lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)NC(N)=O
InChIKey: ZNBVZMSVCZEBOK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.28, ALogP 1.59, HBA 7, HBD 2, PSA 154.77, QED 0.47
Compound (SMILES): CC(C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)N1C(=O)c2ccccc2C1=O
InChIKey: CEXOUSIZEMHHKJ-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 477.54, ALogP 3.77, HBA 6, HBD 2, PSA 108.72, QED 0.53
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)n2)cc1
InChIKey: FKIMWLJCPAASGO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.55, ALogP 3.45, HBA 6, HBD 1, PSA 74.5, QED 0.5
Compound (SMILES): Cl.OC1CN=C2C=CC=CN2C1
InChIKey: VAUHXGBJYDPUKI-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 150.18, ALogP 0.14, HBA 3, HBD 1, PSA 35.83, QED 0.53
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccn5)CC4)cc3)sc2c1
InChIKey: MVGSIWYIJIHRIT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.58, ALogP 4.43, HBA 6, HBD 1, PSA 61.36, QED 0.49
Compound (SMILES): Nc1cc(C(=O)N2CCCC2)cc(C(=O)N2CCCC2)c1
InChIKey: WKYXZZIRFDZAPJ-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 287.36, ALogP 1.74, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nnc(C)s2)c1
InChIKey: ALQLHOIHQKZZPH-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 354.46, ALogP 2.13, HBA 6, HBD 1, PSA 92.26, QED 0.86
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1
InChIKey: GKWXPVYKHAXXOX-SFQUDFHCSA-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 396.86, ALogP 4.55, HBA 4, HBD 1, PSA 62.55, QED 0.52
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccccc2)cs1
InChIKey: AGTQDKYZTQEQMN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.5, ALogP 4.12, HBA 7, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3o2)cc1
InChIKey: UEHDWCCMDONCTF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.45, ALogP 3.33, HBA 5, HBD 1, PSA 75.44, QED 0.67
Compound (SMILES): CCN1CCC(NC(=O)Nc2cc(Cl)ccc2OC)CC1
InChIKey: QFGBXTKNWABGLY-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 311.81, ALogP 2.95, HBA 3, HBD 2, PSA 53.6, QED 0.9
Compound (SMILES): O=C1CSC(c2ccccc2O)N1Cc1ccccc1
InChIKey: WFJWESYITGPHBR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 285.37, ALogP 3.17, HBA 3, HBD 1, PSA 40.54, QED 0.94
Compound (SMILES): C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(CCc2ccc(OC)cc2)C1
InChIKey: DMYJBYHNAUCCQL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.56, ALogP 3.99, HBA 3, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)N2CC3(CCN(S(C)(=O)=O)CC3)C2)cc1
InChIKey: BCYYATIMCMWEAV-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 353.44, ALogP 1.58, HBA 4, HBD 1, PSA 78.95, QED 0.89
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)Cn1ncc2c([nH]c3ccccc32)c1=O
InChIKey: XAHSYFSEZWWWQK-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 396.83, ALogP 3.49, HBA 5, HBD 2, PSA 89.01, QED 0.55
Compound (SMILES): O=C1CC(Cc2ccccc2)C(=O)N1Cc1ccco1
InChIKey: PZFYCYIQMGPHPA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.3, ALogP 2.4, HBA 3, HBD 0, PSA 50.52, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)Nc2ccccc2N=C1CC
InChIKey: BSNUDNNCVIIIGF-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 496.59, ALogP 3.58, HBA 7, HBD 2, PSA 117.17, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)c1ccccc1S2(=O)=O
InChIKey: SXEMLSSLRLWRGG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.91, ALogP 4.65, HBA 5, HBD 0, PSA 80.75, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CC(=O)Nc4ccccc43)c2)on1
InChIKey: SGJWFURJVSFEFT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.43, ALogP 3.11, HBA 5, HBD 1, PSA 92.51, QED 0.75
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1
InChIKey: SLITYODTPWEASR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.4, ALogP 2.85, HBA 7, HBD 2, PSA 101.41, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1
InChIKey: BWAVLWSWROKMJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.44, ALogP 2.72, HBA 5, HBD 2, PSA 115.56, QED 0.56
Compound (SMILES): COc1cc2[nH]c(=O)n(-c3ccccc3)c(=O)c2cc1OC
InChIKey: SCUPETBKKWPPTA-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 298.3, ALogP 1.7, HBA 5, HBD 1, PSA 73.32, QED 0.8
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=Nc1cccnc1
InChIKey: GDPLLJMLTUBHPH-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 302.13, ALogP 2.92, HBA 3, HBD 1, PSA 54.35, QED 0.88
Compound (SMILES): O=C(Oc1ccc(Br)cc1)c1cncc(Br)c1
