lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC(=O)c1noc2c1CCc1ccccc1-2
InChIKey: PJGPFPBITKSDBX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.3, ALogP 2.58, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc2snnc2c1
InChIKey: QGFYHDFLHIJCEA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.29, ALogP 3.08, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1nnc(SC(=O)N2c3ccccc3Sc3ccccc32)s1
InChIKey: CCWBJWIPQQIPJH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.49, ALogP 5.36, HBA 6, HBD 0, PSA 46.09, QED 0.55
Compound (SMILES): COCCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1
InChIKey: NCDDBGLPOGKXHB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.54, ALogP 3.01, HBA 6, HBD 0, PSA 60.25, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: CCWICUBWMJUQNO-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 475.52, ALogP 0.55, HBA 7, HBD 2, PSA 123.27, QED 0.58
Compound (SMILES): Cc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: DAGHPVACEPFBJP-XNTDXEJSSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.36, ALogP 5.51, HBA 4, HBD 0, PSA 51.96, QED 0.41
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCCN3CCOCC3)c2n1
InChIKey: VXSDORXRHVEEIK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.53, ALogP 2.36, HBA 8, HBD 0, PSA 68.54, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NCC(C)C)cc3)CC2)cc1
InChIKey: YDJIGDXZSOPMGA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.61, ALogP 2.91, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cccc(Cl)c1
InChIKey: GRADIMMNRUSOBP-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 371.85, ALogP 5.11, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=S(=O)(c1cccc(-c2cn3cccnc3n2)c1)N1CCOCC1
InChIKey: DTAMVGTXRFXASN-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 344.4, ALogP 1.42, HBA 6, HBD 0, PSA 76.8, QED 0.72
Compound (SMILES): Cc1cccc(NC(c2ccccc2F)c2ccc3ccc(C)nc3c2O)n1
InChIKey: RDBINMITTVTLBK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.43, ALogP 5.29, HBA 4, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)C(=O)N=C2S1
InChIKey: OIRRLIDTIFSHMI-AZAZKDLZSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 534.6, ALogP 2.47, HBA 10, HBD 1, PSA 155.62, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)CC(C)C)ccc3n2C(C)C)CC1
InChIKey: CZDAYVITRADFOQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.57, ALogP 3.88, HBA 6, HBD 1, PSA 79.7, QED 0.72
Compound (SMILES): Cc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1
InChIKey: IOUORVYECQCYHG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 320.44, ALogP 3.17, HBA 4, HBD 0, PSA 49.74, QED 0.87
Compound (SMILES): CC(C)(C)N=C(S)NCc1ccco1
InChIKey: GLYAQCBBYVHRKA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 212.32, ALogP 2.45, HBA 2, HBD 2, PSA 37.53, QED 0.45
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)c1ccc(OCC(O)CNCc2ccc(Cl)cc2)cc1
InChIKey: MIWXXIXCJNFHFX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.89, ALogP 4.1, HBA 4, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cc1ccc(/C=C/c2nc(O)c3c(C)c(C(=O)O)sc3n2)cc1[N+](=O)[O-]
InChIKey: LEPNVICBLWVZKF-AATRIKPKSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 371.37, ALogP 3.79, HBA 7, HBD 2, PSA 126.45, QED 0.53
Compound (SMILES): COc1ccccc1NC(=O)c1cc2c(n(-c3ccc(C)cc3)c1=O)CC(C)(C)CC2=O
InChIKey: CDHKBIPNPWBEMD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.5, ALogP 4.56, HBA 5, HBD 1, PSA 77.4, QED 0.66
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: WUBOIYCIGKCDMC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.41, ALogP 2.83, HBA 4, HBD 3, PSA 70.23, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1.O=C(O)C(=O)O
InChIKey: GVTGOADPJYUJLL-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.49, ALogP 3.22, HBA 4, HBD 0, PSA 53.09, QED 0.8
Compound (SMILES): CC1CCC(NC(=O)C2(C)Cc3ccccc3C(=O)N2Cc2ccccc2Cl)CC1
InChIKey: QKOPJMKUKILYEM-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 424.97, ALogP 4.99, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): COc1cccc(-c2nn3c(-c4cc(C)[nH]n4)nnc3s2)c1
InChIKey: AQGRMWFIKZCJLR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.36, ALogP 2.56, HBA 7, HBD 1, PSA 80.99, QED 0.63
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)N1CCCC1
InChIKey: XKAIZAUWGJWBBO-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.87, ALogP 3.16, HBA 6, HBD 0, PSA 63.39, QED 0.66
