lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4cccs4)nn32)cc1OC
InChIKey: FHDDMBDVDYCNFN-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 474.55, ALogP 4.35, HBA 9, HBD 2, PSA 103.19, QED 0.43
Compound (SMILES): Nc1c(O)cccc1C(=O)C[C@@H](N)C(=O)O
InChIKey: VCKPUUFAIGNJHC-ZCFIWIBFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.22, ALogP -0.04, HBA 5, HBD 4, PSA 126.64, QED 0.32
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: OZWSCAUCYCLHLK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.31, ALogP 3.46, HBA 4, HBD 1, PSA 65.79, QED 0.82
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: HCDZATWQVSINID-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 361.42, ALogP 1.99, HBA 6, HBD 1, PSA 82.33, QED 0.77
Compound (SMILES): Nc1cccc(C(=O)Nc2ccc(N)cc2Cl)c1
InChIKey: YKQYKPHEYABXIM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.71, ALogP 2.76, HBA 3, HBD 3, PSA 81.14, QED 0.73
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(O)cc23)CC1
InChIKey: WKNFADCGOAHBPG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.31, ALogP 2.68, HBA 2, HBD 2, PSA 39.26, QED 0.79
Compound (SMILES): CCn1c(SCC(=O)N2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LMRRVJKYHCDKNH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.49, ALogP 0.95, HBA 8, HBD 0, PSA 82.13, QED 0.74
Compound (SMILES): CC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(C)N2
InChIKey: UAPDELYIMLZCAF-UHFFFAOYSA-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 303.75, ALogP 2.81, HBA 5, HBD 2, PSA 71.84, QED 0.89
Compound (SMILES): CC(C)=NOCc1cccc(-c2cc(-c3ccccc3)no2)c1
InChIKey: DIROYVYHKDBHOT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.37, ALogP 4.92, HBA 4, HBD 0, PSA 47.62, QED 0.5
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DDKTYVHXEFXZGT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.48, ALogP 2.47, HBA 6, HBD 0, PSA 71.97, QED 0.66
Compound (SMILES): CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)nc12
InChIKey: NOVZZESCADUCJD-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.58, ALogP 4.7, HBA 6, HBD 1, PSA 88.6, QED 0.43
Compound (SMILES): COc1ccc(CCNc2nc(C)cc(C)n2)cc1OC.Cl
InChIKey: VVKZNVYYTQXKFA-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 287.36, ALogP 2.77, HBA 5, HBD 1, PSA 56.27, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1ccccc1
InChIKey: FIUJJLVCDCAELT-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 388.42, ALogP 3.36, HBA 3, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): CC(C)C1N=C2c3ccccc3N=C(SCC#N)N2C1=O
InChIKey: COHYMRLCKRCOHK-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.37, ALogP 2.56, HBA 5, HBD 0, PSA 68.82, QED 0.84
Compound (SMILES): CCCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3ccc(C)cc3)CC2)s1
InChIKey: WNNKKAXMFUTKFM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.59, ALogP 2.74, HBA 7, HBD 1, PSA 87.66, QED 0.61
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2cccc(Cl)c2Cl)NC(=O)N1CCCCCC(=O)O
InChIKey: DTQRNJPXJUUUTE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 505.4, ALogP 5.72, HBA 4, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): CCn1c(=O)n(CC(=O)NC2CCCC(C)C2C)c(=O)c2ccccc21
InChIKey: JIOIPFWJCUUZEU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 357.45, ALogP 2.12, HBA 5, HBD 1, PSA 73.1, QED 0.91
Compound (SMILES): Cc1ccc(Nc2[nH]nc(C)c2[N+](=O)[O-])cc1C
InChIKey: KGOLWXKQFBCTLE-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 246.27, ALogP 2.99, HBA 4, HBD 2, PSA 83.85, QED 0.64
Compound (SMILES): N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIKey: INOFLMNTNXKLHS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 477.93, ALogP 3.06, HBA 8, HBD 1, PSA 110.18, QED 0.4
Compound (SMILES): O=C1NC(=S)NC(=O)C12C(c1ccc(F)cc1)N=C(S)NC2c1ccc(F)cc1
InChIKey: UDWDDKIXDYGXST-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.48, ALogP 2.15, HBA 5, HBD 4, PSA 82.59, QED 0.33
Compound (SMILES): CC1=C(C(=O)NCc2ccccc2)C(c2cccs2)NC(S)=N1
InChIKey: OTBKUZGIJRQXGG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.48, ALogP 3.27, HBA 4, HBD 3, PSA 53.49, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc3cccnc23)cc1
InChIKey: FGIJPZDUXLSZJI-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 293.33, ALogP 3.89, HBA 3, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): Cc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1
InChIKey: POCINPNNLOIUKL-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 402.51, ALogP 2.92, HBA 8, HBD 0, PSA 77.55, QED 0.51