InChIKey: GFDUHBSINZFEPE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357, ALogP 3.83, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1
InChIKey: BHVBNDGKICISCK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.45, ALogP 3.13, HBA 6, HBD 0, PSA 58.97, QED 0.62
Compound (SMILES): CC(O)c1ccc(-n2cnnn2)cc1
InChIKey: FSEYIGSLWSCLTM-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 190.21, ALogP 0.72, HBA 5, HBD 1, PSA 63.83, QED 0.76
Compound (SMILES): COc1cc(NC(=O)CSc2nnc3c(C)cc4cc(C)cc(C)c4n23)c(C(=O)O)cc1OC
InChIKey: AZTRDRNYOOFCCY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 480.55, ALogP 4.25, HBA 8, HBD 2, PSA 115.05, QED 0.38
Compound (SMILES): COCCN=C(S)Nc1ncccc1C
InChIKey: RUHQQIAPTGKKTR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 225.32, ALogP 1.73, HBA 3, HBD 2, PSA 46.51, QED 0.35
Compound (SMILES): Cc1[nH]c2ccccc2c1CCCNC1CCCCC1.Cl
InChIKey: RSEHOTKYPRKGFV-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 270.42, ALogP 4.33, HBA 1, HBD 2, PSA 27.82, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)c2ccccc2)c1
InChIKey: RIFHXYXVPIYGFK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.29, ALogP 2.07, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): Cc1ccc(CNC(=O)C2CC(c3cccc(F)c3)=NO2)cc1
InChIKey: KTVBTWYJJBENCJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.34, ALogP 2.94, HBA 3, HBD 1, PSA 50.69, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: JZBSOWJJIHWLKJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 537.46, ALogP 4.22, HBA 6, HBD 2, PSA 101.57, QED 0.4
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc(-c4noc(C)n4)ccc3C)CC2)cc1
InChIKey: DLKGBHYEFYOBJD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.53, ALogP 3.07, HBA 7, HBD 0, PSA 96.61, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(OCc2cc(=O)n3ccccc3n2)cc1
InChIKey: JMQYROHVWYAVQX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 385.42, ALogP 3.83, HBA 5, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): CC1CCN(CC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)CC1
InChIKey: VECJIOHUSTYUAA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 342.4, ALogP 1.04, HBA 6, HBD 2, PSA 106.14, QED 0.84
Compound (SMILES): CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(C)Cc2ccc(O)c(OC)c2)CC1
InChIKey: IBJZINQIECJBKW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.99, ALogP 4.87, HBA 5, HBD 1, PSA 59, QED 0.59
Compound (SMILES): COc1ccc(C2CC(=O)c3c([nH]c(C(=O)OC(C)C)c3C)C2)cc1OC
InChIKey: WYLNTSHBWGGSKG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.43, ALogP 3.82, HBA 5, HBD 1, PSA 77.62, QED 0.81
Compound (SMILES): O=C(C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCC2(CC1)OCCO2
InChIKey: VZFTXRABRMMWGX-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 448.52, ALogP 2.08, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): c1cncc(-n2cncn2)c1
InChIKey: JPUQBIHIIVYDAP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 146.15, ALogP 0.66, HBA 4, HBD 0, PSA 43.6, QED 0.59
Compound (SMILES): COc1cc(C(=O)Oc2cccc(C(=S)N3CCOCC3)c2)cc(OC)c1OC
InChIKey: GSCYBUKHBZETKA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.48, ALogP 2.94, HBA 7, HBD 0, PSA 66.46, QED 0.4
Compound (SMILES): Cc1cc2c(cc1C)C(=O)NC(C)(C)C2
InChIKey: IMRGHYRUUAEGJY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP 2.37, HBA 1, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): O=C(NCCN1CCCCCC1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: DGNGVTZGICSVCM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.66, ALogP 3.31, HBA 5, HBD 2, PSA 91.4, QED 0.62
Compound (SMILES): O=C(Cc1coc2ccc3ccccc3c12)N1CCCC1
InChIKey: JRPSAWORWRFWDY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.34, ALogP 3.75, HBA 2, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIKey: LQVXSMIWTPFQAD-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 327.36, ALogP 1.2, HBA 5, HBD 1, PSA 109.62, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)cc1
InChIKey: YJXMDMZUMRTGDN-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 365.43, ALogP 3.25, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: JDFHYYYUCRUEPX-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 329.74, ALogP 2.98, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): CC1=CC(=O)C2=C(C)C[C@@H](O)[C@@H]3[C@@H](OC(=O)[C@H]3C)[C@H]12.O
InChIKey: ADUHAEBXPKBNDK-XTCPKQBVSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.3, ALogP 1.39, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): Cc1ccc(C2NC(c3ccc(C)cc3)C(C)C(=O)C2C)cc1
