lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)NC(c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12
InChIKey: PHIORMIWMSGPNH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.4, ALogP 4.32, HBA 4, HBD 2, PSA 92.47, QED 0.52
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCC2)o1)c1cccc(F)c1
InChIKey: OUPWYEZGLXGOCJ-QINSGFPZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.35, ALogP 4.47, HBA 3, HBD 0, PSA 40.17, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccccc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: GLVAIKAHDLWBCH-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 414.44, ALogP 2.2, HBA 6, HBD 0, PSA 101.06, QED 0.43
Compound (SMILES): O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NC1CCCCC1
InChIKey: WBYMZMFKVFPLLY-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 366.49, ALogP 4.38, HBA 4, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): O=C(CSc1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1
InChIKey: ZUPCFAAFKBRFHF-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 416.52, ALogP 5.57, HBA 2, HBD 1, PSA 36.1, QED 0.44
Compound (SMILES): COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1ccc(C)c(C)c1
InChIKey: PMFAIKBIOILJFE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.43, ALogP 4.44, HBA 7, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN3CCN(C)CC3)c12
InChIKey: HJZRMYRSMHLBMM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.44, ALogP 2.12, HBA 6, HBD 1, PSA 57.94, QED 0.86
Compound (SMILES): COc1ccccc1CN(CC(=O)NCc1ccco1)C(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: AGIFALHCQZDFTE-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 485.56, ALogP 2.22, HBA 6, HBD 2, PSA 117.95, QED 0.43
Compound (SMILES): Clc1ccccc1OCCCCN1CCNCC1.O=C(O)C(=O)O
InChIKey: WDJMBIPSCCVOAC-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 268.79, ALogP 2.4, HBA 3, HBD 1, PSA 24.5, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: NUMRVSWVFSMBHI-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 410.95, ALogP 2.51, HBA 4, HBD 2, PSA 78.67, QED 0.76
Compound (SMILES): Cc1ccc(Cn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: YRIPMJIUOGUPRQ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 269.13, ALogP 2.91, HBA 3, HBD 0, PSA 34.89, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: FSLGRBRKNHOUFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.3, ALogP 2.97, HBA 5, HBD 2, PSA 95.94, QED 0.73
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2cccc(C)c2)c1
InChIKey: MNFHOBFSYCPUHO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.39, ALogP 3.32, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CN(C)c1ccc(-c2cncnc2NCc2cccnc2)cc1
InChIKey: VRTLXPYNFWQBOA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.39, ALogP 3.22, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): COc1ccc2c(C)nc(Nc3nc(O)cc(-c4ccccc4)n3)nc2c1
InChIKey: NVMIBYLXLVBCEV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.39, ALogP 3.85, HBA 7, HBD 2, PSA 93.05, QED 0.57
Compound (SMILES): O=C(OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1
InChIKey: OEGGZQBWMRWYFF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.79, ALogP 4.58, HBA 4, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSc1nc(O)c(C#N)c(-c2ccccc2)n1
InChIKey: PVSZILJUJHCSJB-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 481.53, ALogP 3.75, HBA 10, HBD 3, PSA 162.08, QED 0.12
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(CCCN2CCOCC2)c1=O
InChIKey: CGOOBMZFTRIDGR-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.39, ALogP 0.6, HBA 8, HBD 0, PSA 92.63, QED 0.63
Compound (SMILES): Oc1ccc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIKey: HGXUDGMVRNJQAZ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  48310 nM (pChEMBL 4.315999984741211)
Descriptors: MW 339.83, ALogP 3.92, HBA 4, HBD 1, PSA 39.6, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)c2cnsn2)c1
InChIKey: QHITXHNQOFYRKM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.27, ALogP 1.8, HBA 5, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): Cc1cnc(C)c(N(C)N=C(S)Nc2ccccc2)n1
InChIKey: YWOZYOCRBNFABL-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 287.39, ALogP 2.84, HBA 4, HBD 2, PSA 53.41, QED 0.39
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)N(C)C
InChIKey: YAHHFWGBZGKXKT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.48, ALogP 3.46, HBA 6, HBD 2, PSA 83.81, QED 0.62
Compound (SMILES): c1ccc2c(NC3=NCCS3)cccc2c1
InChIKey: OPHJVMLHMZPRDG-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 228.32, ALogP 3.35, HBA 3, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCN(c3nc4cc(C)ccc4cc3C#N)CC2)cc1
InChIKey: ADZSGAYQELWUNZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.54, ALogP 3.62, HBA 5, HBD 0, PSA 77.3, QED 0.65
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CCN(C)C2
InChIKey: ASUTZQLVASHGKV-IFIJOSMWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C(NC1CCCC1)c1cccnc1N1CCCCCC1
InChIKey: XLRBTFVOCRGCSN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.41, ALogP 3.13, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): COCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCC(=O)CC(=O)OC)nc2c1
InChIKey: IBHGFONDAXSBRI-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 = 100 nM (pChEMBL 7)
Descriptors: MW 497.57, ALogP 2.24, HBA 9, HBD 1, PSA 116.59, QED 0.13
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1
InChIKey: QSRAKGRKWAZBLN-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  6690 nM (pChEMBL 5.175000190734863)
Descriptors: MW 329.4, ALogP 2.88, HBA 4, HBD 2, PSA 74.58, QED 0.78
Compound (SMILES): Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)nc2c1.Cl
InChIKey: IYXVOJRVSKTPOB-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 450.56, ALogP 3.49, HBA 6, HBD 0, PSA 73.82, QED 0.52
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CO)n2Cc1ccccc1Cl
InChIKey: SGTIFNOUZGINCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.86, ALogP 0.57, HBA 8, HBD 3, PSA 113.14, QED 0.52
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccccc3[nH]2)cccc1[N+](=O)[O-]
InChIKey: BOVPUZPVZBEAKI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 3.03, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): CCn1c(CSc2nc3ccccc3s2)nc2ccccc21
InChIKey: FSNNDSGFFABAIQ-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 325.46, ALogP 4.96, HBA 5, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): COc1ccccc1-c1nccc(N2CCN(C)CC2)n1
InChIKey: AQVUCFQOBDWDDI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 1.9, HBA 5, HBD 0, PSA 41.49, QED 0.86
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)cc1
InChIKey: HJZBKQSHTBVMPU-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 455.49, ALogP 2.92, HBA 7, HBD 2, PSA 119, QED 0.38
Compound (SMILES): COC(=O)C1C(c2ccccc2)C2C(=O)c3c(OC)cc(OC)cc3O[C@@]12c1ccc(OC)cc1
InChIKey: VDWGQTJVRLIABS-XNGFZORESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 474.51, ALogP 4.39, HBA 7, HBD 0, PSA 80.29, QED 0.49
Compound (SMILES): Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccncc1
InChIKey: BQSAKGGSQDRDBJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.5, ALogP 1.95, HBA 8, HBD 1, PSA 100.27, QED 0.58
Compound (SMILES): CC(C)=C1C2CC2C2C(C(=O)O)C12
InChIKey: IDPHIODYRLZABH-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 178.23, ALogP 1.92, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)CC2)cc1
InChIKey: ZIUKTRZHWHXEQI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 493.59, ALogP 2.69, HBA 5, HBD 0, PSA 91.14, QED 0.56
Compound (SMILES): O=C1CCCN1CCCNc1ncnc2c1[nH]c1ccc(Cl)cc12
InChIKey: WGDBIDHOWKJHIZ-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 343.82, ALogP 3.19, HBA 4, HBD 2, PSA 73.91, QED 0.7
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc2nsnc12
InChIKey: TYSAGRJFWOOULB-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 336.38, ALogP 3.91, HBA 6, HBD 1, PSA 80.91, QED 0.61
Compound (SMILES): CC12CC(NC(=O)N1c1cccc(C(=O)NCc3ccccc3)c1)c1ccccc1O2
InChIKey: HZSLVQIBRAMKGG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.48, ALogP 4.39, HBA 3, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): Nc1ccccc1C#Cc1ccccc1
InChIKey: BZDTZZOSIAUOBS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 193.25, ALogP 2.67, HBA 1, HBD 1, PSA 26.02, QED 0.5
Compound (SMILES): Cn1nnnc1SCc1nc(O)c2c(-c3ccccc3)csc2n1
InChIKey: SXMZDPDIHAILRU-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 356.44, ALogP 2.88, HBA 9, HBD 1, PSA 89.61, QED 0.56
Compound (SMILES): Cc1nn(C)c(C)c1CN(C)C(=O)C1c2ccccc2Oc2ccccc21
InChIKey: QMMJBGXVWOAXFF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 361.45, ALogP 3.93, HBA 4, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): C=CCN1C(=O)N(/C=C/C)c2cccc3cccc1c23
InChIKey: NPEYKIQWQKYYPX-UUILKARUSA-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 264.33, ALogP 4.31, HBA 1, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Nc1cc(-c2nn[nH]n2)ccc1F
InChIKey: SPFBMNKRQFPDGH-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 179.16, ALogP 0.59, HBA 4, HBD 2, PSA 80.48, QED 0.63
Compound (SMILES): CC[C@H](C)C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@H](CN3C[C@@H](C)CC[C@@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H](OC(=O)[C@](C)(O)CC)CC[C@@]3(C)[C@H]5[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4[C@]12O