Compound (SMILES): CC(=O)c1cc2c(cc1N=C(NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1)OCO2
InChIKey: XCQVIJFQLDUIHC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.91, ALogP 4.33, HBA 6, HBD 1, PSA 94.06, QED 0.35
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\Nc3ccc(OC)cc3)c3ccccc3C2=O)cc1
InChIKey: ZRQUHOWMEBKOPU-HAHDFKILSA-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 414.46, ALogP 4.34, HBA 5, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): NC(=O)c1ccc(Cl)c2ccccc12
InChIKey: XQMOLOBPEVYGIY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 205.64, ALogP 2.59, HBA 1, HBD 1, PSA 43.09, QED 0.76
Compound (SMILES): CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4cc(OC)cc(OC)c4)cc3N)cc2c1C
InChIKey: ICGMCIWARIDRQM-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.52, ALogP 3.62, HBA 10, HBD 1, PSA 135.88, QED 0.39
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2
InChIKey: YGRNOACUBKUYAH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.31, ALogP 2.23, HBA 6, HBD 1, PSA 94.57, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)C(=O)NCCCc2ccccc2)c1
InChIKey: DPAODGVETVJQEJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.37, ALogP 2.68, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1ccccc1-c1coc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O
InChIKey: AWCKXWHBJKOQIX-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 416.43, ALogP 4.59, HBA 6, HBD 0, PSA 74.97, QED 0.41
Compound (SMILES): O=C1CCCC2=C1C(c1ccccc1)C1C(=O)c3ccccc3C1=N2
InChIKey: CJFWICNRVVUMQB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.38, ALogP 4.09, HBA 3, HBD 0, PSA 46.5, QED 0.79
Compound (SMILES): CCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCOCC1
InChIKey: AXPKODGCFZNZEB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.46, ALogP 2.79, HBA 6, HBD 1, PSA 76.46, QED 0.74
Compound (SMILES): C=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O
InChIKey: ZFHWEWJDCFGRBO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.42, ALogP 4.49, HBA 4, HBD 2, PSA 50.08, QED 0.63
Compound (SMILES): CC(=O)c1ccc(NC(=O)COc2ccccc2-c2nc(-c3ccc(C)cc3)no2)cc1
InChIKey: KEZKWLPEOIFGTL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.46, ALogP 4.93, HBA 6, HBD 1, PSA 94.32, QED 0.42
Compound (SMILES): NNC(=O)C12CC3CC(C1)CC(n1ncnn1)(C3)C2
InChIKey: QAYHKYYRFKPJAH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.32, ALogP -0.04, HBA 6, HBD 2, PSA 98.72, QED 0.44
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1
InChIKey: LQXNCGNBMAUFOV-UHFFFAOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.33, ALogP 4.3, HBA 6, HBD 1, PSA 76.58, QED 0.59
Compound (SMILES): COc1ccc2nc(C)cc(NCc3cccc(C(F)(F)F)c3)c2c1
InChIKey: SGDQPSJNELHSAJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 18209 nM (pChEMBL 4.739999771118164)
Descriptors: MW 346.35, ALogP 5.18, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC3CC3)ccc21
InChIKey: RQRHNWBSKLOQTH-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 273.29, ALogP 0.6, HBA 4, HBD 2, PSA 83.96, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)N2CCCCCCC2)c1
InChIKey: ZLYWHTOWVBBZOY-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 288.39, ALogP 2.52, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1cc2nc(O)c(O)nc2cc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: YKHKXCPXSCCAPW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.46, ALogP 1.86, HBA 7, HBD 2, PSA 106.86, QED 0.69
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2nccs2)c1C
InChIKey: AVQFPEPGXJHCJU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.32, ALogP 2.54, HBA 4, HBD 2, PSA 74.85, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(C(c3cc(OC)ccc3OC)c3nnnn3Cc3ccco3)CC2)cc1.Cl
InChIKey: GXSXJULYIFWURO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 490.56, ALogP 3.25, HBA 10, HBD 0, PSA 90.91, QED 0.35
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): CC(C)(C)Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIKey: VWXCQVPVSJAFRD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.46, ALogP 3.07, HBA 5, HBD 1, PSA 71.95, QED 0.92
Compound (SMILES): Cc1ccc(SCC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: OVKDKTRSYHUXNE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.51, ALogP 5.92, HBA 3, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): Cc1cccnc1NC(=O)NC(=O)c1ccc(C(C)(C)C)s1
InChIKey: HFIACPXIPHUPSL-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.41, ALogP 3.71, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc2c(c1)OCO2
