lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Cl)cc(/C=C/c2ccc3ccccc3n2)c1OC(C)=O
InChIKey: XSJNSKSCPUPVFT-CSKARUKUSA-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 353.81, ALogP 4.99, HBA 4, HBD 0, PSA 48.42, QED 0.49
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccco3)C(=O)c3ccc(Br)cc3)cc2c1
InChIKey: YVYUSCHLRYEEBG-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 481.35, ALogP 5.54, HBA 5, HBD 1, PSA 75.8, QED 0.38
Compound (SMILES): COc1cccc2[nH]c3c(N4CCCCC4)ncnc3c12
InChIKey: HRWWUQCXYSWKAR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.35, ALogP 3.11, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): Cc1ccc(OCc2nc(-c3ccccn3)no2)cc1
InChIKey: PUNAQZOUQOWUQK-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 267.29, ALogP 3.02, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1c(C)cccc1C
InChIKey: KRPZAWZPWQRPPA-RSPUHVBCSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 463.56, ALogP 4.94, HBA 6, HBD 1, PSA 84.21, QED 0.44
Compound (SMILES): COc1ccccc1-n1cnc2cc(C(=O)NC3CCCC3)ccc21
InChIKey: YRKVFMGCPDTBKX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1c(C(=O)CN2CCOCC2)[nH]c2ccccc12
InChIKey: BUJFKTQPZUHBDL-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 258.32, ALogP 1.99, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): Cc1noc(C)c1CSc1nnc(-c2ccccc2)n1N
InChIKey: RCRUANIDDPUJEV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.38, ALogP 2.56, HBA 7, HBD 1, PSA 82.76, QED 0.59
Compound (SMILES): Cc1c(CN2CCC(CO)(CCOc3ccccc3)CC2)[nH]c2ccc(Cl)cc12
InChIKey: QFFCLOOUBDASLM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.96, ALogP 5.17, HBA 3, HBD 2, PSA 48.49, QED 0.56
Compound (SMILES): CCCOc1ccccc1C1C(C(=O)OC)=CN(C(C)C)C=C1C(=O)OC
InChIKey: WZKICMABNAGRMR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.45, ALogP 3.4, HBA 6, HBD 0, PSA 65.07, QED 0.68
Compound (SMILES): Fc1ccccc1N=C(S)N(CCN1CCCCCC1)Cc1cccs1
InChIKey: PHAOVWURJWMRRR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.58, ALogP 5.18, HBA 3, HBD 1, PSA 18.84, QED 0.42
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccccc2)cc1
InChIKey: VNNNCNRQUIZZGH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.42, ALogP 4.6, HBA 4, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): Cc1ccsc1-c1nnc(S)n1CC(C)C
InChIKey: IMWGXVPWTZIDRL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.4, ALogP 3.26, HBA 5, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccc(Cl)c(Cl)c1
InChIKey: QMXITSUWIUBICJ-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  6590 nM (pChEMBL 5.181000232696533)
Descriptors: MW 379.03, ALogP 5.46, HBA 3, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): O=c1c2ccccc2nc(N2CCN(c3ccccc3)CC2)n1Cc1ccccc1
InChIKey: JOABREFNWOBFQX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.49, ALogP 3.77, HBA 5, HBD 0, PSA 41.37, QED 0.53
Compound (SMILES): Cc1csc(NC(=O)c2ccc3ccccc3n2)n1
InChIKey: ZXLDSLCUIHEUDZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.33, ALogP 3.25, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1ccc2[nH]c3c(N4CCCCCC4)ncnc3c2c1
InChIKey: OOCYOQPXYLFKIH-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 280.38, ALogP 3.8, HBA 3, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): COc1ccccc1CCNC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12
InChIKey: YDUGUCMWXUKPFU-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 462.35, ALogP 5.04, HBA 4, HBD 1, PSA 64.11, QED 0.44
Compound (SMILES): COc1ccc(CCN=C(S)Nc2cccc(C)c2)cc1
InChIKey: YGKWIXMIKUFAOJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.43, ALogP 3.94, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C2=NNC(=O)CC2)cc1
InChIKey: DCXOGDFXYWSZPU-GORDUTHDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.27, ALogP 1.97, HBA 3, HBD 1, PSA 50.69, QED 0.86
