lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc2oc(C3CCCCC3)nc2c1
InChIKey: SMJKERVKAQFVLY-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 216.28, ALogP 3.46, HBA 3, HBD 1, PSA 52.05, QED 0.74
Compound (SMILES): O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)NCc1cccnc1
InChIKey: MHVRLTCCCCXRIC-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 392.44, ALogP 1.99, HBA 6, HBD 2, PSA 96.85, QED 0.54
Compound (SMILES): Cc1ccccc1-c1noc(-c2cccs2)n1
InChIKey: GPVXOJUYRZPKDT-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 242.3, ALogP 3.77, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cn1
InChIKey: ISPYAMDRPOSHQY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.3, HBA 4, HBD 1, PSA 71.53, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1
InChIKey: BEUNISZKYPCJMF-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 399.4, ALogP 2.43, HBA 6, HBD 2, PSA 127.64, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(N/C=C/C(=O)c2ccco2)cc1
InChIKey: WLLWOAZYZURNDN-MDZDMXLPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.3, ALogP 3.26, HBA 5, HBD 1, PSA 68.54, QED 0.5
Compound (SMILES): CCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(F)c1
InChIKey: XLQIQCAFDOHJHN-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 340.4, ALogP 3.38, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1
InChIKey: QDFIYGXGGRPMNS-ZHACJKMWSA-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 469.56, ALogP 3.81, HBA 6, HBD 0, PSA 96.86, QED 0.52
Compound (SMILES): N#Cc1ccc(COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIKey: CDTWIHJKHCNDEL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.36, ALogP 3.42, HBA 6, HBD 0, PSA 96.47, QED 0.47
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2F)CC1
InChIKey: LCFMCNIDERXMHL-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 414.48, ALogP 2.34, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): Cc1nc2c(-c3ccccc3)cnn2c(N2CCOCC2)c1C
InChIKey: XXRYPRXTIBJSGZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 308.38, ALogP 2.85, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIKey: PNTNSXHRNIJXMP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.39, ALogP 2.52, HBA 5, HBD 1, PSA 95.79, QED 0.66
Compound (SMILES): CCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: LTPPIAAQZVSJHG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.57, ALogP 3.72, HBA 6, HBD 1, PSA 101.74, QED 0.62
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: IJWIBOSNLQISMJ-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 437.95, ALogP 2.6, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): Cc1ccc(OCCCn2ccnc2)c(Br)c1
InChIKey: JFPOXFWMSGEJFE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.18, ALogP 3.42, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21
InChIKey: XJZISEIPTZEARA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 566.72, ALogP 3.95, HBA 7, HBD 0, PSA 92.16, QED 0.43
Compound (SMILES): COC(=O)c1cc(C)nc(N)c1C#N
InChIKey: QMEUYOIDCJBFTA-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 191.19, ALogP 0.63, HBA 5, HBD 1, PSA 89, QED 0.66
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1
InChIKey: ZRTRXRDRAVYFEH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.43, ALogP 3.94, HBA 5, HBD 1, PSA 78.92, QED 0.92
Compound (SMILES): c1cncc(-c2nc(N3CCCCCC3)c3ccccc3n2)c1
InChIKey: BPGAULGRSPDIQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.4, ALogP 4.07, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): C[C@@H](Nc1nc(-c2ccccc2)nc2c1oc1ccccc12)C(=O)O
InChIKey: VPVMZMQLIYHSQH-LLVKDONJSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.35, ALogP 3.93, HBA 5, HBD 2, PSA 88.25, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(Nc3ccc4ccccc4c3)o2)cc1
InChIKey: WJBHMBMAFRSYCH-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 392.46, ALogP 6.91, HBA 4, HBD 1, PSA 47.29, QED 0.35
Compound (SMILES): CCc1cccc(NC(=O)CCCCCC2NC(=O)NC2C)c1
InChIKey: LCMCFIMDFHOMQO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.43, ALogP 3.21, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): Cc1ccc(Cl)c(OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIKey: VKHDQDOHQYSXAH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.8, ALogP 3.61, HBA 6, HBD 0, PSA 81.91, QED 0.35
Compound (SMILES): O=C1CSC(=S)N1Cc1cccnc1
