lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cl)c2oc(C(=O)NCCC3CCCCO3)c(C)c2c1
InChIKey: ONGZHCXCMBZZGQ-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 335.83, ALogP 4.39, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): O=C(NCc1cccnc1)C1CC2c3ccccc3C1c1ccccc12
InChIKey: OHLODROAHJYBAE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.43, ALogP 4, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1ccc2cc(CN(Cc3ccco3)C(S)=NCC3CCCO3)c(O)nc2c1
InChIKey: BWIZTPMRJHKAEC-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 427.53, ALogP 4.01, HBA 6, HBD 2, PSA 80.32, QED 0.34
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: ITNTXIROJIKNAX-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 421.34, ALogP 5.26, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): NC(=O)c1nc(-c2cccs2)nc2c1nc(O)n2-c1ccc(F)cc1
InChIKey: QABBINAFOHVOKF-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 355.35, ALogP 2.49, HBA 7, HBD 2, PSA 106.92, QED 0.59
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: VXSFBMRXUSFAIT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.27, ALogP 1.77, HBA 4, HBD 2, PSA 90.65, QED 0.9
Compound (SMILES): COc1ccc(Br)cc1-c1nc(C)c(C(C)=O)n1O
InChIKey: KSVBSBUYHUCSJA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 325.16, ALogP 3.07, HBA 5, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NNC1CC(=O)N(Cc2ccc(Cl)cc2)C1=O
InChIKey: HYKREYYJOYEFRS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.27, ALogP 2.56, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2nnc(-c3ccco3)o2)cc1)C(c1ccccc1)c1ccccc1
InChIKey: MVNFAUPGPSNPTE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 421.46, ALogP 5.77, HBA 5, HBD 1, PSA 81.16, QED 0.38
Compound (SMILES): Cc1ccc(O)c(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: RJGHPAYOFVCJQG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.36, ALogP 5.15, HBA 3, HBD 2, PSA 45.15, QED 0.4
Compound (SMILES): O=C(COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1)N1CCCCC1
InChIKey: KNODQQRIIOFEJZ-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 430.55, ALogP 4.68, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): CCc1sc(C(=O)Nc2ccc(F)cc2C)cc1C
InChIKey: UFMIKSMQGYGFRN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.36, ALogP 4.32, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CNc1ccc(Br)cc1C(O)c1ccccc1
InChIKey: UANNCZVAVVEVCB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 292.18, ALogP 3.57, HBA 2, HBD 2, PSA 32.26, QED 0.91
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(c2c1)N(c1ccc(O)cc1)CC3
InChIKey: NPQZNMPPUASIAY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.39, ALogP 3.96, HBA 5, HBD 1, PSA 54.82, QED 0.78
Compound (SMILES): Clc1ccc(NCc2nnsc2Cl)cc1
InChIKey: CTDNYBZMTOMMOG-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 55458 nM (pChEMBL 4.260000228881836)
Descriptors: MW 260.15, ALogP 3.46, HBA 4, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): NNC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1
InChIKey: MMKGYLNHNDMJPD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.31, ALogP 2.98, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): CCCc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1
InChIKey: HCGKIEHMBIYEGE-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 389.5, ALogP 4.17, HBA 4, HBD 0, PSA 49.58, QED 0.63
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccccc1Cl
InChIKey: NSFKSJPWMKRTFO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 363.8, ALogP 4.7, HBA 4, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1
InChIKey: IANBWWKJDIHYFC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.32, ALogP 3.86, HBA 4, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: KNZNIXXAVBWKPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.38, ALogP 2.38, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1-c1cccs1
InChIKey: KHLQGTBTBLCMGX-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.51, ALogP 5.15, HBA 6, HBD 0, PSA 47.78, QED 0.34
Compound (SMILES): O=C(NN=Cc1ccc(O)cc1)c1cc[n+](Cc2ccccc2)cc1.[Cl-]
InChIKey: AYMLSSWHFBVEOU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 332.38, ALogP 2.49, HBA 3, HBD 2, PSA 65.57, QED 0.43
Compound (SMILES): CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(C)CCO)ccc1-2
InChIKey: ANRLXXGZJFTJHC-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 469.54, ALogP 0.12, HBA 8, HBD 3, PSA 147.81, QED 0.31
Compound (SMILES): CCN1C(=O)N/C(=C/c2cc(C)n(Cc3ccccc3)c2C)C1=O