InChIKey: ORKDRKWSOGIHNW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.44, ALogP 4.53, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1cc(C2c3c(C)n[nH]c3C(=O)N2c2ccc(Br)cc2)ccc1O
InChIKey: UOECAPWPCCDDCK-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 414.26, ALogP 3.94, HBA 4, HBD 2, PSA 78.45, QED 0.68
Compound (SMILES): CC1CC(N(C(=O)c2ccc(Cl)cc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1
InChIKey: KGYWRBHKJVRKEV-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 470.96, ALogP 6.76, HBA 3, HBD 0, PSA 53.76, QED 0.33
Compound (SMILES): C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Br)cc1
InChIKey: GVFMVXYBTOXCAH-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 491.44, ALogP 4.24, HBA 7, HBD 1, PSA 76.88, QED 0.26
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2cccs2)n1
InChIKey: VBCXQCGQWCFUGG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 268.33, ALogP 0.4, HBA 7, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): O=C(Nc1ccc(OC(F)F)c(Cl)c1)Nc1ccc2c(c1)OCO2
InChIKey: QNPKIXVXWHBWMY-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 356.71, ALogP 4.31, HBA 4, HBD 2, PSA 68.82, QED 0.86
Compound (SMILES): O=C(O)c1ccc2c(c1Nc1ccccc1)C(=O)c1ccccc1C2=O
InChIKey: GNYBNEOJUARKPW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.34, ALogP 3.9, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)nc(CN1CCOCC1)n2C
InChIKey: GABNTBQYCRZXHR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 318.38, ALogP 1.97, HBA 6, HBD 1, PSA 68.62, QED 0.93
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)CC1
InChIKey: LLWFGFKXLDGBLQ-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 412.87, ALogP 4.1, HBA 5, HBD 0, PSA 72.64, QED 0.6
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)c1c[nH]c2ccc(F)cc12
InChIKey: OBCRRZXNIOPREP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.39, ALogP 3.45, HBA 3, HBD 1, PSA 39.34, QED 0.73
Compound (SMILES): O=C(O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1
InChIKey: ZXIZLNKZYFQNDT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.23, ALogP 3, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): CC(=O)OCc1cc(-c2nc3ccccc3nc2O)nn1-c1ccc(Cl)cc1
InChIKey: RITSXOYLEZQQKE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.82, ALogP 3.9, HBA 7, HBD 1, PSA 90.13, QED 0.53
Compound (SMILES): COC(=O)C1(C(C)=O)CC2=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2Cc2ccccc2[C@@H]1C[N+](=O)[O-]
InChIKey: YFVJXWOYRYOQQV-MQNWTLOXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 516.55, ALogP 3.49, HBA 7, HBD 0, PSA 123.89, QED 0.15
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: WDKJBWATXOODSI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.46, ALogP 1.8, HBA 6, HBD 2, PSA 102.96, QED 0.69
Compound (SMILES): Cc1cc(C(=O)NCCCN2CCN(C3CCCCC3)CC2)n(-c2ccccc2)n1
InChIKey: UMHYJXNHKNDKAI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 409.58, ALogP 3.25, HBA 5, HBD 1, PSA 53.4, QED 0.71
Compound (SMILES): CC(C)n1cc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21
InChIKey: FYOSNPKGMBQCGF-ZDLGFXPLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.85, ALogP 4.97, HBA 3, HBD 1, PSA 54.34, QED 0.52
Compound (SMILES): O=C1CC(Cc2ccccc2)C(=O)N1CCc1ccc2c(c1)OCO2
InChIKey: KAOIHYOGDUAANK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 2.58, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: MSQOPGKYTNBSBR-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 429.27, ALogP 4.86, HBA 4, HBD 2, PSA 80.57, QED 0.61
Compound (SMILES): S=C(NCC1CCCO1)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: ACSLIDFTZZIDFE-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 388.56, ALogP 2.99, HBA 5, HBD 1, PSA 40.63, QED 0.81
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1
InChIKey: JSPWAOLSVMZCCC-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.44, ALogP 3.39, HBA 6, HBD 1, PSA 82.45, QED 0.73
Compound (SMILES): c1ccc(Cn2nnnc2-c2cccs2)cc1
InChIKey: BDZFZUKXGZDPJE-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 242.31, ALogP 2.45, HBA 5, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): COc1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: BGLDGAUJNFIFCY-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 289.29, ALogP 1.04, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): COc1ccc(C(NC(=O)C(C)C)c2c(O)ccc3ccccc23)cc1