InChIKey: HYTGGNIMZXFORS-ZBXOPZCBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 793.95, ALogP 1.61, HBA 15, HBD 5, PSA 218.82, QED 0.17
Compound (SMILES): COc1ccc(N2CCN(Cc3nc(O)c4ccccc4n3)CC2)cc1
InChIKey: OCZWICVUAMVRJG-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 = 44327.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.42, ALogP 2.67, HBA 6, HBD 1, PSA 61.72, QED 0.78
Compound (SMILES): CC(C(=O)NC1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIKey: LWRYXBSUBVADPG-ZSOIEALJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.97, ALogP 2.36, HBA 6, HBD 1, PSA 83.55, QED 0.57
Compound (SMILES): CCCN1CCN(C(c2cc3cc(OC)ccc3nc2O)c2nnnn2C2CCCCC2)CC1
InChIKey: VJUKKUAJWBATMG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.6, ALogP 3.56, HBA 9, HBD 1, PSA 92.43, QED 0.57
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(C(=O)O)o3)c(C)c2oc1=O
InChIKey: GBLVKBRGKYZKBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.32, ALogP 3.59, HBA 5, HBD 1, PSA 89.88, QED 0.74
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCc4ccccc4C3)ccc21
InChIKey: KITLJADJBCOBFB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 469.61, ALogP 2.87, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc2nsc(SCCN3CCCC3)c12
InChIKey: ZOKBHFIHDFACHC-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 389.57, ALogP 4.36, HBA 7, HBD 1, PSA 59.22, QED 0.5
Compound (SMILES): N=C(NOC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccn1
InChIKey: PNQCPIOPGWASOW-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 368.22, ALogP 3.62, HBA 5, HBD 2, PSA 84.3, QED 0.35
Compound (SMILES): CCN(Cc1ccccc1)Cc1c(F)cccc1F
InChIKey: GHGXISCVVAWUCM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.31, ALogP 3.99, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1CCc1ccccc1
InChIKey: JVJUDVYKKFBEOV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.33, ALogP 2.04, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1Cc1ccccc1
InChIKey: QUYCETSYSJOKIN-XNTDXEJSSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.43, ALogP 3.79, HBA 4, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): Cc1ccc(CN2CC34C=CC(O3)C(C(=O)NCc3ccc5c(c3)OCO5)C4C2=O)cc1
InChIKey: WBPHWHPHHILKKP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.48, ALogP 2.32, HBA 5, HBD 1, PSA 77.1, QED 0.73
Compound (SMILES): CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YHXTZRWXYSLJJN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 506.94, ALogP 3.86, HBA 6, HBD 1, PSA 102.01, QED 0.44
Compound (SMILES): CNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1
InChIKey: GHFNWUSSYHRTDE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.28, ALogP 1.09, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2ccccc2OC)CC1=O
InChIKey: ZCVLACAWCLNOML-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.61, ALogP 5.99, HBA 5, HBD 0, PSA 56.59, QED 0.26
Compound (SMILES): COc1cc([N+](=O)[O-])cc2sc(NC(=O)C3CC3)nc12
InChIKey: URHLOIQVMNWDDZ-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 293.3, ALogP 2.56, HBA 6, HBD 1, PSA 94.36, QED 0.69
Compound (SMILES): Cc1cc(C)c(C#N)c(NCCCN2CCOCC2)n1
InChIKey: IFGDZGMJCVOVLP-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 274.37, ALogP 1.7, HBA 5, HBD 1, PSA 61.18, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCOCC3)n2)cc1OC
InChIKey: PYAAODFFUMGGDG-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 443.45, ALogP 3.13, HBA 7, HBD 0, PSA 73.78, QED 0.5
Compound (SMILES): Cc1cc(C(=O)c2ccc(C(C)(C)C)cc2)c(NC(=O)CCl)s1
InChIKey: AXWMALUHKXRUHD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.88, ALogP 4.76, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CC(C)OC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1
InChIKey: PWCBUWOCFHHGET-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 323.35, ALogP 2.4, HBA 6, HBD 0, PSA 74.08, QED 0.69
Compound (SMILES): CSc1ccccc1NS(=O)(=O)c1ccccc1
InChIKey: JSCSMOFJCMEVRP-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 279.39, ALogP 3.21, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1cc(C)nc(Nc2nc(=O)c3ccccc3s2)n1
InChIKey: ZRTNXVKCKMCNAU-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 284.34, ALogP 2.81, HBA 6, HBD 1, PSA 67.77, QED 0.78
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(C)cc2C)c1C
InChIKey: HWTACWHZJPRIKR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.39, ALogP 3.68, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): N#Cc1ccc(OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: PAPRENWADBKPJQ-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 322.28, ALogP 3.1, HBA 7, HBD 0, PSA 115.08, QED 0.52