InChIKey: DREXTYSOGXHOAL-GZTJUZNOSA-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 323.4, ALogP 3.07, HBA 3, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): Nc1ccc(OC(=O)Nc2ccc(O)cc2)cc1
InChIKey: VEJIFBFPDYXOTF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 244.25, ALogP 2.59, HBA 4, HBD 3, PSA 84.58, QED 0.56
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2ccco2)CC1
InChIKey: AIUCUIILWJWUTQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.36, ALogP 2.36, HBA 5, HBD 1, PSA 67.18, QED 0.94
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCCCC3)n2CCc2ccccc2)n(C)c1=O
InChIKey: JRIRCRMAURTFST-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.48, ALogP 1.66, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): CCOC(=O)CSc1ncc(OC)c(Sc2ccc(Cl)cc2)n1
InChIKey: IRQNEHIBXCPXQD-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.88, ALogP 3.95, HBA 7, HBD 0, PSA 61.31, QED 0.32
Compound (SMILES): c1csc(-c2nnc(COc3ccc4c(c3)OCO4)o2)c1
InChIKey: OYWLLJQPZPCDEH-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 302.31, ALogP 3.11, HBA 7, HBD 0, PSA 66.61, QED 0.74
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)OCC2CCCO2)o1
InChIKey: ZHIDMHREWBFMMI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 332.35, ALogP 3.2, HBA 6, HBD 0, PSA 67.13, QED 0.73
Compound (SMILES): CNC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCc1ccc(OC)c(OC)c1
InChIKey: HENVCCRVOYFIAR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.97, ALogP 3.04, HBA 5, HBD 1, PSA 71.11, QED 0.61
Compound (SMILES): O=c1ccn(CCc2c[nH]c3ccccc23)c2c1CCCC2
InChIKey: KPMWKSNXHKSCLS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 292.38, ALogP 3.45, HBA 2, HBD 1, PSA 37.79, QED 0.79
Compound (SMILES): C[n+]1cccc(CNC(=O)C=NO)c1.[I-]
InChIKey: ATPVLGUTPJKXMG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 194.21, ALogP -0.41, HBA 3, HBD 2, PSA 65.57, QED 0.3
Compound (SMILES): CSc1ccccc1N=C(S)Nc1cccc(C(F)(F)F)c1
InChIKey: OPZGELKPYPXCJQ-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 342.41, ALogP 5.46, HBA 2, HBD 2, PSA 24.39, QED 0.34
Compound (SMILES): O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1
InChIKey: YGVRVVBTSVYPJF-RSXGOPAZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.56, ALogP 4.9, HBA 4, HBD 1, PSA 59, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc(-c3cccc(O)c3)on2)c(C(=O)OCC)c1C
InChIKey: JXDLKXPVBKRGSF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.47, ALogP 4.02, HBA 9, HBD 2, PSA 127.96, QED 0.52
Compound (SMILES): O=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1-c1ccc(Br)cc1
InChIKey: JHNXFLXCVYNZER-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 441.33, ALogP 2.61, HBA 5, HBD 1, PSA 61.34, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)c2cc(C(C)C)on2)nn1Cc1ccc(Cl)cc1
InChIKey: LBCBQGSDTFMJOD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.83, ALogP 4.26, HBA 5, HBD 1, PSA 72.95, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIKey: PWUJECRSOGGHHB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.4, ALogP 3.02, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1cccnc1
InChIKey: QRHMHIFEJIDEFD-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 381.41, ALogP 3.77, HBA 7, HBD 1, PSA 98.23, QED 0.54
Compound (SMILES): Nn1c(Cc2cccc3ccccc23)nnc1SCc1c(Cl)cccc1Cl
InChIKey: MMTMHLFKQRYSQY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 415.35, ALogP 5.34, HBA 5, HBD 1, PSA 56.73, QED 0.35
Compound (SMILES): O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccccc1
InChIKey: OORGOYKNVOPPRY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.85, ALogP 3.94, HBA 5, HBD 0, PSA 51.66, QED 0.51
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(C3CCCO3)s2)c1
InChIKey: UBJYRCAJIWDHPI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 305.36, ALogP 2.65, HBA 6, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): CCOC(=O)[C@@H]1CCNC[C@@H]1c1ccccc1.Cl
InChIKey: BLNBLWBHPDETJV-OJERSXHUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.31, ALogP 1.94, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCC(=O)N1CCN(c2ccccc2NC(=O)c2cccc(C)c2)CC1
InChIKey: AMUDYVSKYZZLPK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.45, ALogP 3.31, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): Cc1c(C2=CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1C
InChIKey: MSNRRAFVXCDFGL-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.93, ALogP 4.62, HBA 3, HBD 0, PSA 42.31, QED 0.64
