lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3sc4c(c3C#N)CCCC4)nc21
InChIKey: GYFZJALGTMMDKX-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 490.66, ALogP 5.71, HBA 8, HBD 1, PSA 96.49, QED 0.33
Compound (SMILES): COCCN1CCN(C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1
InChIKey: SPFNSVDJLWQMNB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 393.92, ALogP 1.87, HBA 4, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccncc3)C2=O)cc1C
InChIKey: HMUAUSISSNDRLR-XNTDXEJSSA-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 379.38, ALogP 1.1, HBA 6, HBD 3, PSA 120.5, QED 0.42
Compound (SMILES): Cc1ccc(-c2nnc(O)c3ccccc23)cc1N
InChIKey: UYUAAZLOVVWDQP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 2, PSA 72.03, QED 0.65
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1
InChIKey: DYWFUMXKJLQOIC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 3.97, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): COc1ccccc1OCCNc1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIKey: FIZFQRGELLVZCI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.41, ALogP 2.93, HBA 7, HBD 1, PSA 86.1, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1
InChIKey: ZVPOLVCBBHBLRW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 299.37, ALogP 3.08, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): C=CCNC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: HLBSMQCLYMAFHY-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 272.26, ALogP 2.77, HBA 4, HBD 1, PSA 85.38, QED 0.51
Compound (SMILES): CC(C)c1ccccc1-n1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O
InChIKey: QXLGABDFWJAZGY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.61, ALogP 5.19, HBA 5, HBD 0, PSA 55.2, QED 0.3
Compound (SMILES): COc1cc(NC(=O)CSc2n[nH]c3c4cc(S(=O)(=O)NC(C)C)ccc4nc-3n2)cc(OC)c1OC
InChIKey: AHPFFWRAFJULQM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 546.63, ALogP 2.9, HBA 10, HBD 3, PSA 157.42, QED 0.25
Compound (SMILES): CCN(CC)c1ccc(N/C=C2/C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1
InChIKey: YFRDTLCUPHRUGB-JXAWBTAJSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.46, ALogP 3.42, HBA 5, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): C[C@H](NC(N)=O)C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: OGZWWIKVUFQSDD-ZDUSSCGKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 481.96, ALogP 1.97, HBA 6, HBD 4, PSA 142.86, QED 0.48
Compound (SMILES): Cc1nc(-c2nc(-c3c(C(=O)NNC(=O)Nc4cccc(Cl)c4)noc3C)cs2)cs1
InChIKey: BPEAWAGQVZSVPR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92451 nM (pChEMBL 4.033999919891357)
Descriptors: MW 474.96, ALogP 4.66, HBA 8, HBD 3, PSA 122.04, QED 0.37
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2ccc3nsnc3c2)C1
InChIKey: YCNKYQGKKLOHRJ-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 381.46, ALogP 3.51, HBA 7, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): Cn1nnnc1SCCCNCc1cc(Br)ccc1OCc1ccccc1
InChIKey: AAMDBHPARRHOIX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.39, ALogP 3.82, HBA 7, HBD 1, PSA 64.86, QED 0.38
Compound (SMILES): O=C1CC(C(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccccn2)CS1
InChIKey: LZADTHIOEYAMOE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.53, ALogP 3.63, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): CC(C)CC(=O)N1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: KDMLWPDHOVUEOT-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 378.56, ALogP 4.77, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)NCc1ccccc1)oc1ccccc12
InChIKey: KGCACXSWZYRARR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.44, ALogP 4.71, HBA 4, HBD 2, PSA 63.5, QED 0.51
Compound (SMILES): O=C(O)C1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: PEYXLBJMRVKEGX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 366.44, ALogP 1.55, HBA 4, HBD 1, PSA 94.99, QED 0.87
Compound (SMILES): CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1
InChIKey: NQJZQABLICCOHK-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 472.65, ALogP 1.02, HBA 6, HBD 1, PSA 91.42, QED 0.56
Compound (SMILES): COc1ccc(NCc2nnc(O)c3ccccc23)cc1
InChIKey: JLJKMKQREZGLTH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.31, ALogP 2.96, HBA 5, HBD 2, PSA 67.27, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)COC(=O)Cn2nnc3ccccc32)cc1