Compound (SMILES): CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc12.Cl
InChIKey: VNVVFKOQTSLNHR-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 566.75, ALogP 5.11, HBA 7, HBD 0, PSA 83.05, QED 0.24
Compound (SMILES): CCC(C)Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: UKHAMZBIMNTOHU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.36, ALogP 3.9, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(-c2cc3ccccc3oc2=O)cc1
InChIKey: URSBOPHGBVVHIJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.38, ALogP 3.79, HBA 4, HBD 1, PSA 72.2, QED 0.56
Compound (SMILES): CC(C)CC(=O)NC(c1cccs1)c1ccc2cccnc2c1O
InChIKey: MDLWLVWPYPTEPB-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.45, ALogP 4.25, HBA 4, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): CCCCCc1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1
InChIKey: PPAZSZDOURUFBG-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.82, ALogP 4.65, HBA 4, HBD 0, PSA 53.98, QED 0.64
Compound (SMILES): CC(C)CC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GNXQJDDYSMMYSN-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 324.36, ALogP 1.28, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): COc1cccc(C2=NN(C(=O)c3ccccc3)C(O)(C(F)(F)F)C2)c1
InChIKey: ZTXONOJXMVSSIS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.32, ALogP 3.2, HBA 4, HBD 1, PSA 62.13, QED 0.91
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(Cc2c(C)cc(C)cc2-n2cccn2)CC1
InChIKey: YTGGZTZJNBIMGR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.6, ALogP 4.59, HBA 6, HBD 0, PSA 56.59, QED 0.59
Compound (SMILES): CC1=NN(Cc2ccccc2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIKey: TUQIXKOXPUYACG-CPNJWEJPSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4149 nM (pChEMBL 5.380000114440918)
Descriptors: MW 319.41, ALogP 3.55, HBA 3, HBD 0, PSA 35.91, QED 0.81
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccccn2)cc1
InChIKey: IUVZVQJMTNCJFN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.42, ALogP 2.16, HBA 7, HBD 0, PSA 71.05, QED 0.55
Compound (SMILES): CC(C)Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1
InChIKey: VTODCKGLXNORCM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.47, ALogP 2.72, HBA 9, HBD 1, PSA 72.18, QED 0.72
Compound (SMILES): CCOCCCN=C(S)N1CCCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1
InChIKey: XTAZKLRWQPNOIH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.6, ALogP 3.95, HBA 5, HBD 1, PSA 64.75, QED 0.33
Compound (SMILES): CCN(CC)CCCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(=O)Nc1ccccc1
InChIKey: CVFQTODNXGGXKJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.57, ALogP 4.48, HBA 6, HBD 2, PSA 87.16, QED 0.49
Compound (SMILES): O=S(=O)(CCc1nc2ccccc2s1)c1ccc2ccccc2c1
InChIKey: IQHFBCSZKYWXGT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.47, ALogP 4.47, HBA 4, HBD 0, PSA 47.03, QED 0.54
Compound (SMILES): Cc1ccc2nc(O)c(COC(=O)c3cccs3)cc2c1
InChIKey: MKZQTGYFCIZIKT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.35, ALogP 3.67, HBA 5, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc23)cc1
InChIKey: TYEFPKDQDVGYBI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.56, ALogP 4.95, HBA 5, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): COc1cccc(-c2nnc3sc(-c4cccs4)nn23)c1
InChIKey: ILOWTOBIXUUION-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.4, ALogP 3.59, HBA 7, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3cccnc3)n2)cc1
InChIKey: XYPXKWFKOLIOOE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.38, ALogP 4.06, HBA 6, HBD 1, PSA 90.14, QED 0.57
Compound (SMILES): CCCc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)OCC