Compound (SMILES): N#Cc1ccccc1Cn1cc(C(=O)c2ccccc2F)c2ccccc21
InChIKey: QMILBIAZJSOIBX-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 354.38, ALogP 4.93, HBA 3, HBD 0, PSA 45.79, QED 0.49
Compound (SMILES): CC1(C)C2CCC1(C)C1(C2)NC(=O)c2ccccc2O1
InChIKey: GYYGSDATUUQLDS-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 271.36, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C
InChIKey: GJIFEOFGHNWOJK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.73, ALogP 3.56, HBA 4, HBD 0, PSA 47.26, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIKey: CHQLBTMMAZLDHG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.39, ALogP 5.02, HBA 3, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): O=c1oc(-c2ccc([N+](=O)[O-])cc2)nc2ccc(O)cc12
InChIKey: WQJHISQILHXRNW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.23, ALogP 2.47, HBA 6, HBD 1, PSA 106.47, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: ROURGIHXNPOSRK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 433.57, ALogP 5.31, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIKey: FJUHKBCTXYHYND-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 490.24, ALogP 5.69, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): c1cncc(-c2nnc(-c3ccco3)o2)c1
InChIKey: LFCYAERDQCDLPE-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 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(C)on4)c3n2)cc1
InChIKey: OGKNMSDIMTWQFP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.36, ALogP 4.19, HBA 6, HBD 1, PSA 85.32, QED 0.57
Compound (SMILES): O=C(O)c1cccc(COc2ccc3c(c2)CCC3)c1
InChIKey: JJGPEMVLUHQHIV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])NCCSCc1c(F)cccc1Cl
InChIKey: VCXRTRIWENQPOX-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 382.84, ALogP 3.98, HBA 4, HBD 1, PSA 72.24, QED 0.43
Compound (SMILES): CC1CC1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: MAPCDSWAEFTVIT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.33, ALogP 3.95, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ncnc2ccccc12
InChIKey: KBRDLKXTNABGIE-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 472.59, ALogP 3.54, HBA 7, HBD 1, PSA 101.49, QED 0.41
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C1CCCO1
InChIKey: JPSIHHYQIJOCMN-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 293.3, ALogP 2.32, HBA 6, HBD 1, PSA 94.36, QED 0.69
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2cccnc2)C3=O)cc1
InChIKey: WWKXRQJZVNKZDW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 451.42, ALogP 1.55, HBA 7, HBD 2, PSA 150.81, QED 0.55
Compound (SMILES): COc1ccc(CCNC(=O)Cc2cc(O)nc(O)n2)cc1OC
InChIKey: JKQHOWLJVJQIGG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.34, ALogP 0.81, HBA 7, HBD 3, PSA 113.8, QED 0.69
Compound (SMILES): Fc1ccc(N2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1
InChIKey: MGNBEMVWJYOMTH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.39, ALogP 4.19, HBA 3, HBD 0, PSA 18.84, QED 0.67
Compound (SMILES): CCCCn1c(SCc2nc3ccccc3s2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: JDMUFUINJWKLBE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.6, ALogP 4.39, HBA 7, HBD 1, PSA 90.87, QED 0.44
Compound (SMILES): Cc1cc(C)c2nc(SCC(=O)NCCC3=CCCCC3)cc(C)c2c1
InChIKey: PXNCOQGETTXBEH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.55, ALogP 5.26, HBA 3, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)O)c2)cc1
InChIKey: DIBFLOLYXJEVQF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 271.32, ALogP 3.24, HBA 2, HBD 2, PSA 70.16, QED 0.84
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCCN1CCc1ccccc1
InChIKey: OOFBIHLHQLDVKD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.5, ALogP 2.4, HBA 7, HBD 0, PSA 65.06, QED 0.5
Compound (SMILES): COc1ccc(N2CCc3c(C)nc4c(OC)cccc4c32)cc1
InChIKey: ASDMBUDPVLVAHA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.39, ALogP 4.25, HBA 4, HBD 0, PSA 34.59, QED 0.72
Compound (SMILES): Cc1sc2ncnc(NCCCn3ccnc3)c2c1C
InChIKey: XHPOHDRVYPMQSQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.39, ALogP 3.01, HBA 6, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1Cl
InChIKey: PASSATCGUDYQEA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 287.79, ALogP 4.09, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1
InChIKey: VPEXBQDMDLLQHD-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 423.56, ALogP 2.42, HBA 5, HBD 2, PSA 105.23, QED 0.71
Compound (SMILES): COc1ccccc1OCCCn1cc(C(=O)C2CC2)c2ccccc21
