lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1nc(Nc2ccccc2)cc2ccccc12
InChIKey: UZQIOQVHUUAJOZ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.27, ALogP 3.68, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(C)cc2)s1
InChIKey: LJBLHKWYQATVAV-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 485.66, ALogP 4.2, HBA 10, HBD 1, PSA 90.52, QED 0.28
Compound (SMILES): CCN1CCc2c(OCc3ccccc3)cccc2C1=O
InChIKey: YSOUPYIPQYDTSL-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 37317 nM (pChEMBL 4.429999828338623)
Descriptors: MW 281.36, ALogP 3.28, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CCOc1cccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cccn2C)c1
InChIKey: DHMLVPJKLCKZOH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Dose Response Cell-based Assay for Inhibitors of Wee1 Degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 479.65, ALogP 5.25, HBA 5, HBD 1, PSA 63.57, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2cccc(F)c2)n1
InChIKey: YDQYJIUMGJMEHU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.37, ALogP 3.49, HBA 7, HBD 2, PSA 110.21, QED 0.51
Compound (SMILES): COc1ccc(-n2c(N)c(C#N)c3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: SRFPVHYAPYBZLI-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 336.31, ALogP 2.36, HBA 7, HBD 1, PSA 124.18, QED 0.58
Compound (SMILES): Cc1n[nH]c(-c2ccc(OCc3cnn(-c4ccccc4)c3)cc2O)c1Oc1ccc(F)cc1
InChIKey: GSSHBBZBRUAXOF-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 456.48, ALogP 5.79, HBA 6, HBD 2, PSA 85.19, QED 0.32
Compound (SMILES): CC(NC(=O)CSC(=S)N(C)C)C12CC3CC(CC(C3)C1)C2
InChIKey: KAGBFJVQKSVUIQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.56, ALogP 3.29, HBA 3, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: PIUTXDLZTOOASO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 402.52, ALogP 3.96, HBA 5, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc(-c2ccccc2)on1
InChIKey: FLWZIODGHJAZJD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.33, ALogP 2.36, HBA 5, HBD 1, PSA 72.95, QED 0.71
Compound (SMILES): Cc1cc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)ccc1Cl
InChIKey: LAOBPFDYKYIWOR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.71, ALogP 2.72, HBA 5, HBD 3, PSA 92.6, QED 0.49
Compound (SMILES): N#Cc1ccccc1NC(=O)CSc1nccn1CCc1ccccc1
InChIKey: AZDGRLSRUUOPJC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.46, ALogP 3.73, HBA 5, HBD 1, PSA 70.71, QED 0.65
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)Cc2cccc3ccccc23)c1
InChIKey: WJOZEVPCONWXLB-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 318.38, ALogP 3.76, HBA 3, HBD 2, PSA 62.18, QED 0.44
Compound (SMILES): Cl.c1ccc(C2CSc3ccccc3N2)cc1
InChIKey: LVWGRLXLPCOMEG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 227.33, ALogP 3.95, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): Nc1ccc(Br)c2c1C(=O)c1ccccc1C2=O
InChIKey: JOVRIPGYHSRFFR-UHFFFAOYSA-N
Target: Ammonium transporter MEP2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P41948
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically MEP2 based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488812, AID488818]
Measurement: EC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 302.13, ALogP 2.81, HBA 3, HBD 1, PSA 60.16, QED 0.65
Compound (SMILES): CC1CN(C(=S)NC(=O)c2ccc(Cl)cc2)CC(C)O1
InChIKey: HIESPBRCXZAFNZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 312.82, ALogP 2.46, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=C(NC1(O)C(=O)c2ccccc2C1=O)c1c(Cl)cccc1Cl
InChIKey: AFVBNYYWHQHUGU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.16, ALogP 2.49, HBA 4, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(C(C)C)n2C)nc1C
InChIKey: BEYHJEIISVYDLS-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 383.5, ALogP 2.61, HBA 9, HBD 1, PSA 99, QED 0.58
