)o1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIKey: YWEALAGROXAJGH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.61, ALogP 4.47, HBA 7, HBD 1, PSA 93.26, QED 0.38
Compound (SMILES): COc1cc(C(=O)Nc2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1OC
InChIKey: QDRINKICCIYFRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.36, ALogP 2.93, HBA 6, HBD 1, PSA 93.94, QED 0.64
Compound (SMILES): Cn1c(SCC(=O)NC2CC2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1
InChIKey: GMCWGHHURUXNIZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 425.49, ALogP 3.24, HBA 6, HBD 2, PSA 88.91, QED 0.57
Compound (SMILES): Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)n1
InChIKey: WQIRWIRPXCXBQI-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.41, ALogP 1.47, HBA 7, HBD 1, PSA 90.5, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(S(=O)(=O)NC2CCN(C(=O)OCC)CC2)cn1C
InChIKey: SDSJEEZAZGZOPU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.46, ALogP 1.1, HBA 7, HBD 1, PSA 106.94, QED 0.73
Compound (SMILES): CC(C)c1ccc(OCC(=O)NN2C(=O)c3ccccc3C2=O)c(Br)c1
InChIKey: WPIDFTXHPXSYQP-UHFFFAOYSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 417.26, ALogP 3.28, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2ccc(O)cc2)C1=O
InChIKey: GMZVKNOHFAPDBM-GZTJUZNOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.8, ALogP 3.92, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): CC1CCCN(c2ccc(C(=O)N3CCC4(CC3)OCCO4)cc2[N+](=O)[O-])C1
InChIKey: RDVFFUFBLCLHDB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.45, ALogP 2.81, HBA 6, HBD 0, PSA 85.15, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)NCC(=O)O)CC2)C(C)C)cc1
InChIKey: VPQUDVLMVQVANX-SFHVURJKSA-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 439.53, ALogP 0.74, HBA 5, HBD 3, PSA 132.88, QED 0.55
Compound (SMILES): Cc1csc(Nc2ccccc2)n1
InChIKey: NTVCLKICUVTCND-UHFFFAOYSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 190.27, ALogP 3.2, HBA 3, HBD 1, PSA 24.92, QED 0.79