InChIKey: DGOGMETZGXHGBG-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 340.34, ALogP 1.62, HBA 7, HBD 1, PSA 95.34, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccccc3C)o2)c1
InChIKey: RIJREDFJPNNFFC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.58, ALogP 4.25, HBA 7, HBD 0, PSA 85.53, QED 0.34
Compound (SMILES): O=c1c(N2CCOCC2)coc2ccccc12
InChIKey: DBSFOQMKGXPWOB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 231.25, ALogP 1.63, HBA 4, HBD 0, PSA 42.68, QED 0.75
Compound (SMILES): O=c1c2cc(NC(=S)NCCCN3CCC(Cc4ccccc4)CC3)ccc2nc2n1CCCCC2
InChIKey: GWHHFRPVMDSYAW-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.72, ALogP 4.75, HBA 5, HBD 2, PSA 62.19, QED 0.36
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)CC(C)O1
InChIKey: XZRLCYJDDBDQPV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.51, ALogP 1.5, HBA 6, HBD 1, PSA 93.53, QED 0.7
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c1
InChIKey: QCKSXHOIXVKAHA-INIZCTEOSA-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 432.55, ALogP 4.49, HBA 7, HBD 1, PSA 97.56, QED 0.7
Compound (SMILES): CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)NC(c2ccco2)=N1
InChIKey: ZSODHQBFQAGQMY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.2, ALogP 3.29, HBA 4, HBD 1, PSA 61.32, QED 0.81
Compound (SMILES): CCCCSc1nc(O)cc(C(=O)O)n1
InChIKey: NUBJVMLEUWMEQU-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 228.27, ALogP 1.77, HBA 5, HBD 2, PSA 83.31, QED 0.45
Compound (SMILES): COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NCCN(C)C.Cl
InChIKey: OYWNLVXEUCYUGL-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 356.51, ALogP 3.45, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1c1ccccn1
InChIKey: VHJFPVGWUWCBIB-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 57533 nM (pChEMBL 4.239999771118164)
Descriptors: MW 359.39, ALogP 3.62, HBA 5, HBD 1, PSA 63.69, QED 0.77
Compound (SMILES): COc1ccc(Nc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)s2)cc1
InChIKey: LCUPIHRFINATRG-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 427.51, ALogP 3.37, HBA 8, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(C)c(O)ccc23)cc1
InChIKey: PRLPBOOVTNGOJN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): OCCCNc1nc(-c2ccc(Cl)cc2)nnc1-c1ccccc1
InChIKey: GUISEDJEYODVAX-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 340.81, ALogP 3.65, HBA 5, HBD 2, PSA 70.93, QED 0.67
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: AGGWNFLVAPHRRO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.51, ALogP 2.82, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CC1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)CC1
InChIKey: GLMZMHRCDHQDHQ-NBVRZTHBSA-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 354.48, ALogP 3.78, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)c1cc(C)n(Cc2ccco2)c1C
InChIKey: DUNPAYSIWIBJPH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 382.42, ALogP 3.58, HBA 7, HBD 0, PSA 83.56, QED 0.44
Compound (SMILES): Cc1ccc(CSCC(=O)N2CCOCC2)cc1
InChIKey: VVGDOHZRNALGMX-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 265.38, ALogP 2.09, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)c2ccccc2)N2CCc3ccccc32)cc1
InChIKey: DSQSWYFWCBYNIY-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 385.51, ALogP 4.29, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COc3ccc(OC)cc3)ccc21
InChIKey: TZAKEKXJLXVXPW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.44, ALogP 4.84, HBA 4, HBD 1, PSA 52.49, QED 0.53
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CCc2ccccc2-3)c1C
InChIKey: MIGYRWMGCZAJGU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.49, ALogP 4.86, HBA 5, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): Cc1ccc(Cl)cc1-n1c(=O)cc(N2CC(C)OC(C)C2)[nH]c1=O
InChIKey: DMFFTJYOPSSREU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.82, ALogP 2.1, HBA 5, HBD 1, PSA 67.33, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(OC)c1
InChIKey: RCHWQCWOSAVRFD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.36, ALogP 2.24, HBA 7, HBD 1, PSA 128.08, QED 0.43
Compound (SMILES): CCCCCC(=O)O[C@@]1(C(C)=O)CCC2C3CCC4=CC(=O)CC[C@@]4(C)C3CC[C@]21C