InChIKey: HVOPSRSIFJPCRF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 224.31, ALogP 1.44, HBA 4, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): COc1cccc(C(=O)N2c3cc(C)ccc3C(C)(c3ccccc3)CC2(C)C)c1
InChIKey: FCWQCHKLBRKCFP-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 399.53, ALogP 6.14, HBA 2, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CCC(C)c1ccc(O)c(NC(=O)c2nc[nH]n2)c1
InChIKey: GHAIJXYKPGHKNY-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 260.3, ALogP 2.28, HBA 4, HBD 3, PSA 90.9, QED 0.74
Compound (SMILES): Clc1ccccc1Nc1nc(-c2cccnc2)cs1
InChIKey: LUWUGYXTIVKHKC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.78, ALogP 4.6, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1nc(C(F)(F)F)c(C(=O)Sc2cccc(C(F)(F)F)c2)s1
InChIKey: JXYSXYDYVQRVPH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.33, ALogP 5.42, HBA 4, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)n1C)SC(C)C2
InChIKey: BYHXVXJXTHYPSH-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 391.52, ALogP 2.95, HBA 7, HBD 1, PSA 73.22, QED 0.6
Compound (SMILES): CCOc1ccc(C2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1OC
InChIKey: CBVHOIKBOHZGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.51, ALogP 4.11, HBA 8, HBD 0, PSA 86.67, QED 0.55
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc(-c2ccccc2Cl)on1
InChIKey: RLEQGNDXARVLLB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.73, ALogP 3.95, HBA 4, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): O=S(=O)(NCCc1cn2ccccc2n1)c1ccc2c(c1)OCCO2
InChIKey: SRWNHANMALZBDC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.41, ALogP 1.63, HBA 6, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): CCc1c(C)c2ccc(OCC(N)=O)cc2oc1=O
InChIKey: MXGHLXCDXOXMFI-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 261.28, ALogP 1.53, HBA 4, HBD 1, PSA 82.53, QED 0.85
Compound (SMILES): CN=C=O
InChIKey: HAMGRBXTJNITHG-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 57.05, ALogP -0.05, HBA 2, HBD 0, PSA 29.43, QED 0.28
Compound (SMILES): CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cnccn1
InChIKey: SLJODLMTDCCTGT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.41, ALogP 2.46, HBA 7, HBD 0, PSA 73.56, QED 0.79
Compound (SMILES): CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1
InChIKey: YMHHKMRDVOEKFH-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2753 nM (pChEMBL 5.559999942779541)
Descriptors: MW 434.57, ALogP 3.73, HBA 7, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1
InChIKey: WBHPTEGKDKJDCF-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 324.38, ALogP 3.18, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): COc1ccc(OC)c(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: SNRTYKYWDXOOJU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.39, ALogP 2.05, HBA 7, HBD 3, PSA 93.26, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c[nH]c3ccccc23)cc1
InChIKey: FCHDSWDXAZZSFA-MHWRWJLKSA-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 322.39, ALogP 3.81, HBA 3, HBD 1, PSA 73.72, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1
InChIKey: HKRZBZXLYITLDY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.82, ALogP 3.23, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): Cc1ccc2nc(N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)[nH]c2c1
InChIKey: MZLKAOWOIKALKR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.58, ALogP 4.05, HBA 4, HBD 1, PSA 55.47, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2[nH]c(=O)[nH]c(=O)c12
InChIKey: WIOWEACCYSXJDY-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 356.29, ALogP 1.36, HBA 7, HBD 2, PSA 148.05, QED 0.41
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccccc2)cs1
InChIKey: DSUOYDGRDXFTGZ-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 368.41, ALogP 4.11, HBA 7, HBD 1, PSA 69.68, QED 0.68
Compound (SMILES): O=C(NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1
InChIKey: PGQDEXFPYGDLEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 440.9, ALogP 3.25, HBA 8, HBD 4, PSA 116.33, QED 0.43
Compound (SMILES): NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)c1ccccc1Br
InChIKey: QUZTWGZXAYXRIU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.18, ALogP 3.03, HBA 5, HBD 1, PSA 107.82, QED 0.28
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCN1C(=O)c1cccs1
InChIKey: OYPCVXOOJYYCLN-LBPRGKRZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.91, ALogP 4.25, HBA 5, HBD 1, PSA 62.3, QED 0.73