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccccc2F)CC1
InChIKey: OZLVYKOACIKHAZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.79, ALogP 3.08, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCCn1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: LRVMMIDHRNSUQK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.35, ALogP 3.26, HBA 5, HBD 1, PSA 56.51, QED 0.8
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2ccccc2OC)cc1C
InChIKey: WDXNQYPNNSDNCA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.45, ALogP 4.09, HBA 7, HBD 1, PSA 102.1, QED 0.58
Compound (SMILES): CCCN(CCC)C(=O)CC(c1ccccc1)c1ccco1
InChIKey: RXMCZXYALJMKCR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.41, ALogP 4.45, HBA 2, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): O=Cc1c(Nc2ccccc2Cl)nc2ccccn2c1=O
InChIKey: MXFVDRQFTYWPFW-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 299.72, ALogP 2.9, HBA 5, HBD 1, PSA 63.47, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC
InChIKey: YKFYGOAKUMCMCN-PKNBQFBNSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.5, ALogP 3.14, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): Cc1cc(Nc2nc3ccccc3nc2Cl)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: IHTNUABIDOQQHY-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 380.8, ALogP 4.43, HBA 7, HBD 1, PSA 98.77, QED 0.42
Compound (SMILES): Cc1ccc(NS(=O)(=O)N(C)C)cc1
InChIKey: UDCDOJQOXWCCSD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.29, ALogP 1.21, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)NCC(F)(F)F
InChIKey: BIFUFAHRSVLONH-UHFFFAOYSA-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 using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 294.66, ALogP 1.75, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CN=C(S)Nc1ccc([N+](=O)[O-])c(C)c1
InChIKey: BVBQVOLYBSBGBB-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 225.27, ALogP 2.23, HBA 3, HBD 2, PSA 67.53, QED 0.27
Compound (SMILES): COC(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1
InChIKey: NIGXAXIRUWJIHQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.33, ALogP 2.68, HBA 5, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)cc2F)c1C
InChIKey: LGQRVTZXDSWAEF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 308.74, ALogP 3.88, HBA 2, HBD 2, PSA 61.96, QED 0.85
Compound (SMILES): CC(C)Oc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1
InChIKey: WNMBEZBZKWQNEW-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.47, ALogP 4.08, HBA 6, HBD 1, PSA 73.58, QED 0.44
Compound (SMILES): Cc1ccc2c(CSc3nc4nc(C)cc(C)n4n3)cc(=O)oc2c1
InChIKey: JDMMSTSDJPTZHX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.42, ALogP 3.45, HBA 7, HBD 0, PSA 73.29, QED 0.42
Compound (SMILES): C=CCCCCCCCCc1nc(S)n[nH]1
InChIKey: LYHBBFWSTRLHKB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 239.39, ALogP 3.55, HBA 3, HBD 2, PSA 41.57, QED 0.39
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(SCC(N)C(=O)OCC)C2=O)cc1.Cl
InChIKey: OMNIWWKEWLJUHK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.47, ALogP 1.73, HBA 7, HBD 1, PSA 98.93, QED 0.51
Compound (SMILES): Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)c1c(C)cccc1C
InChIKey: ADFOFBMTHOLHHF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.56, ALogP 5.21, HBA 3, HBD 1, PSA 62.55, QED 0.74
Compound (SMILES): O=C(Nc1cccc2c1CCCC2)c1cccc(F)c1
InChIKey: GWMGPZMMSWEANG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.32, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cc1ccc(C2=NN(C(=O)c3ccco3)C(O)(C(F)(F)F)C2)cc1
InChIKey: LJIJJRAELWCZJM-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 338.29, ALogP 3.09, HBA 4, HBD 1, PSA 66.04, QED 0.92
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: FEDCENKHJQOGQR-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.39, ALogP 2.02, HBA 6, HBD 0, PSA 82.14, QED 0.76
Compound (SMILES): Cc1cccc2c(=O)cc(C)n(CC(=O)N3CCCCC3)c12