InChIKey: DOMWKUIIPQCAJU-YSQOMOQUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.61, ALogP 5.97, HBA 4, HBD 0, PSA 60.44, QED 0.39
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)OCc1ccccc1
InChIKey: XTQZNNAKYAMJIM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.53, ALogP 3.87, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): Fc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: PNOFVTHZVLYOFR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 212.23, ALogP 3.14, HBA 2, HBD 0, PSA 17.3, QED 0.61
Compound (SMILES): Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1
InChIKey: AVQCKIYTWRSFBC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.53, ALogP 4.59, HBA 3, HBD 1, PSA 62.55, QED 0.78
Compound (SMILES): c1ccc2[nH]c(CN3CCN(c4ncnc5c4oc4ccccc45)CC3)nc2c1
InChIKey: YJOVISWECAGURX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.44, ALogP 3.57, HBA 6, HBD 1, PSA 74.08, QED 0.51
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1
InChIKey: FSYNNNKSXPSBQQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 380.36, ALogP 2.88, HBA 7, HBD 1, PSA 116.36, QED 0.4
Compound (SMILES): CCCCNC1=N/C(=C\c2ccco2)C(=O)N1c1ccccc1
InChIKey: UKVJXZSKMZXSLF-SSZFMOIBSA-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 309.37, ALogP 3.41, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: BMEZXYVVZHAQJM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.42, ALogP 4.72, HBA 4, HBD 1, PSA 64.24, QED 0.52
Compound (SMILES): O=C(CC(=O)c1ccccc1)Nc1ccccc1C(F)(F)F
InChIKey: BNRFXWSJKVJVOF-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 307.27, ALogP 3.92, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): CC(=O)c1ccc2c(ccc3ccccc32)c1
InChIKey: CWILMKDSVMROHT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 220.27, ALogP 4.2, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NCc2ccco2)cc1
InChIKey: NOQFQDXWZBFMBW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.39, ALogP 1.82, HBA 4, HBD 3, PSA 97.69, QED 0.46
Compound (SMILES): CCCCN=C(S)NNC(=O)c1csc(C(C)C)c1
InChIKey: NSAJSIBOZIQZFR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.47, ALogP 3.19, HBA 3, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): CCC(C)NC(=O)CC1Oc2ccc(C)cc2NC1=O
InChIKey: HTCCYMQGHGBMBD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.34, ALogP 2, HBA 3, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(Cl)c1
InChIKey: BQVXYHYXISZSEZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.7, ALogP 3.98, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1cccnc1
InChIKey: MAMOXQWWQNHBGJ-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 405.46, ALogP 2.18, HBA 7, HBD 1, PSA 91.04, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)C3COc4ccccc4C3)CC2)cc1
InChIKey: DUHNRTYFGFKJOF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.53, ALogP 2.57, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): CCOC(=O)c1c(N)sc(C(N)=O)c1C
InChIKey: KZNNKLUXBNFFLZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.27, ALogP 0.91, HBA 5, HBD 2, PSA 95.41, QED 0.75
Compound (SMILES): O=C(NNC(=O)c1sc2cccc(Cl)c2c1Cl)Nc1ccccc1
InChIKey: BCMGBXQJCYJNDD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.26, ALogP 4.67, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnc(C)s1
InChIKey: HERHMTCBTODTJA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.54, ALogP 4.38, HBA 9, HBD 1, PSA 94.32, QED 0.44
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cc(-c3ccccc3)on2)c1
InChIKey: TUQHYPWNPZBPFM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.31, ALogP 3.61, HBA 4, HBD 2, PSA 75.36, QED 0.72
Compound (SMILES): COc1cnn(-c2ccc(Br)cc2)c(=O)c1SCc1ccccc1
InChIKey: HIUVQFVFONRWRC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.3, ALogP 4.3, HBA 5, HBD 0, PSA 44.12, QED 0.6
Compound (SMILES): CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCc2ccc(Cl)cc2)CC1
InChIKey: JEZAXUPIQQBEKL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 500.06, ALogP 4.58, HBA 4, HBD 1, PSA 78.84, QED 0.63
Compound (SMILES): Cc1ccc(Cn2c(SCc3ccc(C(=O)NC4CCCC4)cc3)nc3ccncc32)cc1
InChIKey: UQDYRKDCMQZFCG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.62, ALogP 5.75, HBA 5, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): Clc1ccc(-c2nnc(CNC3CC3)o2)cc1