InChIKey: PVVXKVZDFCYHSG-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 349.43, ALogP 4.42, HBA 3, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): Cn1ccnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: OLWJJCVFMLQOBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.45, ALogP 2.6, HBA 4, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): CCCCCCCC[S+]([O-])c1sc2nc(C)cc(C)c2c1N
InChIKey: QYYRACQLIHJOTH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.54, ALogP 4.96, HBA 4, HBD 1, PSA 61.97, QED 0.55
Compound (SMILES): Cc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIKey: BBOPZMIUSLVPJX-RAXLEYEMSA-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 272.37, ALogP 3.06, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): COc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1
InChIKey: JAUMTELAHYZCNS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 382.37, ALogP 1.9, HBA 6, HBD 2, PSA 102.96, QED 0.43
Compound (SMILES): Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc(=O)c2c1
InChIKey: HNLPBVBRQSNKJV-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 454.55, ALogP 4.08, HBA 5, HBD 1, PSA 96.69, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(C[As](=O)(O)O)cc1
InChIKey: SPVFQMYEUKTCJQ-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 261.06
Compound (SMILES): O=C(Cc1cn(Cc2cccc(Cl)c2)c2ccccc12)N1CCCCCC1
InChIKey: CEFLYWLOGMIBCY-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 380.92, ALogP 5.29, HBA 2, HBD 0, PSA 25.24, QED 0.6
Compound (SMILES): COc1ccc(-c2n[nH]c(SC(CC(=O)NCCN3CCOCC3)c3cccs3)n2)cc1
InChIKey: KSWWUXCFBGVPHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 473.62, ALogP 3.21, HBA 8, HBD 2, PSA 92.37, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1
InChIKey: PVQNUWLXIZMTEN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 341.46, ALogP 1.55, HBA 4, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): Cn1cc(C(=O)C(=O)NC2CCCCC2)c2ccccc21
InChIKey: SOAWRAODGRKXCE-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 284.36, ALogP 2.81, HBA 3, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): COc1cc(NC(=O)c2cccs2)ccc1NC(=O)c1ccccc1Cl
InChIKey: RSXKSXZORCZCRG-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 386.86, ALogP 4.91, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)NCc3ccccc3)CC2)cc1
InChIKey: XGMAGJXMNIEOFY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.54, ALogP 2.14, HBA 5, HBD 1, PSA 96.02, QED 0.7
Compound (SMILES): CC(C)c1ccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)cc1
InChIKey: YPGJQKATOSWMQA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.4, ALogP 4.42, HBA 3, HBD 2, PSA 59.59, QED 0.87
Compound (SMILES): Cc1ccccc1Cn1c(C(C)O)nc2ccccc21
InChIKey: CIOSEZQJAYQZKU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.34, ALogP 3.45, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cncc(Br)c1
InChIKey: OWGJZLFJAMWDMA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.21, ALogP 3.3, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: BNMNQBNOKORVLQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.82, ALogP 3.05, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): COc1ccccc1-c1nccc(NC2CCNCC2)n1
InChIKey: AHSFPOLLSQLDSF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.36, ALogP 2.32, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): CN(C)S(=O)(=O)c1ccccc1C#N
InChIKey: HDKMCORZIWAQDA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 210.26, ALogP 0.81, HBA 3, HBD 0, PSA 61.17, QED 0.73
Compound (SMILES): Cc1nn2c(-c3cccc(NC(=O)CSc4nc5ccccc5o4)c3)nnc2c2ccccc12
InChIKey: OLXUQWZCDHHQQV-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 466.53, ALogP 5.12, HBA 8, HBD 1, PSA 98.21, QED 0.35
Compound (SMILES): Cc1ccc(CSCCC(=O)NCCC2=CCCCC2)cc1
InChIKey: LVNGAGGSJOKECY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.5, ALogP 4.63, HBA 2, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): O=C(CSc1nc2ccccc2n1Cc1cccc(Cl)c1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: WWKSFTQVBHZPCM-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.02, ALogP 5.32, HBA 5, HBD 0, PSA 41.37, QED 0.34
Compound (SMILES): O=C(O)Cn1c(=O)c2c3c(sc2n(Cc2ccccc2)c1=O)CCCC3
InChIKey: VCCTWDOSNBFBQM-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 370.43, ALogP 2.24, HBA 6, HBD 1, PSA 81.3, QED 0.76
Compound (SMILES): COc1cc(NC(=O)N2CCN(c3cc(-c4noc(C)n4)ccc3C)CC2)cc(OC)c1OC
InChIKey: LAQOAHDUXPDOMJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.53, ALogP 3.73, HBA 8, HBD 1, PSA 102.19, QED 0.59