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCCCC1.O=C(O)C(=O)O
InChIKey: HAJSMBALJPHTER-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 376.48, ALogP 3.92, HBA 6, HBD 1, PSA 71.78, QED 0.77
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: FTPHIBITRUCWJT-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 298.36, ALogP 2.55, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(NS(=O)(=O)c2ccc(C)cc2)C1=O
InChIKey: MXFOXSCQVFQTOJ-WJDWOHSUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  34730 nM (pChEMBL 4.459000110626221)
Descriptors: MW 420.54, ALogP 3.1, HBA 6, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCCC(=O)NC(c1ccc2c(c1)OCO2)c1cc(Cl)c2cccnc2c1O
InChIKey: BIQMEYCMAGHOEQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.85, ALogP 4.33, HBA 5, HBD 2, PSA 80.68, QED 0.67
Compound (SMILES): CCN1CN=C(S)N(c2cccc(C)c2C)C1
InChIKey: DCADRRFPIYCBTM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.38, ALogP 2.65, HBA 3, HBD 1, PSA 18.84, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)cc1
InChIKey: QVFKHWDHNZXKKX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 505.62, ALogP 4.21, HBA 7, HBD 0, PSA 70.81, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SCC(=O)c3ccccc3)o2)cc1
InChIKey: BQNINOVRUZPLKQ-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 463.58, ALogP 5.77, HBA 6, HBD 0, PSA 77.24, QED 0.26
Compound (SMILES): CCCc1n[nH]c2c1C(Cc1ccccc1)C(C#N)=C(N)O2
InChIKey: DADOBSYRAHZLLW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 294.36, ALogP 2.77, HBA 4, HBD 2, PSA 87.72, QED 0.91
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UNZZWPZBBZRBSR-ARROIKNCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 592.7, ALogP 4.21, HBA 7, HBD 0, PSA 93.97, QED 0.28
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(NC(=O)C3CC(=O)N(Cc4ccc(C)cc4)C3)s2)cc1
InChIKey: WGBDJFUJUOWBNT-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 496.61, ALogP 3.91, HBA 8, HBD 1, PSA 101.49, QED 0.29
Compound (SMILES): Cc1c(NC(=O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)c(=O)n(-c2ccccc2)n1C
InChIKey: CDIHYSGYOKFIII-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 487.55, ALogP 3.05, HBA 10, HBD 2, PSA 119.86, QED 0.28
Compound (SMILES): C=CCn1c(SCC(=O)O)nnc1-c1cccc(Cl)c1
InChIKey: GBIRATXNFQZFIA-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 309.78, ALogP 2.96, HBA 5, HBD 1, PSA 68.01, QED 0.66
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: DEAQWKMUIFQHOD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.97, ALogP 5.29, HBA 3, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): COCCn1c(SCc2ccccc2F)nc2ccccc2c1=O
InChIKey: XTYNXLOMZFQENH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 344.41, ALogP 3.47, HBA 5, HBD 0, PSA 44.12, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C(\CC(=O)O)c1nc2ccccc2s1
InChIKey: ZVDIXTJKCNITLU-SDNWHVSQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 409.9, ALogP 5.46, HBA 5, HBD 1, PSA 68.01, QED 0.47
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)N3CCC(C)CC3)c(=O)c21
InChIKey: PEUUSSPQFJLIER-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.47, ALogP 3.02, HBA 5, HBD 0, PSA 60.13, QED 0.71
Compound (SMILES): Cc1ccc2cccc(NC(=S)NC(=O)c3ccn(C)n3)c2n1
InChIKey: UQJBLGQEUZTBLJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.4, ALogP 2.4, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)C(S)=NC2CCCCC2)cc1
InChIKey: SNDZMJZYSXMHKR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.4, ALogP 3.29, HBA 3, HBD 2, PSA 50.69, QED 0.51
Compound (SMILES): O=C(NCc1cccnc1)c1ccccc1-c1ccccc1
InChIKey: MVLYGYPLWBFUJP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.35, ALogP 3.68, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCCCCCc1nc(C(N)=O)c2nc(O)n(-c3ccccc3F)c2n1
InChIKey: BLGSSESGORCWRF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.39, ALogP 2.88, HBA 6, HBD 2, PSA 106.92, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1
InChIKey: WXQWGOAIJFGVGQ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 370.39, ALogP 2.65, HBA 8, HBD 1, PSA 107.21, QED 0.52
Compound (SMILES): CC1(C)CC(NC(=O)CC(c2ccccc2)c2ccccc2)CC(C)(C)N1
InChIKey: IESMVPPWYYJELN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.53, ALogP 4.63, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(-c4ccc(C)cc4)nc3oc2c1
