lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Oc1cccc(Oc2ccccc2)c1)N1CCOCC1
InChIKey: CDZAYIXPPFOQCK-UHFFFAOYSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 299.33, ALogP 3.31, HBA 4, HBD 0, PSA 48, QED 0.87
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)NCc1ccccn1
InChIKey: LHJLGHGHHDKLMY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.34, ALogP 1.98, HBA 5, HBD 2, PSA 88, QED 0.75
Compound (SMILES): COC(=O)c1c[nH]nc1N=C(S)Nc1ccc(C)cc1Cl
InChIKey: SUMNGRNBLMGRFN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.79, ALogP 3.19, HBA 4, HBD 3, PSA 79.37, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(Cl)c3)Cc3ccccc3)CC2)cc1
InChIKey: QOAOLXNQRNEWOD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 527.09, ALogP 4.7, HBA 4, HBD 0, PSA 66.92, QED 0.41
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12
InChIKey: MMDUKUSNQNWVET-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 564.5, ALogP -1.75, HBA 14, HBD 10, PSA 250.97, QED 0.17
Compound (SMILES): CC1(C)Cc2c(C#N)c(NCC3CCCO3)nc(-c3ccco3)c2CO1
InChIKey: PKIMSFACWMKGFN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.42, ALogP 3.66, HBA 6, HBD 1, PSA 80.31, QED 0.9
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)o1
InChIKey: CTSKFMRSRFSGHX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.3, ALogP 2.98, HBA 4, HBD 1, PSA 75.84, QED 0.85
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)n1
InChIKey: ASDUIJPFESTTKK-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 330.45, ALogP 4.24, HBA 3, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): CC(=O)C1=C(c2ccccc2)N=C(S)NC1c1ccc(O)c(O)c1
InChIKey: WVYIAAZJUCFFLU-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 340.4, ALogP 3.03, HBA 5, HBD 4, PSA 81.92, QED 0.51
Compound (SMILES): CCOC(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O
InChIKey: GMBCSPMZOCHMBO-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 339.39, ALogP 3.17, HBA 5, HBD 0, PSA 65.37, QED 0.81
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2OC)cc1
InChIKey: JMUPOFNEPGODLG-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 21620 nM (pChEMBL 4.670000076293945)
Descriptors: MW 567.67, ALogP 3.69, HBA 9, HBD 3, PSA 159.1, QED 0.33
Compound (SMILES): CC1CCCN(C(S)=Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)C1
InChIKey: WEEFQLSLADWDOS-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 370.52, ALogP 3.77, HBA 4, HBD 1, PSA 50.49, QED 0.47
Compound (SMILES): Cc1ccnc(NC(=O)CCC2COc3ccccc3O2)c1
InChIKey: KBZCPAZVSMEJRI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.34, ALogP 2.95, HBA 4, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3Br)cc2N)cc1
InChIKey: CPUHHOCTGBTSAV-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 452.29, ALogP 2.69, HBA 8, HBD 1, PSA 113.51, QED 0.59
Compound (SMILES): CCOc1cc(CN2CCN(c3ccc(C(C)=O)cc3)CC2)ccc1OC
InChIKey: OSEPQEMPSJZRRF-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 368.48, ALogP 3.62, HBA 5, HBD 0, PSA 42.01, QED 0.7
Compound (SMILES): CN(C)C(CNC(=O)c1ccc2[nH]cnc2c1)c1ccccc1
InChIKey: LSSKTPQCQYJEKU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.39, ALogP 2.6, HBA 3, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): CCC(C)N1C(=O)/C(=C\NC(C)c2ccccc2)C(=O)NC1=S
InChIKey: KTLGVBLLQAZAKD-UVTDQMKNSA-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 331.44, ALogP 2.26, HBA 4, HBD 2, PSA 61.44, QED 0.49
Compound (SMILES): CCC(C)(C)C1CCC(=NN=C(S)Nc2ccccc2)CC1
InChIKey: QNSVGXBALOLKTR-SILNSSARSA-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 317.5, ALogP 5.37, HBA 2, HBD 2, PSA 36.75, QED 0.33