InChIKey: ULSBIXXFBNQONC-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 298.39, ALogP 2.63, HBA 3, HBD 0, PSA 42.31, QED 0.86
Compound (SMILES): COc1ccc(-c2csc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)n2)cc1OC
InChIKey: PFWZJLXLZQCJST-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.51, ALogP 4.03, HBA 8, HBD 1, PSA 88.14, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)c1csc(-c2ccccc2)n1
InChIKey: IUSLLZOJSNRLMQ-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 280.35, ALogP 4.06, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(S)=Nc3ccccc3)CC2)cc1
InChIKey: SLEKJWUWRHCCCD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.45, ALogP 3.43, HBA 3, HBD 1, PSA 28.07, QED 0.53
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCCc2ccccc21
InChIKey: XUIWGUHQGQKLQD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.65, ALogP 5.51, HBA 6, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): Cc1c(CCOC(=O)C23CC4CC(CC(C4)C2)C3)sc[n+]1CC#N.[Cl-]
InChIKey: QMRGQDBEVUSDPX-UHFFFAOYSA-M
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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 345.49, ALogP 3.17, HBA 4, HBD 0, PSA 53.97, QED 0.61
Compound (SMILES): O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NCc1ccccc1
InChIKey: LUCNPGYQZPLHCC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.45, ALogP 3.86, HBA 3, HBD 1, PSA 61.77, QED 0.73
Compound (SMILES): Cc1cc(N=Nc2ccccc2)c(NCC(O)C(O)C(O)CO)cc1C
InChIKey: NARUXRZZSJCXFJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.43, ALogP 2.21, HBA 7, HBD 5, PSA 117.67, QED 0.46
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)cc1
InChIKey: CVEHJXWWBLQMMK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.46, ALogP 4.02, HBA 6, HBD 1, PSA 69.68, QED 0.67
Compound (SMILES): Cc1cccc(CSc2nn3c(=O)c(C)nnc3s2)c1
InChIKey: BLQALIGCXVHCBE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.4, ALogP 2.46, HBA 7, HBD 0, PSA 60.15, QED 0.7
Compound (SMILES): CCOC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OCC
InChIKey: UWZZDZNGXRTAFU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.38, ALogP 4.38, HBA 5, HBD 0, PSA 65.07, QED 0.61
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIKey: CYGBGPQPDVYPJR-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 422.49, ALogP 2.47, HBA 6, HBD 2, PSA 109.22, QED 0.74
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)s2)o1)N1CCOCC1
InChIKey: WKHAKJLJJKEPGU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.83, ALogP 2.4, HBA 7, HBD 0, PSA 68.46, QED 0.79
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc21
InChIKey: RNLUALNVDAMJIX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 554.07, ALogP 5.44, HBA 6, HBD 1, PSA 97.71, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1OC
InChIKey: MMEWMWJJQRCRQN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 476.58, ALogP 4.79, HBA 8, HBD 1, PSA 108.03, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NCCSc1ccccc1
InChIKey: PUDSSWYITANFLN-DHZHZOJOSA-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 317.84, ALogP 4.26, HBA 2, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): Clc1cccc(CONC=Nc2ncnc3sccc23)c1
InChIKey: MYJLNHVWJNKFEO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.79, ALogP 3.73, HBA 5, HBD 1, PSA 59.4, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)CCCc2ccccc2)nc1
InChIKey: DJTDUNXPQVVCBG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.33, ALogP 3.35, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): COc1cc(C=O)ccc1OCCSc1ccc(Cl)cc1
InChIKey: BHGQYVPOMNEJRH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.81, ALogP 4.33, HBA 4, HBD 0, PSA 35.53, QED 0.43
Compound (SMILES): Cc1cccc(CSc2nc3c(c(=O)n2C)SCC3)c1
InChIKey: HAVUQSCZIYIUOH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.44, ALogP 3.03, HBA 5, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): Cc1ccc(-c2cnc3ccccc3n2)cc1C