InChIKey: MOCAPQPXQHQWHQ-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 414.42, ALogP 4.13, HBA 7, HBD 0, PSA 87.47, QED 0.41
Compound (SMILES): CCN(CC)CCCN/C(C)=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIKey: PQQJTQJWKHFMCQ-BMRADRMJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.47, ALogP 2.17, HBA 5, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)O)cc1C(=O)NC1CCCCC1
InChIKey: DLVDLJMYAUTRJT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.43, ALogP 1.12, HBA 5, HBD 3, PSA 121.8, QED 0.66
Compound (SMILES): CCCCSCc1nc2ccccn2c1Br
InChIKey: VWPASCUQJAMPHO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.24, ALogP 4.13, HBA 3, HBD 0, PSA 17.3, QED 0.77
Compound (SMILES): O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1cccnc1
InChIKey: QDGVNDMDEAOEBM-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 406.92, ALogP 4.31, HBA 4, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1cccnc1
InChIKey: CFWANZBETGRJIN-AATRIKPKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 230.29, ALogP 2.8, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): CCN(CC)CCNC(=O)c1c(O)nc2cc(OC)c(OC)cc2c1O.Cl
InChIKey: PPBOVDCFMBZSBS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.41, ALogP 1.73, HBA 7, HBD 3, PSA 104.15, QED 0.66
Compound (SMILES): c1ccc(-c2nnn[nH]2)c(-c2nn[nH]n2)c1
InChIKey: OQTRDGZKQAZJNM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 214.19, ALogP 0.05, HBA 6, HBD 2, PSA 108.92, QED 0.62
Compound (SMILES): CCN(CC)CCC(c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2c(C)cc(=O)oc12
InChIKey: CVICSNHRZYVGTQ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.6, ALogP 5.01, HBA 8, HBD 0, PSA 79.6, QED 0.32
Compound (SMILES): CC(=O)N1CCc2cc(CNC(=O)Nc3ccc(Br)c(C)c3)ccc21
InChIKey: RPBXDRXDJBDMMR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.29, ALogP 3.99, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(COC(=O)c1ccccc1-c1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: INNFJMSJOFKSIW-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 361.35, ALogP 4.3, HBA 5, HBD 0, PSA 86.51, QED 0.28
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)ccc1=O
InChIKey: KULAPWNHWNNGMG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.22, ALogP 1.02, HBA 5, HBD 0, PSA 61.19, QED 0.72
Compound (SMILES): Cc1ccc2nc3c(c(C(=O)O)c2c1)CCC3
InChIKey: HGRJPRALNIGYKS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.73, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: MFWPKJLBHKRMKA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.46, ALogP 3.36, HBA 9, HBD 0, PSA 88.36, QED 0.46
Compound (SMILES): COc1cccc(C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)c1OC
InChIKey: AKLRYPAGOWXXHK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.45, ALogP 3.31, HBA 6, HBD 1, PSA 88.43, QED 0.79
Compound (SMILES): COc1ccc(NC(S)=NC(=NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIKey: YYDVPTBPRLFTQR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.56, ALogP 4.54, HBA 3, HBD 2, PSA 80.12, QED 0.35
Compound (SMILES): c1ccc(NCn2cncn2)nc1
InChIKey: PCXLFDYHBHKQHP-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 2565 nM (pChEMBL 5.590000152587891)
Descriptors: MW 175.2, ALogP 0.74, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): O=C(NC(=S)NCc1cccnc1)c1cc(Br)ccc1Cl
InChIKey: PAFAXGLWQSCCIK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 384.69, ALogP 3.3, HBA 3, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): CN(C)S(=O)(=O)c1cccc2nsnc12
InChIKey: PSEFZGUGTOMSBQ-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 243.31, ALogP 0.94, HBA 5, HBD 0, PSA 63.16, QED 0.79
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)c(OC)c1
InChIKey: NJIDTGVEZXZNFH-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 414.51, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.46
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)ccc1O
InChIKey: DLRUGRPGYYZBIG-WJDWOHSUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.47, ALogP 4.02, HBA 6, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: VAOHLMLUNCWDJI-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 449.42, ALogP 3.29, HBA 5, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: UZAXGDQTAWDLBB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.03, ALogP 3.15, HBA 5, HBD 0, PSA 78, QED 0.62
Compound (SMILES): CCOC(CNc1ncnc2sc(-c3ccccc3)cc12)OCC