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: WIMKGPQDHXJJRN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.47, ALogP 3.52, HBA 6, HBD 0, PSA 59.71, QED 0.54
Compound (SMILES): O=C(NCc1cccs1)c1cc2c(s1)CCCC2
InChIKey: DMGLLAVFSIJVKS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.41, ALogP 3.62, HBA 3, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ccsc2c1=O)NC1CCCCCC1
InChIKey: CPJLYURHVVPBMP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.4, ALogP 1.59, HBA 5, HBD 2, PSA 83.96, QED 0.84
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3ccccc3)n2)cc1OC
InChIKey: HBWYKNNQDDNRRK-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 466.54, ALogP 2.55, HBA 8, HBD 1, PSA 111.47, QED 0.46
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCCN(C)C)C(=O)Nc3cccc(Cl)c3)cc2c1
InChIKey: GBGNDDHCIPNWDB-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 24943 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.95, ALogP 4.89, HBA 4, HBD 2, PSA 68.7, QED 0.56
Compound (SMILES): C=CCn1c(SCc2ccccc2Cl)nnc1-c1sc2nc(C)cc(C)c2c1N
InChIKey: RJRDYSWDEWFMOM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 442.01, ALogP 5.89, HBA 7, HBD 1, PSA 69.62, QED 0.3
Compound (SMILES): CCOC(=O)c1cc(C#N)c(SCC(=O)O)nc1O
InChIKey: KZOBIVWPAVICID-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.28, ALogP 1.01, HBA 7, HBD 2, PSA 120.51, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CSc2nc[nH]n2)c([N+](=O)[O-])c1
InChIKey: AYRNDZCWAYEJPK-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 16970 nM (pChEMBL 4.769999980926514)
Descriptors: MW 309.31, ALogP 1.45, HBA 7, HBD 2, PSA 123.04, QED 0.47
Compound (SMILES): Cc1cc(C(=O)NCc2nc(-c3ccccc3)no2)ccc1[N+](=O)[O-]
InChIKey: PYEIJOLAPRZNLU-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 338.32, ALogP 2.88, HBA 6, HBD 1, PSA 111.16, QED 0.57
Compound (SMILES): O=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)NC1=NCCS1
InChIKey: IBNLSALRBMLBEI-NTMALXAHSA-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 367.48, ALogP 2.39, HBA 7, HBD 1, PSA 78.84, QED 0.83
Compound (SMILES): Cc1c2c(nc3ccccc13)CCC(C)C2.Cl
InChIKey: BTAUBDQCMGIQOA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 211.31, ALogP 3.67, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Cc1nc(NC(=O)c2ccc3c(c2)OCO3)ccc1Br
InChIKey: ZSQCOOJZBFCFLP-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 335.16, ALogP 3.13, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1C.[Br-]
InChIKey: DCOJCPQZWMVZLV-UHFFFAOYSA-M
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  13818.48 nM (pChEMBL 4.860000133514404)
Descriptors: MW 305.2, ALogP 3.24, HBA 1, HBD 0, PSA 20.95, QED 0.63
Compound (SMILES): CCO.N#CC1=C(N)OC2=C(CC/C2=C\c2ccccc2Cl)C1c1ccccc1Cl
InChIKey: ADCNYPCMZJMRFF-JHGYPSGKSA-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 395.29, ALogP 5.93, HBA 3, HBD 1, PSA 59.04, QED 0.69
Compound (SMILES): Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCCc1ccccc1
InChIKey: MXITZLMRWBNQGT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.57, ALogP 2.69, HBA 8, HBD 1, PSA 81.81, QED 0.43
Compound (SMILES): C=CCSc1nnc(-c2cc3c(-c4ccccc4)nn(C)c3s2)n1C
InChIKey: IFYKGIQCQLTSLI-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 367.5, ALogP 4.38, HBA 7, HBD 0, PSA 48.53, QED 0.39
Compound (SMILES): CCCCn1c(C)c(C(=O)OCC)c2c(CN3CCOCC3)c(O)ccc21
InChIKey: LTXPBGBIDBMBJM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.48, ALogP 3.46, HBA 6, HBD 1, PSA 63.93, QED 0.75
Compound (SMILES): CC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1
