lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: HQRGXNLWCBQAIW-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 320.37, ALogP 1.83, HBA 8, HBD 0, PSA 79.13, QED 0.59
Compound (SMILES): O=C1CN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CCN1
InChIKey: MWZLSFBFOCNQAE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.46, ALogP 2.57, HBA 6, HBD 1, PSA 71.01, QED 0.76
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(F)cc2)sc2c1CCC2
InChIKey: NLRYUTAQBUMKMQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.47, ALogP 4.58, HBA 4, HBD 2, PSA 50.69, QED 0.36
Compound (SMILES): CCCCSc1nnc2c(n1)OC(c1ccc(Br)s1)N(C(C)=O)c1ccccc1-2
InChIKey: QTRDKWXQSGZFCA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 491.44, ALogP 5.7, HBA 7, HBD 0, PSA 68.21, QED 0.34
Compound (SMILES): CCOc1cccc(NC(=O)/C(C#N)=C\c2cn(CC(=O)O)c3ccccc23)c1
InChIKey: AVFLHMGAGZICDR-GDNBJRDFSA-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 389.41, ALogP 3.67, HBA 5, HBD 2, PSA 104.35, QED 0.47
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(CCC1CCCCC1)=N2
InChIKey: VLWMUSJPPDIPPS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.39, ALogP 3.4, HBA 6, HBD 1, PSA 68.39, QED 0.73
Compound (SMILES): Cc1ccccc1OC(C)c1nc(-c2ccccc2)no1
InChIKey: WJGZMDUXVBONMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.33, ALogP 4.19, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(N2CCCCC2)o1
InChIKey: QAFJMUJCDIMTMX-MDZDMXLPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.37, ALogP 3.72, HBA 5, HBD 0, PSA 62.29, QED 0.86
Compound (SMILES): N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1cccs1
InChIKey: MQCAXPORVOCTBZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.47, ALogP 3.97, HBA 5, HBD 0, PSA 47.34, QED 0.82
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc3c(c2)CCN3CCCCl)C(=O)NC1=S
InChIKey: HPSFTRGEUOVXOV-SDNWHVSQSA-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 377.9, ALogP 2.32, HBA 4, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): CC(NC(=O)c1ccccc1Br)c1ccc2c(c1)CCCC2
InChIKey: PPJKVBQGIMJYBO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 358.28, ALogP 4.82, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1ccc2oc(-c3ccc(C)c(NC(=O)Cc4cccs4)c3)nc2c1
InChIKey: JRZUETATZWRLGT-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.45, ALogP 5.35, HBA 4, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nccc(C)n2)c1C
InChIKey: VMFNCJFMUKBMAO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.41, ALogP 2.88, HBA 6, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): COC(=O)COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIKey: CXEIWWXPQRZSBH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  48040 nM (pChEMBL 4.317999839782715)
Descriptors: MW 456.54, ALogP 3.47, HBA 7, HBD 0, PSA 103.81, QED 0.48
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3cccs3)nc2c1)c1ccco1
InChIKey: LMQKIWHZTIQKJA-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 309.35, ALogP 4.14, HBA 4, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): Cc1onc(NC(=O)c2ccc([N+](=O)[O-])o2)c1Br
InChIKey: ADOWXLLBBLZSCS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 316.07, ALogP 2.5, HBA 6, HBD 1, PSA 111.41, QED 0.69
Compound (SMILES): CN1CCN(c2ncncc2-c2ccoc2)CC1
InChIKey: BEZLZANCGQODDU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.3, ALogP 1.49, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): NC(=O)c1nn(-c2ccccc2)nc1N
InChIKey: LLMDNAOXHXCIOB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 203.21, ALogP -0.05, HBA 5, HBD 2, PSA 99.82, QED 0.71
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)N2CCC(CN3CCCCCC3)CC2)c1
InChIKey: VDPQYGDBAOXVLD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.52, ALogP 3.98, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): c1ccc(Cc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIKey: AZNGYUYOTANWBJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.4, ALogP 3.29, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): CCOP(C)(=S)SCC(=O)NC(C)C(=O)O
InChIKey: AEKMYNBLUOOBNJ-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 285.33, ALogP 1.28, HBA 5, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): CN(C(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)C1CCCCC1
InChIKey: IOZDANKKISHPMB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 446.58, ALogP 4.54, HBA 5, HBD 0, PSA 65.34, QED 0.69
Compound (SMILES): C#CCN1C(=O)C2(C(C#N)=C(N)OC(C)=C2C(=O)OCc2ccccc2)c2ccccc21
InChIKey: LKTWHQLGBLDGCK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.44, ALogP 2.65, HBA 6, HBD 1, PSA 105.65, QED 0.6
Compound (SMILES): O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1cccc(F)c1
InChIKey: OTBJFCLEOZKIOJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.29, ALogP 3.59, HBA 4, HBD 2, PSA 84.27, QED 0.35
Compound (SMILES): CCc1nnc2n1N=C(c1ccc(-c3ccc(Cl)cc3Cl)o1)CS2
InChIKey: RNKKYLUKZMDNLQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.27, ALogP 4.77, HBA 6, HBD 0, PSA 56.21, QED 0.66
Compound (SMILES): CCCc1n[nH]c2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C(=O)OC)=C(N)O2
InChIKey: HGLIYONCBSFZTF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 2.93, HBA 6, HBD 2, PSA 110.54, QED 0.59
Compound (SMILES): CCOc1ccc(-c2[nH]nc(C)c2Oc2ccc(OC)cc2)c(O)c1
InChIKey: RLECCWRYKOQKCK-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 340.38, ALogP 4.29, HBA 5, HBD 2, PSA 76.6, QED 0.7
Compound (SMILES): O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2ccc(F)cc2)c2ccc(F)cc12
InChIKey: RPHARLQSEQIZBG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.87, ALogP 4.81, HBA 4, HBD 0, PSA 56.14, QED 0.45
Compound (SMILES): Clc1ccc2c(c1)c1ccccc1n2CN1CCOCC1
InChIKey: HQIBBCCIYYTFRJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.79, ALogP 3.74, HBA 3, HBD 0, PSA 17.4, QED 0.72
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CCC(=O)Nc2ccc3nc(N4CCC(C)CC4)cc(C)c3c2)CC1
InChIKey: QJMYORVIDABGHE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 548.13, ALogP 5.81, HBA 5, HBD 1, PSA 68.78, QED 0.42
Compound (SMILES): O=C1CCC(NC(=O)c2ccccc2)C(=O)N1
InChIKey: QDCDITVKCKBZTO-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 0.22, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): O=C(NCc1ccco1)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: VWNCTUPXYXYUEH-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 390.44, ALogP 2.31, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)OCCSS(=O)(=O)[O-].[Na+]
InChIKey: SECWUMNUGHEIEA-UHFFFAOYSA-M
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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.41, ALogP 1.97, HBA 5, HBD 3, PSA 108.49, QED 0.4
Compound (SMILES): COc1cccc(OC(=O)CSc2nnc(-c3ccccc3Br)o2)c1
InChIKey: ZVYXCLJGAORGDZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.27, ALogP 4.21, HBA 7, HBD 0, PSA 74.45, QED 0.34
Compound (SMILES): CCC(C)Nc1nc(SC(C(C)=O)C(C)=O)nc(N(C)C)n1
InChIKey: DZZLXZPUNIGXKM-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 325.44, ALogP 1.79, HBA 8, HBD 1, PSA 88.08, QED 0.57
Compound (SMILES): Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(N)=O
InChIKey: UVMKTJOAOMTUJA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.41, ALogP 0.82, HBA 8, HBD 1, PSA 95.8, QED 0.7
Compound (SMILES): COc1ccc(-c2nnc(SCc3cccnc3)o2)cc1
InChIKey: LXKNZZSUPXEMFY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.36, ALogP 3.43, HBA 6, HBD 0, PSA 61.04, QED 0.67
Compound (SMILES): CCOC(=O)CSc1nc(O)c2c(C)c(C(=O)O)sc2n1
InChIKey: VYNGRGLLPBVZMN-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.37, ALogP 2.06, HBA 8, HBD 2, PSA 109.61, QED 0.49
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccccc1C(=O)Nc1ccccc1
InChIKey: COCPWSROQBFTBZ-ZHACJKMWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.31, ALogP 2.52, HBA 3, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(N(C)C)cc3)o2)cc1
InChIKey: ZBCNYCOMBDHZAQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.34, ALogP 3.48, HBA 5, HBD 0, PSA 51.39, QED 0.74
Compound (SMILES): CCN(CC)CCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: PJOGXJQQEPCXNN-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.54, ALogP 3.34, HBA 7, HBD 1, PSA 94.11, QED 0.49
Compound (SMILES): COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CC(C)(C)NC2(C)C
InChIKey: YYZXKSSBIJRBOI-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.57, ALogP 4.56, HBA 7, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): COc1cc(C(=O)COC(=O)Cc2cnc3sccn23)cc(OC)c1OC
InChIKey: JUEYNKAYDHVQET-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.42, ALogP 2.39, HBA 9, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): Cn1c2ccccc2c2nnc(SCc3ccc4nonc4c3)nc21
InChIKey: OEFGNEWXBMYHQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.39, ALogP 3.35, HBA 8, HBD 0, PSA 82.52, QED 0.46
Compound (SMILES): N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2cnccn2)CC3)cc1
InChIKey: FJXFCUIGKJDLAF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.48, ALogP 2.87, HBA 5, HBD 0, PSA 73.12, QED 0.82
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCCC1
InChIKey: MCYNEFYITFNDKG-QINSGFPZSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.95, ALogP 3.94, HBA 4, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): Cc1ccc(N=C(S)N2CCN(c3nccc(C(F)(F)F)n3)CC2)c(C)c1