InChIKey: JYZYGVPRZCICDF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.38, ALogP 3.8, HBA 7, HBD 1, PSA 90.14, QED 0.68
Compound (SMILES): C=CCn1c(=O)n(CCOC)c(=O)c2sc3ccccc3c21
InChIKey: JBSKHSQORPHOAK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.38, ALogP 2.21, HBA 6, HBD 0, PSA 53.23, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SC/C=C/c2ccccc2)o1
InChIKey: PCKCLAQSWPIHIX-KXKDPZRNSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 387.51, ALogP 4.95, HBA 6, HBD 0, PSA 68.46, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)OCC2CN3C(CCC(C)C3c3ccc(Br)cc3)C(=O)O2)cc1
InChIKey: ZYDDNRNLNLHSNQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 508.43, ALogP 4.23, HBA 6, HBD 0, PSA 72.91, QED 0.44
Compound (SMILES): Br.CC1CC(c2nc(-c3cccc(Br)c3)cs2)CCO1
InChIKey: QIWPLNCGUKEFHV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.27, ALogP 4.86, HBA 3, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CCc1c[nH]c2ccccc12
InChIKey: HZXOWBLBPRWBTK-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 392.5, ALogP 4.47, HBA 3, HBD 1, PSA 62.4, QED 0.6
Compound (SMILES): Cc1ccccc1Nc1scc(-c2ccc(Cl)cc2)[n+]1-c1ccccc1C.[Br-]
InChIKey: LKTZHDVFQOXWCR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.95, ALogP 6.71, HBA 2, HBD 1, PSA 15.91, QED 0.38
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1ccc(-c2cc(OC)ccc2OC)o1
InChIKey: OMYVVCMUBPVIEB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 365.43, ALogP 5.09, HBA 4, HBD 1, PSA 60.7, QED 0.66
Compound (SMILES): Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)cc1
InChIKey: ZSZNIKJSNBBBEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.94, ALogP 6.17, HBA 4, HBD 1, PSA 56.15, QED 0.36
Compound (SMILES): CCOC(=O)SC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)S1
InChIKey: WNEGJFXAROHZJG-XFXZXTDPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.44, ALogP 3.61, HBA 7, HBD 0, PSA 58.97, QED 0.62
Compound (SMILES): CCCCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21
InChIKey: IYRLNGUTGFBCPG-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3681 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.42, ALogP 3.33, HBA 6, HBD 2, PSA 97.11, QED 0.63
Compound (SMILES): Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccs1
InChIKey: COIOSSMKSSHSIV-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 466.56, ALogP 2.92, HBA 8, HBD 1, PSA 87.38, QED 0.56
Compound (SMILES): C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2ccccc2o1
InChIKey: SDJJTTZLKBYYDT-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 375.45, ALogP 4.85, HBA 6, HBD 0, PSA 60.92, QED 0.26
Compound (SMILES): CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1ccc(C)o1
InChIKey: CGAHPFCTXOXDBU-VFNWGFHPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.43, ALogP 2.99, HBA 3, HBD 1, PSA 62.55, QED 0.84
Compound (SMILES): COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)ccc1O
InChIKey: IWCNGSLXDYOUAQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.42, ALogP 3.48, HBA 7, HBD 2, PSA 113.1, QED 0.59
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1nccs1
InChIKey: MEPFEHPXYAZWEU-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.51, ALogP 3.58, HBA 8, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(Nc2ccccn2)c2ccccc2)c1C
InChIKey: GFNFWIFDCQRLCA-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 403.51, ALogP 5.81, HBA 5, HBD 2, PSA 67.16, QED 0.43
Compound (SMILES): Cc1cccc(CSc2nc3ccncc3n2CC(=O)Nc2cc(C)cc(C)c2)c1
InChIKey: YAHCMMCCDJFJNC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.55, ALogP 5.29, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): O=C(Cc1coc(-c2ccc(F)cc2)n1)NCc1ccccc1