InChIKey: AJYKLFYVMCSPOL-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 234.3, ALogP 3.91, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): CC(NCC(O)COCCC12CC3CC(CC(C3)C1)C2)c1ccccc1.Cl
InChIKey: WSSBXKDVUYYHPE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.54, ALogP 4.32, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): COC(=O)CSc1nc2ccc(NC(=O)CSc3nnnn3Cc3ccccc3)cc2s1
InChIKey: LPFRUBSJQPGMHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 486.6, ALogP 3.33, HBA 11, HBD 1, PSA 111.89, QED 0.28
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)OC3CCOC3=O)cc12
InChIKey: LKDKHSRJIHRXQC-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 342.38, ALogP 2.87, HBA 7, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): O=c1cc(O)n(-c2ccccc2F)c(=S)[nH]1
InChIKey: XJDRMJXBYCVHJX-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 238.24, ALogP 1.74, HBA 4, HBD 2, PSA 58.02, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2ccc(Br)cc2)cc1OC
InChIKey: DYHZMZSKDGVINI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.28, ALogP 4, HBA 6, HBD 1, PSA 49.17, QED 0.68
Compound (SMILES): CN1CCCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1
InChIKey: PUTHMEDLACMYEX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12885.91 nM (pChEMBL 4.889999866485596)
Descriptors: MW 342.44, ALogP 3.64, HBA 5, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NC3CCCCCC3)ccc2c1=O
InChIKey: NIRGQTSJBIMHSJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.43, ALogP 1.79, HBA 5, HBD 2, PSA 93.19, QED 0.8
Compound (SMILES): COc1cc2nc(/C=C/c3ccc(N(C)C)cc3)sc2cc1SC
InChIKey: KACJTYFRTWUNTN-JXMROGBWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.52, ALogP 5.26, HBA 5, HBD 0, PSA 25.36, QED 0.58
Compound (SMILES): O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)N1CCCCC1
InChIKey: OCUODGXUXGKDLA-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 415.54, ALogP 3.38, HBA 6, HBD 0, PSA 72.27, QED 0.6
Compound (SMILES): O=C(Cc1cccs1)Nc1nnc(SCc2ccc(Br)cc2)s1
InChIKey: PHMYVUYLBHUTHF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.39, ALogP 4.84, HBA 6, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NC2CCCCC2)C1
InChIKey: FJIIZDDYFJKOIH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.5, ALogP 1.88, HBA 4, HBD 2, PSA 95.16, QED 0.85
Compound (SMILES): Cc1ccc(CN(C)S(=O)(=O)c2c(C)noc2/C=C/N(C)C)cc1
InChIKey: LPQQBLSKUQSJBX-ZHACJKMWSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.46, ALogP 2.64, HBA 5, HBD 0, PSA 66.65, QED 0.8
Compound (SMILES): CC(=O)Nc1c(O)nc(SCC(=O)Nc2c(C)cccc2C)nc1O
InChIKey: BZMSYJXJYHANSD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.41, ALogP 2.19, HBA 7, HBD 4, PSA 124.44, QED 0.47
Compound (SMILES): COc1cc(CN2CCC(C(=O)NC3CCCC3)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIKey: YFSBTIKFVBYHBY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.47, ALogP 2.68, HBA 5, HBD 2, PSA 71.03, QED 0.81
Compound (SMILES): c1ccc(N2OCC3Cn4c(nc5ccccc54)C32)cc1
InChIKey: IQWAYJQSJHPANX-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 277.33, ALogP 3.16, HBA 4, HBD 0, PSA 30.29, QED 0.68
Compound (SMILES): Cc1ccc(OCCCC(=O)N2CCOCC2)cc1
InChIKey: RIUXZNCWIJUZMM-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.34, ALogP 2.01, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COC(=O)c1c(C)[nH]c(-c2csc(N)n2)c1C
InChIKey: CCWIILKSNVTARS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 251.31, ALogP 2.12, HBA 5, HBD 2, PSA 81, QED 0.8
Compound (SMILES): CCOCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: LDYNYSLUFIZKOC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.37, ALogP 1.25, HBA 6, HBD 2, PSA 110.28, QED 0.79
Compound (SMILES): ClCC1NCC(c2ccccc2Cl)c2c1[nH]c1ccccc21
InChIKey: KBLAGFGRWPUXJS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.25, ALogP 4.84, HBA 1, HBD 2, PSA 27.82, QED 0.65