InChIKey: YFMVIUDWABJJCF-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 349.43, ALogP 4.71, HBA 4, HBD 0, PSA 40.46, QED 0.44
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)Nc1nccs1
InChIKey: GNGWQVDOLRTWEC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.88, ALogP 2.95, HBA 5, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: UARMCZINRRNOQP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 251.33, ALogP 1.79, HBA 2, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(C)cc4)o3)n2CC)cc1
InChIKey: JOHZKHMYVYJHKE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 512.66, ALogP 4.65, HBA 9, HBD 0, PSA 107.01, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCN2CCOCC2)s1
InChIKey: MJCCBBQHUXOGLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.03, ALogP 2.17, HBA 9, HBD 1, PSA 105.67, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2C)cc1
InChIKey: DWICAEKWPOLBHD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.53, ALogP 3.89, HBA 7, HBD 1, PSA 89.99, QED 0.61
Compound (SMILES): COC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)C(C(=O)OC)C1c1ccc(F)cc1
InChIKey: NBRAHZGCBSZXDC-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 409.46, ALogP 4.51, HBA 5, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): CCOc1ccc(C2C=C(c3ccccc3)Nc3nnnn32)cc1
InChIKey: LZCUZWNNFPAJLV-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 319.37, ALogP 3.13, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): c1c2c(cc3sc(N4CCCCC4)nc13)OCCO2
InChIKey: WKJKDHHHALERFT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 276.36, ALogP 3.06, HBA 5, HBD 0, PSA 34.59, QED 0.8
Compound (SMILES): O=C(Cn1c(=O)sc2ccccc21)Nc1ccccc1C(=O)O
InChIKey: PWWSVIPEGABCJG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 328.35, ALogP 2.4, HBA 5, HBD 2, PSA 88.4, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c(F)c2)cc1C
InChIKey: ATOQMFFMCNHTCK-WFGXUNSGSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.57, ALogP 6.72, HBA 2, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): O=C(CN(Cc1ccco1)S(=O)(=O)c1cccs1)Nc1ccccc1C(F)(F)F
InChIKey: JZSPMHHXWCUNRT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.46, ALogP 4.19, HBA 5, HBD 1, PSA 79.62, QED 0.59
Compound (SMILES): C=CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccs2)c1
InChIKey: REDODOAASOUDEO-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 397.49, ALogP 3.35, HBA 6, HBD 0, PSA 82.83, QED 0.37
Compound (SMILES): COc1ccc2cc3cc(C(=O)N4CCCCC4C)oc3nc2c1
InChIKey: CPDMZTBCEHUJEQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2810 nM (pChEMBL 5.551000118255615)
Descriptors: MW 324.38, ALogP 4, HBA 4, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): C=CCN1CCN(C(c2cccc(OC)c2OC)c2nnnn2CCC(C)C)CC1.Cl
InChIKey: UYVXXXFOHGBROY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.55, ALogP 2.63, HBA 8, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): Cc1nn(CC(=O)NN=C(S)Nc2ccccc2)c(C)c1[N+](=O)[O-]
InChIKey: SEFNTVLUXLAZLP-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 348.39, ALogP 1.84, HBA 6, HBD 3, PSA 114.45, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1C)c1nc2ccccc2[nH]1
InChIKey: BNHVEZWGPYIFAZ-INIZCTEOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.46, ALogP 4, HBA 5, HBD 2, PSA 100.92, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: WQZJAUZFXHFNQP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.73, ALogP 3.46, HBA 4, HBD 2, PSA 101.34, QED 0.66
Compound (SMILES): O=C1NC(=O)C(=Cc2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C(=O)N1
InChIKey: SUBNKBCWUDDWHQ-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 419.39, ALogP 2.2, HBA 7, HBD 2, PSA 107.89, QED 0.48
Compound (SMILES): CCOc1ccc(C2=NN=C(c3cccs3)Nc3ccc(OCC)cc32)cc1
InChIKey: XBSITUDHRGZYHA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.5, ALogP 5.17, HBA 6, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1O
InChIKey: RYBBZFHEKOTILB-GDNBJRDFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.47, ALogP 3.43, HBA 6, HBD 2, PSA 87.07, QED 0.59
Compound (SMILES): CN(CCO)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3Cc1cccs1
InChIKey: PVNAOUXHOXKPSI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.48, ALogP 1.25, HBA 9, HBD 3, PSA 145.39, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)NC(C(=O)O)C(O)c1ccccc1
InChIKey: ITWIIXBTXPJQJZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.5, ALogP 4.21, HBA 3, HBD 3, PSA 86.63, QED 0.43