InChIKey: QAMLFHUAOAAVML-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.28, ALogP 2.18, HBA 4, HBD 2, PSA 73.13, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCc2ccccc2Cl)cc1
InChIKey: ODSYRNSAOUZVNV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.75, ALogP 3.66, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)CC1
InChIKey: DHPNILFNRGTKHL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.49, ALogP 1.66, HBA 8, HBD 1, PSA 134.94, QED 0.7
Compound (SMILES): O=C(O)CCCn1nc(-c2ccccc2)c2ccccc21
InChIKey: UUKDWBQHMNJNMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.33, ALogP 3.57, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): CNC(=S)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: LKPOXZKRWJOAIR-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 294.38, ALogP 3.21, HBA 3, HBD 2, PSA 49.84, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2C)c1
InChIKey: YCZZQOZVGIQFNS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 450.61, ALogP 1.32, HBA 5, HBD 0, PSA 73.4, QED 0.69
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
InChIKey: YHWNASRGLKJRJJ-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 = 3162277.7 nM (pChEMBL 2.5)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): O=C(O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIKey: CEWNGHCLOILHLU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.32, ALogP 2.11, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)o1
InChIKey: KZXXDAVPTMRHCO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.34, ALogP 3.46, HBA 3, HBD 2, PSA 79.54, QED 0.91
Compound (SMILES): CC1=NN(c2ccc(C)cc2C)C(=O)C1C(c1ccccc1)C1C(=O)N(c2ccc(C)cc2C)N=C1C
InChIKey: LJOKOQCZARJUNC-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 492.62, ALogP 6.08, HBA 4, HBD 0, PSA 65.34, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(Cc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: SAZDSSXYJMGVCH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 422.47, ALogP 3.4, HBA 7, HBD 0, PSA 88.77, QED 0.49
Compound (SMILES): CCOc1ccc(-c2cc(C)[n+](CCc3ccc(OC)c(OC)c3)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WAEPZCKDPPOSOI-UHFFFAOYSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.64, ALogP 6.67, HBA 4, HBD 0, PSA 40.8, QED 0.22
Compound (SMILES): CCN(c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1)S(=O)(=O)c1ccccc1
InChIKey: SZYUMEQASWYGJJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530.56, ALogP 0.69, HBA 11, HBD 1, PSA 160, QED 0.29
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1snnc1-c1ccccc1
InChIKey: GBVYDHSHLMCCLB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.37, ALogP 3.18, HBA 5, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): CC(C)Oc1ccc(/C=C/C(=O)NCC2COc3ccccc3O2)cc1
InChIKey: AJJBBFYAASSTLA-FMIVXFBMSA-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 353.42, ALogP 3.44, HBA 4, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): O=C(CCSCc1ccc(Cl)cc1)NCc1cccs1
InChIKey: PBSIWIYJMHDRDZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.89, ALogP 4.34, HBA 3, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)c2cccnc2)cc1
InChIKey: ZPZSCXGHXLYBKH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.37, ALogP 1.04, HBA 5, HBD 3, PSA 92.35, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIKey: BFTPSLRKCGNHHE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 462.55, ALogP 1.62, HBA 7, HBD 2, PSA 100.21, QED 0.66
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCCOc2ccccc2)CC1
InChIKey: XHJQSSKKHRXRPS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.4, ALogP 2.65, HBA 4, HBD 0, PSA 55.84, QED 0.57