InChIKey: KBLGMEAYKKOZNE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.33, ALogP 3.34, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Nc1ccccc1C(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: OXADWIWBQNXZSM-FNORWQNLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.28, ALogP 2.89, HBA 4, HBD 1, PSA 61.55, QED 0.53
Compound (SMILES): Cc1nc(NC(=O)c2cccc(Cl)c2)sc1C(=O)N1CCCCC1
InChIKey: OBXVSBYUBCOKIZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.87, ALogP 3.98, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COC(=O)c1ccc(CSc2nc(C)nc3sc(C)c(C)c23)o1
InChIKey: KACYIDRIFUHBGE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.45, ALogP 4.29, HBA 7, HBD 0, PSA 65.22, QED 0.4
Compound (SMILES): Cc1cc(C(=O)CSc2nc(O)c3ccccc3n2)c(C)n1CC1CCCO1
InChIKey: UFBURENMJGPPNQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.5, ALogP 3.91, HBA 7, HBD 1, PSA 77.24, QED 0.39
Compound (SMILES): Cc1cscc1-c1ccc(C(=O)Nc2c(C)cccc2C)o1
InChIKey: FKENMOWHEIWXNR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 311.41, ALogP 5.19, HBA 3, HBD 1, PSA 42.24, QED 0.72
Compound (SMILES): Cc1cccc(-c2nnc(-c3ccc(N)cc3)o2)c1
InChIKey: QCXDYMOOTFTKRO-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 251.29, ALogP 3.29, HBA 4, HBD 1, PSA 64.94, QED 0.71
Compound (SMILES): CCc1ccc(N(C(=O)c2ccoc2C)C(C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1
InChIKey: IZAHCQNYZNJCCX-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.57, ALogP 5.61, HBA 4, HBD 1, PSA 71.78, QED 0.47
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)Nc4cccc(C)n4)sc3n2)cc1
InChIKey: FOTRWRRWJIZJRZ-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 378.46, ALogP 4.34, HBA 6, HBD 1, PSA 68.52, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)NCCSC)sc3n2)cc1
InChIKey: WETZRMDJVYBBJP-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 441.5, ALogP 4.67, HBA 6, HBD 2, PSA 77.24, QED 0.54
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc(O)c2ccccc2n1
InChIKey: TZZCJIHEEQSBBZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 381.5, ALogP 4.25, HBA 5, HBD 1, PSA 66.32, QED 0.53
Compound (SMILES): COc1ccc(CNc2nc(Cl)c(-c3ccc(OC)c(OC)c3)n(-c3ccccc3)c2=O)cc1
InChIKey: AQTFDTWCEUAWPB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.95, ALogP 5.19, HBA 7, HBD 1, PSA 74.61, QED 0.38
Compound (SMILES): CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)n1
InChIKey: RRSBAVDVIKGERH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.49, ALogP 1.8, HBA 12, HBD 1, PSA 130.35, QED 0.42
Compound (SMILES): CC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2Cc2ccc(F)cc2)CC1
InChIKey: YOUVSYQBNNLMQM-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 408.53, ALogP 3.75, HBA 6, HBD 0, PSA 50.08, QED 0.62
Compound (SMILES): OC[C@@H]1[C@@H](c2ccc(F)cc2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: VUFZASPEXYQTLI-NHCUHLMSSA-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 346.41, ALogP 4.19, HBA 3, HBD 1, PSA 35.83, QED 0.77
Compound (SMILES): CCOc1ccccc1C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: GWVDYOHXLPCVGH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.44, ALogP 5.53, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CCSc1ccccc1
InChIKey: HROOTLKMPSVNIJ-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.28, ALogP 4.88, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1cc(C)c(O)c(-c2cc(C(=O)NCc3ccccc3)[nH]n2)c1
InChIKey: LREJQZYPPYBBND-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 3016.08 nM (pChEMBL 5.519999980926514)
Descriptors: MW 321.38, ALogP 3.33, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): Nn1c(Nc2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIKey: HPSYQHKLRGTGNT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.37, ALogP 2.4, HBA 6, HBD 2, PSA 72.94, QED 0.71