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: OTNIHAMKOWLWOC-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 476.36, ALogP 6.34, HBA 4, HBD 0, PSA 58.7, QED 0.35
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1cccc(-c2cn3ccsc3n2)c1
InChIKey: PLOXDZXTLWSQPX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.44, ALogP 4.33, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): Cc1cc(C)nc(NC(=N)Nc2ccc(CC(=O)OC(C)C)cc2)n1
InChIKey: OHBHFJWVCSTFER-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 341.42, ALogP 3.05, HBA 5, HBD 3, PSA 99.99, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(N3CCOCC3)n2)cc1OC
InChIKey: JKHKQIAYPUWKIB-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 369.34, ALogP 3.02, HBA 6, HBD 0, PSA 56.71, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C1(CCCC1)CNC2c1cccc([N+](=O)[O-])c1
InChIKey: OGIKRJOSUWITTI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 368.43, ALogP 4.12, HBA 5, HBD 1, PSA 73.63, QED 0.65
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)NC(c1ccco1)=N2
InChIKey: INGIGKYMXPJJPC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 31480.09 nM (pChEMBL 4.5)
Descriptors: MW 458.32, ALogP 3.18, HBA 6, HBD 2, PSA 92.39, QED 0.59
Compound (SMILES): COc1cc(CNc2ccc(CNc3nc[nH]n3)cc2)ccc1OCC(=O)NC(C)(C)C
InChIKey: POWIXPRSBVEZEW-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 438.53, ALogP 3.33, HBA 7, HBD 4, PSA 113.19, QED 0.38
Compound (SMILES): COc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1
InChIKey: OLISDKRFKNKYQH-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 451.5, ALogP 3.58, HBA 7, HBD 1, PSA 89.99, QED 0.64
Compound (SMILES): CCOC1(C)OCC(=O)[C@]2(CCC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC32C)O1
InChIKey: KPMVTEIRVTYPFF-UHGOVRSYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 428.53, ALogP 3.54, HBA 6, HBD 0, PSA 78.9, QED 0.67
Compound (SMILES): CCCN(Cc1cc2ccc(C)cc2nc1O)C(=O)c1ccccn1
InChIKey: XLYAGNZIBZOLQP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.41, ALogP 3.7, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CCCOc2cccc(C)c2)cc1
InChIKey: KUFVMVTZVVGGHY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.47, ALogP 4.64, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(c2ccco2)S1
InChIKey: TVFJJLYNFOQVCF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.31, ALogP 1.45, HBA 5, HBD 1, PSA 74.91, QED 0.84
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cnn(-c4ccc(C)cc4)c3)C2=O)cc1
InChIKey: RDHJDHXLBBQNDF-ODLFYWEKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.41, ALogP 3.16, HBA 5, HBD 1, PSA 84.3, QED 0.55
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: UVIFVTUCLYJQDF-FVFAMLIJSA-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 548.71, ALogP 7.31, HBA 3, HBD 2, PSA 75.27, QED 0.21
Compound (SMILES): c1cc(-c2noc(CCC3CCCC3)n2)ccn1
InChIKey: BSCJAMRKMQGARO-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 243.31, ALogP 3.25, HBA 4, HBD 0, PSA 51.81, QED 0.83
Compound (SMILES): CSc1nc(C)c(C(=O)Nc2ccccc2)c(C)c1C#N
InChIKey: KJJDYOHIROOAMK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.38, ALogP 3.54, HBA 4, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): Cc1cccc(NC(S)=NCCc2ccccn2)c1
InChIKey: BYYMNCLQXIVWNA-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 271.39, ALogP 3.33, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): CCCCN1C(=O)/C(=C/Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N(CCCCl)C1=O
InChIKey: MQERXXWLFLZNSD-OWBHPGMISA-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 438.87, ALogP 3.12, HBA 7, HBD 1, PSA 122.09, QED 0.2
Compound (SMILES): COC(=O)c1ccccc1N=C(S)NC(NC(=O)COc1ccccc1)C(Cl)(Cl)Cl
InChIKey: RBQHYBSCVAKXHE-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 490.8, ALogP 3.87, HBA 5, HBD 3, PSA 89.02, QED 0.14
Compound (SMILES): O=Nc1c(O)c2ccccc2c2ccccc12
InChIKey: HMJPSXRANHDJOF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2343 nM (pChEMBL 5.630000114440918)
Descriptors: MW 223.23, ALogP 4.1, HBA 3, HBD 1, PSA 49.66, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(C(=O)CNc1nc(C)cs1)c(C)n2C.I
InChIKey: BQNUFJICYGYJBN-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 329.43, ALogP 3.56, HBA 6, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): COc1ccc2c(c1)c(=O)c(Br)c(C)n2Cc1ccccc1
InChIKey: RHADBTTXJSAXKF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.24, ALogP 4.13, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): C=CCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C
InChIKey: XMLQMAOHZGXAPK-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 302.33, ALogP 2.83, HBA 5, HBD 0, PSA 65.74, QED 0.48