Compound (SMILES): O=C1SCC(c2ccc(Cl)cc2Cl)=NN1Cc1nnc(-c2ccccc2)o1
InChIKey: KQWZYIZDIUVUJE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.29, ALogP 5.12, HBA 6, HBD 0, PSA 71.59, QED 0.59
Compound (SMILES): c1ccc2c(c1)nc(Nc1ccc(N3CCCCC3)cc1)c1nncn12
InChIKey: DPCDYAJZWZZHBK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.42, ALogP 4.01, HBA 6, HBD 1, PSA 58.35, QED 0.61
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C)n4)CC3)cc2CC1C
InChIKey: ZPAYMUICEUBHNQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.57, ALogP 2.73, HBA 5, HBD 1, PSA 99.68, QED 0.76
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
InChIKey: QUVQWNWXEZMMEH-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 449.62, ALogP 3.15, HBA 5, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): CC(C)CCn1c(=O)c2ccccc2n2c(S)nnc12
InChIKey: CDNKKHCCJLPULM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.38, ALogP 2.38, HBA 6, HBD 1, PSA 52.19, QED 0.75
Compound (SMILES): CCCC1C(C#N)=C(N)Oc2[nH]nc(C(C)(C)C)c21
InChIKey: QTTHRHXOTSDFHQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1695 nM (pChEMBL 5.769999980926514)
Descriptors: MW 260.34, ALogP 2.68, HBA 4, HBD 2, PSA 87.72, QED 0.86
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1cccc(C(C)=O)c1
InChIKey: RPYXURSFMWLPAE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.35, ALogP 3.38, HBA 5, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2)sc2nc3c(c(-c4ccco4)c12)CCCC3
InChIKey: HPBWTTVTWHQOBC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.48, ALogP 5.27, HBA 5, HBD 2, PSA 81.15, QED 0.5
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC(CC(C)C)C2=O)c(C)n1-c1ccccc1F
InChIKey: UIFVDCHRXIUYTE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.44, ALogP 3.38, HBA 4, HBD 1, PSA 71.41, QED 0.61
Compound (SMILES): CCCSC1=C(C#N)C(c2ccc(OC)cc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: UKWCSJPISRTTKC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.53, ALogP 5.74, HBA 5, HBD 1, PSA 65.61, QED 0.7
Compound (SMILES): O=C(Nc1ncccc1O)c1ccc(Oc2ccccc2)cc1
InChIKey: HDVVWQQDMUWDIT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.32, ALogP 3.83, HBA 4, HBD 2, PSA 71.45, QED 0.77
Compound (SMILES): Cc1nc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)ccc1Br
InChIKey: DBKAUIYGVNNSIB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.28, ALogP 5.18, HBA 4, HBD 1, PSA 72.2, QED 0.45
Compound (SMILES): O=C(Nc1ccn(Cc2ccc(F)cc2)n1)c1ccncc1
InChIKey: JQOVXEHJEDLNEV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.31, ALogP 2.72, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): O=C(CSc1cccc2cccnc12)OCC(=O)c1ccc(Br)cc1
InChIKey: RNDQMMHEPVDQDP-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 416.3, ALogP 4.52, HBA 5, HBD 0, PSA 56.26, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
InChIKey: CKMADLMOLKWWSW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.52, ALogP 2.02, HBA 7, HBD 0, PSA 106.36, QED 0.51
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(OC)cc1
InChIKey: REBJBCDRPIQQEE-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.55, ALogP 3.96, HBA 8, HBD 2, PSA 107.95, QED 0.33
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1c(C)n[nH]c1O
InChIKey: OETSMWAIDPRSGQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.27, ALogP 4.91, HBA 5, HBD 4, PSA 110.96, QED 0.38
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccs1)N1CCN(Cc2cccnc2)CC1
InChIKey: SSSFBMUDARIVOZ-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 287.39, ALogP 2.1, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C)C(=O)NC3CCCC3)n2)cc1OC