Compound (SMILES): Cc1cccc(C)c1N=C(S)NNc1ncc(C(F)(F)F)cc1Cl
InChIKey: XLOVQUILYISEHV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.82, ALogP 4.9, HBA 3, HBD 3, PSA 49.31, QED 0.31
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccccc2SC)N(C)C)cc1
InChIKey: XJKZSIPSUGQGEG-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 activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  473.3 nM (pChEMBL 6.324999809265137)
Descriptors: MW 344.48, ALogP 3.45, HBA 4, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1
InChIKey: SFDSGBWVDDDJEM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 458.32, ALogP 2.54, HBA 6, HBD 1, PSA 100.98, QED 0.53
Compound (SMILES): O=C/C(=C\Nc1ccc(Cl)cn1)c1nc2cc(Cl)ccc2o1
InChIKey: PSKHPGPCXWEARR-RMKNXTFCSA-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 334.16, ALogP 4.18, HBA 5, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): Nc1cc([N+](=O)[O-])ccc1Nc1ccc(O)cc1
InChIKey: GHAWCFLBCAMCRI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 245.24, ALogP 2.63, HBA 5, HBD 3, PSA 101.42, QED 0.33
Compound (SMILES): COc1ccccc1Cn1c(=S)[nH]c2ccc(Br)cc2c1=O
InChIKey: JCKQEJYBJXXCHT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.26, ALogP 3.88, HBA 4, HBD 1, PSA 47.02, QED 0.71
Compound (SMILES): O=C(NCCc1ccccc1)c1cnc2n(c1=O)CCS2
InChIKey: MQEPZTDNFBKHOA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 16564 nM (pChEMBL 4.78000020980835)
Descriptors: MW 301.37, ALogP 1.32, HBA 5, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): CCc1c(SCCC(=O)O)nc2ccccc2c1C
InChIKey: KCHLIHJLOJXXLN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 275.37, ALogP 3.67, HBA 3, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CCOc1ccc2nc(NC(=O)CCn3cccc3)sc2c1
InChIKey: CMLVDCLWZWDKLS-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 315.4, ALogP 3.53, HBA 5, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): COc1ccc(-c2n[nH]c(S)n2)cc1OC
InChIKey: GOAFWCLLGUXBRK-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 237.28, ALogP 1.78, HBA 5, HBD 2, PSA 60.03, QED 0.8
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCNC(=O)C2CC(=O)Nc2cc(Cl)ccc2Cl)c1
InChIKey: HZBVCLVIIMJLGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 449.34, ALogP 3.97, HBA 3, HBD 3, PSA 90.54, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccs3)cc2)c1C
InChIKey: KGILOXAYGSLBRK-KTKRTIGZSA-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 403.49, ALogP 3.96, HBA 7, HBD 2, PSA 101.3, QED 0.46
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3ccc4nc(O)c(O)nc4c3)CC2C)c1
InChIKey: XGPRAYPOYXDPAH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.49, ALogP 2.25, HBA 7, HBD 2, PSA 106.86, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)c(C#N)c(N)n2)o1
InChIKey: VUXMBFOATLUHLZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.3, ALogP 3.91, HBA 4, HBD 1, PSA 75.84, QED 0.78
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QWGMYAHITLXHNZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.8, ALogP 3.03, HBA 4, HBD 1, PSA 79.62, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(NC(=O)Cc3cccs3)c2)c1
InChIKey: BDGZXLIOAPMCOB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.44, ALogP 4.49, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc12
InChIKey: WSDFBFSWOPZBGJ-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 499.59, ALogP 3.1, HBA 7, HBD 2, PSA 118.06, QED 0.49
Compound (SMILES): NNc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: IGHKWXJZZLUSRS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 245.24, ALogP 1.2, HBA 6, HBD 4, PSA 113.16, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C)sc(-c2c(-c3ccc(OC)c(F)c3)[nH]c3c2c(=O)[nH]c(=O)n3C)c1O
InChIKey: RKZSVNDPLMJEEQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 473.48, ALogP 3.29, HBA 8, HBD 3, PSA 126.41, QED 0.38
Compound (SMILES): Cc1ccccc1Cn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MIFFODLOBTVTMT-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 429.52, ALogP 2.35, HBA 7, HBD 0, PSA 65.06, QED 0.5
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1
InChIKey: SVTVCGUMXIRBHX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.44, ALogP 3.23, HBA 8, HBD 1, PSA 91.41, QED 0.48
Compound (SMILES): OCCSc1n[nH]c(-c2ccccc2)n1
InChIKey: YSHMMLWNYHCGRB-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.28, ALogP 1.56, HBA 4, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)CC2NCCNC2=O)cc1