InChIKey: FUEHFVWMYUQDJJ-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 395.45, ALogP 3.85, HBA 4, HBD 1, PSA 44.62, QED 0.48
Compound (SMILES): CCOC(=O)c1c(N=C(S)NC)sc2c1CC(C)(C)SC2
InChIKey: YWIMYFYWSDNJCY-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 344.53, ALogP 3.63, HBA 5, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(-c3ccccc3)n21
InChIKey: CSCOJYVCYSWDLT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.36, ALogP 3.9, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(Cl)cc1
InChIKey: WQOFUJIIAAEVMJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.83, ALogP 4.44, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): COCc1nnc(NC(=O)c2cccs2)s1
InChIKey: ALTOIPJKVVQPCZ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 255.32, ALogP 2, HBA 6, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): Cc1ccc2[nH]c(O)c(N=Nc3nc4ccccc4s3)c2c1
InChIKey: TUYONWWRNVOFNX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.37, ALogP 5.21, HBA 5, HBD 2, PSA 73.63, QED 0.5
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(O)n1
InChIKey: CJXXZJBDASRIRO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.57, ALogP 2.92, HBA 9, HBD 3, PSA 139.9, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C)c1
InChIKey: UPSWZNMPOVJZIZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.42, ALogP 5.1, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: NEKPNXOTAQDEQZ-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.75, ALogP 3.01, HBA 5, HBD 0, PSA 57.01, QED 0.82
Compound (SMILES): O=C(Cc1cccs1)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: IEHGOGPJKBQFOJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.52, ALogP 3.12, HBA 8, HBD 1, PSA 97.03, QED 0.5
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: QLQHUMIUXHOSBK-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 344.42, ALogP 3.11, HBA 4, HBD 0, PSA 49.33, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)c(NC(=O)c3ccccc3OC)cn2)cc1
InChIKey: ZMFYOFBHISMWLO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.43, ALogP 3.91, HBA 5, HBD 2, PSA 89.55, QED 0.66
Compound (SMILES): O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: DRKIPNUDTIIJLM-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 482.54, ALogP 3.79, HBA 5, HBD 2, PSA 96.55, QED 0.44
Compound (SMILES): CC(=O)c1csc(Nc2ccccc2Cl)n1
InChIKey: CKTQMHYEPIBWOE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 > 188000 nM (pChEMBL 3.7260000705718994)
Descriptors: MW 252.73, ALogP 3.74, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1
InChIKey: ILCZMQPFXAPYHM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.59, ALogP 4.55, HBA 7, HBD 1, PSA 73.97, QED 0.39
Compound (SMILES): Cc1ccc(-n2nnnc2CNC(=O)c2ccc([N+](=O)[O-])o2)cc1C
InChIKey: BQUGMCXZRKYOFF-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 21539 nM (pChEMBL 4.670000076293945)
Descriptors: MW 342.32, ALogP 1.71, HBA 8, HBD 1, PSA 128.98, QED 0.55
Compound (SMILES): CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(OC)ccc32)cc1
InChIKey: RWDVIAQMBUKRKM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.54, ALogP 4.18, HBA 6, HBD 1, PSA 94.47, QED 0.39
Compound (SMILES): CCOc1cc(Br)cc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)c1O
InChIKey: YRKVTHXSHLPROS-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 549.38, ALogP 6.09, HBA 4, HBD 5, PSA 135.64, QED 0.17
Compound (SMILES): O=C(c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: JQQHQPKOGULZSL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 513.05, ALogP 4.57, HBA 6, HBD 0, PSA 55.81, QED 0.4
Compound (SMILES): CCCn1c(O)c(N=Nc2ccc3ccccc3n2)c2ccccc21
InChIKey: CWNNMLYAHBOAIW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.39, ALogP 5.72, HBA 5, HBD 1, PSA 62.77, QED 0.49
Compound (SMILES): CN(C)C(=O)/C(C#N)=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1
InChIKey: OFHDYWCFIYUAOT-YFHOEESVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.71, ALogP 4.84, HBA 4, HBD 0, PSA 57.24, QED 0.53
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: RMIQTQJRQFAJKF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.57, ALogP 3.32, HBA 5, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CCCCN=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIKey: ZAFSEGHIYWSCQT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.47, ALogP 2.62, HBA 4, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): Cc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cccc1[N+](=O)[O-]
InChIKey: ZNTGMLBXAKPZMO-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 359.81, ALogP 3.52, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): COC(=O)/C(C#N)=C/c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O