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/c3cccn3C)S2)cc1C
InChIKey: GHYZZNGAQPUIDR-GDNBJRDFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 311.41, ALogP 3.72, HBA 4, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: JYQWSOCOMKQZSC-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 358.46, ALogP 3.42, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C1NC(=S)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1
InChIKey: AYJLYTFBLOMZSM-KPKJPENVSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.81, ALogP 4.72, HBA 4, HBD 1, PSA 42.24, QED 0.64
Compound (SMILES): O=C(CCC1CCCCC1)NNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: XAQUXTGDGUJRIF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.5, ALogP 3.65, HBA 2, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): CCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: UVQKFTQERRIKQC-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 431.49, ALogP 3.45, HBA 7, HBD 1, PSA 96.08, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIKey: SHKDOKGHZISKRV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.38, ALogP 1.1, HBA 8, HBD 2, PSA 158.7, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)NNC(=S)NC(=O)c1ccccc1
InChIKey: PRTMXUMLGYLWPX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.38, ALogP 1.94, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CN1CCC/C1=C/C=C1\SC(=S)NC1=O
InChIKey: CVJBCVRBBBKQDB-IUNAMMOKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.35, ALogP 1.63, HBA 4, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): O=C(CN1CCN(c2ccccc2O)CC1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIKey: QGNQWDXGVIYVNY-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 390.83, ALogP 2.71, HBA 6, HBD 2, PSA 98.95, QED 0.6
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ccc(Br)cc1F
InChIKey: SLVVATXCONJWRI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.58, ALogP 4.89, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccccc3N(C)S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: CTHBTSPZNIYRPT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.6, ALogP 3.79, HBA 5, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): CCCCOC(=O)Nc1nc2ccccc2s1
InChIKey: MOCSGTGJXPZQJJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.32, ALogP 3.64, HBA 4, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): Clc1ccc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1
InChIKey: SSMXMNCWMHISHX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.84, ALogP 4.36, HBA 5, HBD 0, PSA 45.4, QED 0.53
Compound (SMILES): O=S(=O)(NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)cc1
InChIKey: CUKWNEIPILAKJK-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 2974 nM (pChEMBL 5.53000020980835)
Descriptors: MW 543.45, ALogP 2.22, HBA 7, HBD 4, PSA 142.18, QED 0.26
Compound (SMILES): O=C(CSc1nnc2c(Cl)cc(Cl)cn12)NC1CCS(=O)(=O)C1
InChIKey: MOYVZFTZEGKHRT-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 395.29, ALogP 1.43, HBA 7, HBD 1, PSA 93.43, QED 0.79
Compound (SMILES): CSc1nsc(NC(=O)OCc2ccc(Cl)cc2)n1
InChIKey: YVGHYTNGNSVZKV-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 315.81, ALogP 3.66, HBA 6, HBD 1, PSA 64.11, QED 0.87
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)sc(CC)c1C
InChIKey: MWBLDGMUKFRHHY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 443.48, ALogP 2.84, HBA 8, HBD 2, PSA 127.59, QED 0.54
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)NCCc2c[nH]c3ccccc23)c1C
InChIKey: VUWJIMWJHAMLQA-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 323.4, ALogP 3.29, HBA 2, HBD 3, PSA 77.75, QED 0.63
Compound (SMILES): C=C1SC(Nc2c(C)cccc2C)=NC12CCCCC2
InChIKey: PTVVZBAZKFPLDI-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 286.44, ALogP 5.03, HBA 3, HBD 1, PSA 24.39, QED 0.78