InChIKey: GTPSTUXMKBXSPX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3298 nM (pChEMBL 5.480000019073486)
Descriptors: MW 343.45, ALogP 4.17, HBA 6, HBD 1, PSA 56.27, QED 0.62
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: BOMDGLDLBFSFKB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.38, ALogP 3.75, HBA 6, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): CCOC(=O)c1sc(C)c(C(=O)NCCCN2CCOCC2)c1N
InChIKey: VVWCHPIDNVOLMO-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 355.46, ALogP 1.27, HBA 7, HBD 2, PSA 93.89, QED 0.56
Compound (SMILES): COc1cc(NC(=O)C2CCCC2)c(OC)cc1Cl
InChIKey: XGZPCGPTQYJSLF-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 283.75, ALogP 3.49, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): C=C1C(=O)C=C[C@]2(C)C[C@@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12
InChIKey: CYMAWWCMMZZOTB-GSZDYRQJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.3, ALogP 1.39, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)CCCC3[C@@](O)(C(=O)OC)C(=O)N2C1c1ccccc1
InChIKey: WMHFVPCZYXENGL-VDHQHCSHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 530.58, ALogP 3.02, HBA 8, HBD 1, PSA 113.45, QED 0.46
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2cccc(Cl)c2)nc1-c1ccco1
InChIKey: GZZLHIZFGQDPLE-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 386.82, ALogP 3.7, HBA 7, HBD 2, PSA 112.04, QED 0.51
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCc2ccc(F)cc2)cc1
InChIKey: LHHZOXKOLQZFAK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.32, ALogP 2.31, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)n1cnc2ccccc21
InChIKey: PNOFYEMEVFLEKZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 303.3, ALogP 2.18, HBA 6, HBD 0, PSA 95.1, QED 0.55
Compound (SMILES): Cc1ccsc1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: QMXSYTLADFTOHD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 257.32, ALogP 3.19, HBA 3, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: KWJITTXNVFJEAW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.33, ALogP 2.76, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): O=C(OCC(=O)c1ccc(Cl)s1)c1ccc2ccccc2n1
InChIKey: NAPVNPJPRRIBFO-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.78, ALogP 3.99, HBA 5, HBD 0, PSA 56.26, QED 0.54
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)C1
InChIKey: YFBWQJCARYJENH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 484.37, ALogP 3.43, HBA 6, HBD 0, PSA 93.89, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: QROYYUWSTGJKNF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.46, ALogP 2.23, HBA 5, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)cc1
InChIKey: DKACGCFHDVFQEN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.82, ALogP 5.56, HBA 3, HBD 1, PSA 51.47, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2C(=O)Nc2ccccc2)cc1
InChIKey: OBXMJMGKHIEBKA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.37, ALogP 4.48, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)N4CCNC4=O)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: RCIALPNPZQKOTD-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  56500 nM (pChEMBL 4.248000144958496)
Descriptors: MW 532.57, ALogP 3.96, HBA 5, HBD 3, PSA 97.02, QED 0.52
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)N(C)Cc1ccco1
InChIKey: SWLVCQZCBKEISL-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  21100 nM (pChEMBL 4.676000118255615)
Descriptors: MW 305.29, ALogP 2.86, HBA 5, HBD 1, PSA 97.85, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(CSc2nnnn2-c2ccccc2)c1
InChIKey: RTRMUAMTMGCKOT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.34, ALogP 2.57, HBA 8, HBD 1, PSA 106.97, QED 0.44
Compound (SMILES): S=C(NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: LIJQCIJGALPOPS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.23, ALogP 3.88, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): O=C(CCCc1nc2ccccc2s1)Nc1nccs1
InChIKey: KERMDPUHKYSJJC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.41, ALogP 3.71, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CC(NC(=O)Nc1ccc(Br)cc1)C(C)(C)C
InChIKey: ACZYGVBVHCQBDF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.21, ALogP 4.01, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1
InChIKey: UFXRJYCYGSXGAT-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 473.62, ALogP 3.72, HBA 5, HBD 2, PSA 95.58, QED 0.69