InChIKey: VOLNNXCXRJEBDK-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 249.7, ALogP 2.64, HBA 4, HBD 1, PSA 50.95, QED 0.91
Compound (SMILES): COc1cccc(-c2cn3nc4c(nc3n2)CCCC4)c1
InChIKey: ZOJSZSDGBQWSAP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.33, ALogP 2.68, HBA 5, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): CCc1ccc(-c2cc3c(N4CCN(c5ccccc5)CC4)nccn3n2)cc1
InChIKey: QYTDKPBFXJTQNO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.5, ALogP 4.29, HBA 5, HBD 0, PSA 36.67, QED 0.53
Compound (SMILES): O=C(NC1CCCC1)c1[nH]nc2ccccc12
InChIKey: FNZMVFKUZBGPEN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 229.28, ALogP 2.24, HBA 2, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1
InChIKey: DTTDVOXGZPVSPR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.42, ALogP 3.94, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N(C)C)cc2)CC1
InChIKey: CJJHMSWSJNGSFN-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 427.53, ALogP 2.47, HBA 6, HBD 0, PSA 88.4, QED 0.64
Compound (SMILES): O=C(O)C1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1
InChIKey: BNSZEIKEMYRUBM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.41, ALogP 4.34, HBA 5, HBD 1, PSA 79.46, QED 0.58
Compound (SMILES): O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(Cl)cc1Cl
InChIKey: ASQNXHPXQLGCKW-PXNMLYILSA-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 344.2, ALogP 4.47, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(C(C)C)cc3)c(=O)c1n2C
InChIKey: LFMUGBACJPNUBD-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 351.48, ALogP 4.43, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): CCOc1ccc(-c2nnc3sc(COc4ccc(C)cc4)nn23)cc1
InChIKey: AOKUAEKEKQLBJW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.45, ALogP 4.14, HBA 7, HBD 0, PSA 61.54, QED 0.51
Compound (SMILES): CCCCC[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1
InChIKey: SKTAXLGZKZBCRV-LADGPHEKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.57, ALogP 4.56, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)cc1
InChIKey: NDJJHIQTJPVCDV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.56, ALogP 4.9, HBA 8, HBD 1, PSA 111.64, QED 0.33
Compound (SMILES): CC1(C)Cc2c(sc3nc(-c4cc5ccccc5o4)n(N)c(=O)c23)CO1
InChIKey: WMEOCNKSJMNJBG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.43, ALogP 3.44, HBA 7, HBD 1, PSA 83.28, QED 0.52
Compound (SMILES): Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccco3)co2)n1
InChIKey: GGUFJGZUPKRGKI-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12332.05 nM (pChEMBL 4.908999919891357)
Descriptors: MW 358.38, ALogP 3.15, HBA 8, HBD 0, PSA 95.43, QED 0.39
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3OC)c(C)o2)cc1
InChIKey: QKIAEONPMQTXPT-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 444.51, ALogP 2.9, HBA 7, HBD 1, PSA 107.73, QED 0.54
Compound (SMILES): O=C(CSc1nc2ccccc2n1Cc1c(F)cccc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIKey: AAOSWJWAEAOLOW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 513.01, ALogP 5.46, HBA 5, HBD 0, PSA 41.37, QED 0.32
Compound (SMILES): COc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCOCC3)c(O)nc2c1
InChIKey: ZJAZJENZXBKVMH-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 426.48, ALogP 1.54, HBA 10, HBD 1, PSA 107.65, QED 0.63
Compound (SMILES): CC(C)NC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)O
InChIKey: ROLPOLNDPIEXSR-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 356.35, ALogP 3.08, HBA 5, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIKey: KQGVRGDHAKMXDY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.83, ALogP 3.51, HBA 5, HBD 0, PSA 49.58, QED 0.71
Compound (SMILES): O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1cnccn1
InChIKey: MRLKXHSOWPMBFD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.36, ALogP 1.45, HBA 4, HBD 2, PSA 83.98, QED 0.81
Compound (SMILES): Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccc(C)o3)sc2c1.O=C(O)C(=O)O
InChIKey: QUAOYUCADAJOBQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 420.45, ALogP 4.88, HBA 7, HBD 1, PSA 96.78, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: OIPKGCISCIBPRZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.52, ALogP 3.52, HBA 4, HBD 2, PSA 102.15, QED 0.49