InChIKey: ZSGWYFPHRLVZOE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 247.3, ALogP 0.41, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): Br.Cc1cc(C)nc(SCc2csc(-c3ccccc3)n2)n1
InChIKey: YVOQMMWFFVINDF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.45, ALogP 4.51, HBA 5, HBD 0, PSA 38.67, QED 0.52
Compound (SMILES): Cc1cc(C)c(C(=O)CN2CCOCC2)c(C)c1.Cl
InChIKey: HQSIAVZDOWDQAY-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 247.34, ALogP 2.13, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C=CCN1CCN(C(=O)CCCc2ccccc2)CC1
InChIKey: DKXXEKLMOFAVQG-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 272.39, ALogP 2.34, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): Cc1cc(C)c2nc(SCCc3ccccc3)nc(C)c2c1
InChIKey: SWQVIKLVYJYMPB-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 308.45, ALogP 4.89, HBA 3, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): Oc1ccc2cccnc2c1
InChIKey: XCRPPAPDRUBKRJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): O=C(/C=C/Nc1ccc(Br)cc1F)c1ccccc1
InChIKey: IEXGWTPHFQBNAJ-CMDGGOBGSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 320.16, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Cc1cc(C)cc(OCC(O)CN2CC(C)OC(C)C2)c1.Cl
InChIKey: BJVCHEMWUMOZEC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.41, ALogP 2.15, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(F)cccc2F)cc1
InChIKey: FNRPACNUYHHHSO-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 370.38, ALogP 2.23, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1OC
InChIKey: DCMYSQPEALKPIF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.41, ALogP 3.57, HBA 6, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): COc1cc(C(=S)N2CCCCC2)ccc1O
InChIKey: WWPIFOBKKAFENH-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 251.35, ALogP 2.56, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): CC(Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCCN1CCOCC1
InChIKey: IYRHSWAOHIYAIM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.53, ALogP 2.81, HBA 7, HBD 1, PSA 85.17, QED 0.38
Compound (SMILES): O=C(C(Cc1ccccc1)n1cccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: JLZRQNWWPBMCIA-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 373.5, ALogP 3.62, HBA 3, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): CCc1cc2cccc(C)c2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: GSYJNCHTJBPSSQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 423.54, ALogP 3.78, HBA 5, HBD 0, PSA 66.65, QED 0.58
Compound (SMILES): Cc1cc(C)c2nc3s/c(=C\c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n3c2c1
InChIKey: JFRYLPFKWKOMBZ-ODLFYWEKSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 416.46, ALogP 4.03, HBA 6, HBD 1, PSA 84.81, QED 0.48
Compound (SMILES): COCc1nnc(NC(=O)CCc2ccccc2)s1
InChIKey: FAJLDNXFHXGZCJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.35, ALogP 2.26, HBA 5, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): CCc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(O)CCCC2=N1
InChIKey: CWYZXVDXVITKLA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.58, ALogP 5.62, HBA 7, HBD 2, PSA 103.94, QED 0.55
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1ccc2c(c1)OCO2
InChIKey: BQTOYYBCAABKMG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.48, ALogP 4.13, HBA 6, HBD 2, PSA 89.8, QED 0.64
Compound (SMILES): O=C(NC1(C(F)(F)F)NC(=O)N(Cc2cccnc2)C1=O)c1ccccc1Cl
InChIKey: XFUCJICKAALERA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 412.76, ALogP 2.48, HBA 4, HBD 2, PSA 91.4, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(Cn2c(S)nnc2-c2ccco2)cc1
InChIKey: LDCGHYZYWPXAHY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.4, ALogP 3.66, HBA 6, HBD 1, PSA 53.08, QED 0.73
Compound (SMILES): CSc1cccc(NCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: PFJSCMKJFCKOPR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.35, ALogP 3.93, HBA 4, HBD 1, PSA 55.17, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: WNFHYGFCSWHVJE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.41, ALogP 5, HBA 4, HBD 2, PSA 66.91, QED 0.54
Compound (SMILES): CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cc(Cl)c(OC)cc2OC)CC1
InChIKey: OKDQPLGJDSTPGN-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 473.96, ALogP 4.54, HBA 6, HBD 1, PSA 80.34, QED 0.66