InChIKey: GTVHEEZBOYOSPF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.33, ALogP 2.92, HBA 7, HBD 0, PSA 80.29, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCc1ccccn1
InChIKey: DVOOYPOIWPOISD-UHFFFAOYSA-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 285.3, ALogP 2.19, HBA 4, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): O=C1CC(N(CCc2ccccc2)C(S)=Nc2ccccc2)C(=O)N1c1ccc(F)cc1
InChIKey: OQMKYCVZLQMPDU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.54, ALogP 4.62, HBA 3, HBD 1, PSA 52.98, QED 0.26
Compound (SMILES): c1cncc(-c2nc3c(ccc4ccccc43)[nH]2)c1
InChIKey: BWIYHUABQQFPHY-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 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)NCc1ccccc1
InChIKey: CXHZSHSUHYFINQ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.53, ALogP 2.01, HBA 6, HBD 1, PSA 92.78, QED 0.69
Compound (SMILES): C[C@H](NC(=O)c1ccco1)C(=O)N1CCCC1
InChIKey: GGVRPFHXEPOJHS-VIFPVBQESA-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 236.27, ALogP 1.02, HBA 3, HBD 1, PSA 62.55, QED 0.85
Compound (SMILES): O=C(CCCC(=O)N(CC(=O)NC1CCCC1)C1CCCC1)Nc1ccccn1
InChIKey: WUNZIMUNMRLMRA-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 400.52, ALogP 3.02, HBA 4, HBD 2, PSA 91.4, QED 0.67
Compound (SMILES): O=C(O)C(=O)Cc1ccc2c(c1)OCO2
InChIKey: AKMUYFNCIDWIQH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 208.17, ALogP 0.61, HBA 4, HBD 1, PSA 72.83, QED 0.74
Compound (SMILES): COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: OLHRMQGPWBCTTF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.95, ALogP 3.97, HBA 6, HBD 1, PSA 102.01, QED 0.48
Compound (SMILES): COc1ccc(C(CNC(=O)c2oc3cc(C)c(C)cc3c2C)N2CCCCC2)cc1
InChIKey: VGJBIBXECCWTQD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.55, ALogP 5.32, HBA 4, HBD 1, PSA 54.71, QED 0.59
Compound (SMILES): C(=C\c1ccccc1)\C=N\c1ccc2c(c1)Cc1ccccc1-2
InChIKey: KNNZYQMTSPFAGR-NPFPINIASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.38, ALogP 5.67, HBA 1, HBD 0, PSA 12.36, QED 0.43
Compound (SMILES): CCCN1C(=O)C(Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2cc(C)ccc21
InChIKey: GVNYBCABIUDOPO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.52, ALogP 4.78, HBA 4, HBD 0, PSA 55.2, QED 0.46
Compound (SMILES): CSc1nc(-c2ccccc2F)c(C#N)c(=O)n1C
InChIKey: SSJWPZTYLSUVEG-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 275.31, ALogP 2.18, HBA 5, HBD 0, PSA 58.68, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIKey: UIIRLLQSLOBAQA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.39, ALogP 3.49, HBA 5, HBD 2, PSA 76.14, QED 0.91
Compound (SMILES): COc1ccc(-n2nnnc2Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1
InChIKey: DPOJCEISJJGMKS-UHFFFAOYSA-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 434.5, ALogP 1.24, HBA 10, HBD 0, PSA 112.33, QED 0.57
Compound (SMILES): CCOC(=O)CNC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIKey: DOSUZKSHYTYDNV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.31, ALogP 0.82, HBA 7, HBD 1, PSA 103.43, QED 0.7
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C2CCCCCC2)C1
InChIKey: OZEBXDQHTYNWNA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.44, ALogP 2.6, HBA 4, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): CN1C(=O)NC(c2ccccc2)(C(F)(F)F)S/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIKey: CGCHQTCOVTUHBI-VZCXRCSSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 541.56, ALogP 4.1, HBA 8, HBD 1, PSA 99.31, QED 0.5
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCc2ccccc21
InChIKey: MFLPFOLXVMEQQD-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 455.4, ALogP 3.5, HBA 4, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): Cc1occc1C(=O)Nc1cc(=O)n(C)c(=O)n1C
InChIKey: MLFJBOWJTKIBCY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 263.25, ALogP 0.24, HBA 6, HBD 1, PSA 86.24, QED 0.84
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)oc1C
InChIKey: ZRUWUZPMRKNAPR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.27, ALogP 2.74, HBA 4, HBD 2, PSA 96.61, QED 0.84
Compound (SMILES): O=C(O)/C=C\C=C/c1ccc2c(c1)OCO2
InChIKey: RHBGITBPARBDPH-CCAGOZQPSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 218.21, ALogP 2.07, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1OC
InChIKey: VCNDIQAPSXXUTG-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.33, ALogP 3.16, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: FWFAQKXRSUWPCY-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 254.29, ALogP 3.15, HBA 3, HBD 1, PSA 47.14, QED 0.78
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(Cl)cc1)C1C(=O)c3ccccc3C1=N2