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])s2)C(=O)NC1=S
InChIKey: FVQLBIHAFGXEJD-ALCCZGGFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.34, ALogP 1.3, HBA 6, HBD 1, PSA 92.55, QED 0.3
Compound (SMILES): CC1CCC2C(=O)OC(CO)CN2C1c1ccc(Br)cc1
InChIKey: MVTNSOOORIFBMO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.24, ALogP 2.51, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CC[C@H](C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: PCZOHLXUXFIOCF-ZLFACDPRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N(C)C)nc32)cc1
InChIKey: OITXWEPKQMVQCP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.4, ALogP 3.2, HBA 7, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): CC(C)NC(=O)N1CC[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: ZXXRFIQFTNXKHH-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.44, ALogP 4.77, HBA 2, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): Cc1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1
InChIKey: SZOWAIVUSZXVEK-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 331.44, ALogP 5.28, HBA 4, HBD 1, PSA 37.81, QED 0.55
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: QYNCNUPUAVWHPH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.42, ALogP 3.28, HBA 7, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): Cc1nc(Nc2cnc(/C=C/c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cn2)cc(N2CCNCC2)n1.O=C(O)C(F)(F)F
InChIKey: HZOXBVPYVSOPDG-HRNDJLQDSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 574.61, ALogP 5.48, HBA 8, HBD 3, PSA 107.96, QED 0.27
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: ZIIUUSVHCHPIQD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.37, ALogP 4.43, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CN(C)c1ncc2ncc(=O)n(CCc3ccccc3)c2n1
InChIKey: JWXNMZDAMLZWBS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.35, ALogP 1.5, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): O=C(NC1CCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O
InChIKey: KGMUUGNWSHQKKS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.48, ALogP 4.02, HBA 4, HBD 3, PSA 108.13, QED 0.51
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCC4CCCO4)c(=N)n3C(C)C)c(=O)n2c1
InChIKey: IGEGQMRYOQZWLH-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.46, ALogP 1.93, HBA 7, HBD 2, PSA 101.48, QED 0.66
Compound (SMILES): Cc1cc(O)c(C(c2cccc(F)c2)N2CCN(c3ccccc3)CC2)c(=O)n1Cc1ccco1
InChIKey: IFPDQDQOWSFWFJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 473.55, ALogP 4.55, HBA 6, HBD 1, PSA 61.85, QED 0.45
Compound (SMILES): COCCn1c(=O)c(-c2cccc(Cl)c2)nc2cncnc21
InChIKey: PSRLNJNYMHEUTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.75, ALogP 2.15, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2)cc1
InChIKey: UAMLDZXTGDLMFP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 543.51, ALogP 6.28, HBA 3, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): CCCCCCCCCCCCC/C=C\[C@@H](O)[C@H](CO)NC(C)=O
InChIKey: BLTCBVOJNNKFKC-JYFPHDFCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.54, ALogP 4.1, HBA 3, HBD 3, PSA 69.56, QED 0.29
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)c1
InChIKey: RUIJPWNGWFSZPJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.55, ALogP 3.51, HBA 7, HBD 1, PSA 80.76, QED 0.59
Compound (SMILES): Cc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1
InChIKey: LFMIQZVWJQTVRT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.49, ALogP 4.88, HBA 3, HBD 2, PSA 69.22, QED 0.49
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OC)C(C(=O)OC)CC3)cc1
InChIKey: HUJKODRLNVCGRG-KPKJPENVSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 429.49, ALogP 3.79, HBA 7, HBD 1, PSA 90.93, QED 0.53