InChIKey: AFFSYQNBVLOHMA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.61, ALogP 2.89, HBA 9, HBD 1, PSA 111.47, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc(Br)o1
InChIKey: QYYSOTGPGNSGQH-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 314.57, ALogP 3.63, HBA 2, HBD 1, PSA 42.24, QED 0.94
Compound (SMILES): CCCC(=O)N(CCc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: QIEBFLCHNHPKEK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.43, ALogP 3.71, HBA 4, HBD 1, PSA 66.32, QED 0.71
Compound (SMILES): Cc1sc2nc(CN3CCCC3)nc(N3CCN(C(=O)c4ccco4)CC3)c2c1C
InChIKey: IFVDIDRRJBOMQA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.56, ALogP 3.46, HBA 7, HBD 0, PSA 65.71, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3n2)cc1
InChIKey: KBGGOKIGTSIMGV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.36, ALogP 3.95, HBA 6, HBD 1, PSA 81.66, QED 0.53
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1
InChIKey: ZYSYQCXIEBEDFD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.48, ALogP 3.43, HBA 8, HBD 2, PSA 127.58, QED 0.41
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(C)cc3)on2)C1
InChIKey: YPNBBSPAPLQAFB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP 3.07, HBA 5, HBD 0, PSA 72.64, QED 0.8
Compound (SMILES): CCCCCC1CC(CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIKey: WORCYIYHCAMEQJ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 393.47, ALogP 3.31, HBA 6, HBD 2, PSA 110.57, QED 0.23
Compound (SMILES): Cn1cc(CNCc2c[nH]nc2-c2ccc(F)cc2)c(-c2ccc3c(c2)OCCO3)n1
InChIKey: LWSYKNQDOWBAJG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 419.46, ALogP 3.68, HBA 6, HBD 2, PSA 76.99, QED 0.5
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIKey: PNTYXJYCTNQGMX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 43218 nM (pChEMBL 4.360000133514404)
Descriptors: MW 389.35, ALogP 1.45, HBA 7, HBD 3, PSA 156.51, QED 0.4
Compound (SMILES): CCCc1nnc(NC(=O)C(CC)OC(=O)c2cc(C)nc3ccccc23)s1
InChIKey: BJFXPHSMZZKTJG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 398.49, ALogP 3.92, HBA 7, HBD 1, PSA 94.07, QED 0.61
Compound (SMILES): Cn1c(=O)c(C(=O)COc2ccc(C#N)cc2)c(N)n(Cc2ccccc2)c1=O
InChIKey: FVBDGWCLWDOGFC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.4, ALogP 1.31, HBA 8, HBD 1, PSA 120.11, QED 0.63
Compound (SMILES): Cc1nc(SCCC(=O)O)c2ccccc2n1
InChIKey: BWOVZKBKWYSBAR-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 248.31, ALogP 2.51, HBA 4, HBD 1, PSA 63.08, QED 0.66
Compound (SMILES): COC(=O)C1=[N+]([O-])OC(C(=O)OC)C1c1c[nH]c2ccccc12
InChIKey: GGDHLOFDJQLUTD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.29, ALogP 0.86, HBA 6, HBD 1, PSA 103.69, QED 0.66
Compound (SMILES): Cc1nn(C)c(C)c1/C=C1/CC2C3CC=C4CC(O)CCC4(C)C3CCC2(C)C1=O
InChIKey: LLACSJNGOUDMMQ-ATVHPVEESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.59, ALogP 4.92, HBA 4, HBD 1, PSA 55.12, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIKey: UCBMQRQGVHKGBE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.48, ALogP 2.09, HBA 7, HBD 1, PSA 119.08, QED 0.49
Compound (SMILES): CN=C(NC)SCc1nc(O)c2sccc2n1.Cl
InChIKey: YCOKKIJIEXKQKD-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 268.37, ALogP 1.84, HBA 6, HBD 2, PSA 70.4, QED 0.64
Compound (SMILES): Fc1ccc(-c2nc(-c3cnccn3)no2)c(Cl)c1
InChIKey: UZPLBNVRQRJTAB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.66, ALogP 2.99, HBA 5, HBD 0, PSA 64.7, QED 0.72
Compound (SMILES): CCCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O
InChIKey: BMBUFSGURLFLPU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.34, ALogP 2.1, HBA 4, HBD 1, PSA 71.93, QED 0.58