InChIKey: HDDXEITYHLPDCF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.83, ALogP 4.75, HBA 3, HBD 0, PSA 46.5, QED 0.74
Compound (SMILES): CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)o1
InChIKey: MUDMJXLAPXGFRC-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 468.58, ALogP 3.79, HBA 6, HBD 0, PSA 80.06, QED 0.52
Compound (SMILES): O=C(COc1ncnc2scc(-c3ccc(Cl)cc3)c12)NCc1ccco1
InChIKey: YIWYJKHYLRHOLM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.86, ALogP 4.3, HBA 6, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): CCCCCOc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1
InChIKey: BCPQUIDHAPLDOX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 358.44, ALogP 2.6, HBA 5, HBD 2, PSA 85.25, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)cc1OC
InChIKey: BOHYLVZURWHVDI-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 426.52, ALogP 2.23, HBA 8, HBD 1, PSA 110.72, QED 0.71
Compound (SMILES): CCc1cc(=O)oc2cc(OCC(=O)N3CCCc4ccccc43)ccc12
InChIKey: CVPNUVJYEGBRNU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.41, ALogP 3.71, HBA 4, HBD 0, PSA 59.75, QED 0.66
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1CCO
InChIKey: VVWXJUAFDHWBGY-CMDGGOBGSA-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 337.34, ALogP 2.47, HBA 6, HBD 1, PSA 98.26, QED 0.57
Compound (SMILES): COc1ccccc1C1=NN(C2=NN=C(N)Cc3ncnn32)C(O)(C(F)(F)F)C1
InChIKey: UEUMNBQEMNBOQP-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 408.34, ALogP 0.68, HBA 10, HBD 2, PSA 126.51, QED 0.75
Compound (SMILES): COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4cccc(Br)c4)C(=O)N23)cc1
InChIKey: MJCXSNDZBPIBJU-WRZBRUQPSA-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 650.96, ALogP 6.02, HBA 5, HBD 0, PSA 87.23, QED 0.25
Compound (SMILES): O=C(Nc1ccccc1C(=O)OCc1nnc(-c2ccccc2)o1)c1ccco1
InChIKey: SOJRCMBZXNXENW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.37, ALogP 3.94, HBA 7, HBD 1, PSA 107.46, QED 0.5
Compound (SMILES): Cc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1O
InChIKey: JEUAWUYFBSCYKG-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 280.33, ALogP 2.92, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CCC12CN3CC(CC)(CN(C1)C3c1ccc([N+](=O)[O-])o1)C2=O
InChIKey: AECYXACDIKKMNV-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 319.36, ALogP 2.19, HBA 6, HBD 0, PSA 79.83, QED 0.63
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCCCC1
InChIKey: OFZXFPPLFVWYHD-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 354.47, ALogP 2.03, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): CC(Oc1ccc(F)cc1Br)c1nc(O)c2ccccc2n1
InChIKey: GPICJXKLNWVOOS-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 15923.2 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.19, ALogP 4.38, HBA 4, HBD 1, PSA 55.24, QED 0.75
Compound (SMILES): CCc1cc2c(cc3c(=O)n(CC(=O)NC(C)C)nc(CC)n32)s1
InChIKey: ZIAOMUJGRYHNOD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.46, ALogP 2.36, HBA 6, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2cc1C(=O)Nc1ccccc1
InChIKey: BOYNXPGAJNXHJS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 342.4, ALogP 4.27, HBA 4, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)c2cc(Br)ccc2N)cc1
InChIKey: OCHXQKDWNREAJT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.16, ALogP 3.57, HBA 2, HBD 1, PSA 43.09, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc3c2O[C@@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1
InChIKey: OKWHUFWYCMYVFQ-TYPXCFOJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 552.72, ALogP 5.07, HBA 6, HBD 3, PSA 103.37, QED 0.4
Compound (SMILES): Cc1ccc(-n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1
InChIKey: VUJDDURTDGTYIQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.49, ALogP 4.3, HBA 6, HBD 1, PSA 90.87, QED 0.48
Compound (SMILES): CCN(Cc1cc(=O)oc2cc(C)ccc12)c1ccccc1
InChIKey: FYSWUCHUNMLNPU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 4.13, HBA 3, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)NC3=NCCS3)c2)CC1
InChIKey: UBJJJWQSZYGHAV-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.39, ALogP 2.7, HBA 5, HBD 1, PSA 78.84, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)NCCCN1CCCC1=O
InChIKey: OTWQRDCJQDBHLJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.34, ALogP 1.44, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): CC(=O)CCc1oc2ccc(C)cc2c1-c1ccccc1
InChIKey: OGIISMMNKAIIKZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.35, ALogP 4.93, HBA 2, HBD 0, PSA 30.21, QED 0.68