InChIKey: ZHORVJAXEBVEJU-CPNJWEJPSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.52, ALogP 2.13, HBA 10, HBD 0, PSA 109.4, QED 0.3
Compound (SMILES): COc1ccccc1-c1noc(CCC(=O)Nc2cccc(C)c2)n1
InChIKey: AWMXYGODVXFUDF-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 337.38, ALogP 3.62, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): CSc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1
InChIKey: QRDYMFTUSGOIAH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.37, ALogP 2.62, HBA 7, HBD 1, PSA 85.09, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3nc4ccccc4c(=O)n3c2)CC1
InChIKey: ATBNWKYSEPHVCX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.43, ALogP 2.2, HBA 6, HBD 1, PSA 93.01, QED 0.69
Compound (SMILES): c1ccc(-c2nnc3sc(CN4CCc5ccccc54)cn23)cc1
InChIKey: CZEOVHGKEIYKCI-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 332.43, ALogP 4.02, HBA 5, HBD 0, PSA 33.43, QED 0.57
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccc([N+](=O)[O-])o1
InChIKey: UHUPDMWUYKRNOM-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 282.25, ALogP 3.59, HBA 4, HBD 1, PSA 85.38, QED 0.59
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1ccccc1
InChIKey: SBAYNQGWPJSALG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.37, ALogP 3.7, HBA 5, HBD 0, PSA 47.9, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc(-c2nnc(N3CCOCC3)c3ccccc23)ccc1N1CCOCC1
InChIKey: ACDFAIPTJCDFGF-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 421.46, ALogP 2.88, HBA 8, HBD 0, PSA 93.86, QED 0.47
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1OC
InChIKey: XKYQUQDMGJYQSS-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 476.61, ALogP 3.71, HBA 9, HBD 0, PSA 68.54, QED 0.38
Compound (SMILES): CSc1nc2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2s1
InChIKey: ZEJHJCWNGMWACN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.35, ALogP 5.13, HBA 5, HBD 1, PSA 59.06, QED 0.61
Compound (SMILES): O=C(O)c1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)o1
InChIKey: YDSZVOWSROECBP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.3, ALogP 3.15, HBA 5, HBD 1, PSA 89.88, QED 0.74
Compound (SMILES): CC(C)(C)C1C=C(Sc2ccccc2)C(=O)O1
InChIKey: VMWPFAJHZPXAMW-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 248.35, ALogP 3.63, HBA 3, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)N1CCOCC1
InChIKey: SVQMHNONOBTIGG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.39, ALogP 0.07, HBA 7, HBD 2, PSA 123.27, QED 0.51
Compound (SMILES): CCCCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: SQEWZIXOGBCZIM-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 563.68, ALogP 3.38, HBA 10, HBD 2, PSA 141.13, QED 0.25
Compound (SMILES): O=C(/C=C\Nc1ccccn1)c1ccccc1
InChIKey: WXSJJFDDJPPOOO-LUAWRHEFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.26, ALogP 2.89, HBA 3, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nnc3n2CCS3)cc1
InChIKey: VNFVQSRTHCEODA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) after 60 mins by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 302.4, ALogP 2.93, HBA 5, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1c1nncs1
InChIKey: CKIQZWMVMKNOSE-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 281.3, ALogP 2.49, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): CCOc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2F)c1
InChIKey: XPSJQVRUDYJFBP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.48, ALogP 5.49, HBA 2, HBD 1, PSA 45.33, QED 0.48
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1cccc(C(F)(F)F)c1
InChIKey: CCQNMQPDEUYZDR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.38, ALogP 3.47, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cc1sc(NC(=O)CCl)c(C(=O)c2ccccc2)c1C
InChIKey: IBUCDUYBJWBWGK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.8, ALogP 3.77, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)c2ccccc2C(=O)O)cc1
InChIKey: DFCNMKRMECGGSN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.34, ALogP 0.79, HBA 5, HBD 4, PSA 138.59, QED 0.6
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(Nc3cc4c5c(ccc6c7ccc8c9c(cc(Nc%10cccc%11c%10C(=O)c%10ccccc%10C%11=O)c(c3c56)c97)-c3ccccc3C8=O)C(=O)c3ccccc3-4)cccc21
InChIKey: UGSQFDNHGAUKMD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 898.93, ALogP 13.2, HBA 8, HBD 2, PSA 126.48, QED 0.13
Compound (SMILES): Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccncc1
InChIKey: ZFHDWHXOXINKMF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 457.53, ALogP 4.6, HBA 6, HBD 1, PSA 92.62, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl
InChIKey: VZYJKEIYBZAVDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.65, ALogP 5.34, HBA 2, HBD 3, PSA 53.16, QED 0.3