lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2[nH]nc3ccccc23)c(C)n1C
InChIKey: YHVQQQWCCMOXII-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.34, ALogP 2.56, HBA 5, HBD 1, PSA 76.98, QED 0.59
Compound (SMILES): O=C(NC(=S)NCCc1ccccn1)c1ccco1
InChIKey: YPXZJSXSTZYGAV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.33, ALogP 1.52, HBA 4, HBD 2, PSA 67.16, QED 0.83
Compound (SMILES): CCc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1
InChIKey: ZIMVFHAJJBGCTE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 415.56, ALogP 3.57, HBA 5, HBD 1, PSA 75.44, QED 0.6
Compound (SMILES): CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1cccs1
InChIKey: KXYHSWVNVDYDNH-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 388.52, ALogP 4.15, HBA 7, HBD 1, PSA 80.64, QED 0.49
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: QZMYCTFGXQAUDS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.37, ALogP 1.73, HBA 7, HBD 1, PSA 111.24, QED 0.58
Compound (SMILES): O=C(C1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCn2c1nc1ccccc12
InChIKey: QNEZKPVRJPTWRI-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 447.52, ALogP 2.78, HBA 6, HBD 0, PSA 88.4, QED 0.48
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2nc(N3CCCCC3)sc12
InChIKey: VOURJZUOTXNCLL-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 339.42, ALogP 4.05, HBA 5, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): Oc1c2cnnc-2nc(SCc2ccccc2F)n1-c1ccc(Br)cc1
InChIKey: SMEQVOAIGMUQQE-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 431.29, ALogP 4.67, HBA 6, HBD 1, PSA 63.83, QED 0.38
Compound (SMILES): O=C(Nc1ncccc1O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: PJBUNGKYGVSJMP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.44, ALogP 2.79, HBA 5, HBD 2, PSA 99.6, QED 0.71
Compound (SMILES): CCCCC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIKey: SCYCBLSAQGJWEG-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 348.41, ALogP 3.63, HBA 6, HBD 1, PSA 113.68, QED 0.89
Compound (SMILES): CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(C(=O)OC)cc3)cc2NC1=O
InChIKey: LKJNNLYCLJCNDY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 462.55, ALogP 3.1, HBA 7, HBD 2, PSA 118.64, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1
InChIKey: QLBZWNIWZRCLKC-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 332.83, ALogP 4.45, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)c2C(N)=O)C1.Cl
InChIKey: JJKFVVHPSFTJPA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 524.67, ALogP 3.62, HBA 6, HBD 2, PSA 112.81, QED 0.51
Compound (SMILES): CC(=O)c1cccc(CN2CCCC(CCC(=O)NCc3ccc(C)o3)C2)c1
InChIKey: TWTXHJRWPVVZDC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.5, ALogP 4.1, HBA 4, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2cc(OC)ccc2OC)cc1
InChIKey: MSWFSMGEZVGEBQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.46, ALogP 4.08, HBA 7, HBD 1, PSA 98.44, QED 0.52
Compound (SMILES): Cc1nn2c(N3CCOCC3)c3c(nc2c1-c1ccccc1)CCCC3
InChIKey: LYYVZBFRIMYVES-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 348.45, ALogP 3.42, HBA 5, HBD 0, PSA 42.66, QED 0.71
Compound (SMILES): CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(COCC(=O)O)oc2cc1O
InChIKey: QICRAZJGPNUXLJ-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 425.46, ALogP 4.33, HBA 7, HBD 2, PSA 109.86, QED 0.45
Compound (SMILES): Cc1cc(C)nc(NC(=NC(=O)C(C)(C)C)NCCc2c[nH]c3ccccc23)n1
InChIKey: OOXFPKSUOVNIET-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 392.51, ALogP 3.75, HBA 3, HBD 3, PSA 95.06, QED 0.46
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1ccc(F)cc1
InChIKey: RQJUZWRDCVBOMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.26, ALogP 3.56, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CCCCOc1ccc(-c2ncc(Cl)cn2)cc1
InChIKey: FDKAZDCKFFARNA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 262.74, ALogP 3.98, HBA 3, HBD 0, PSA 35.01, QED 0.76
Compound (SMILES): O=C(Oc1ccccc1C(=O)Nc1ccccc1)c1ccccc1Br
InChIKey: IMZGCDAIALAIRY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.24, ALogP 4.92, HBA 3, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): O=C1NC[C@H](Cc2ccc(O)cc2)N(CCc2cccc3ccccc23)C1=O
InChIKey: JDNSDTOPXLFFFM-IBGZPJMESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 374.44, ALogP 2.66, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc2oc(SC3CCOC3=O)nc2c1
InChIKey: LMMZEUQYDDWGHJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.47, ALogP 3.04, HBA 8, HBD 1, PSA 107.73, QED 0.61
Compound (SMILES): Cn1c2ccccc2c2cnn(CC(=O)O)c(=O)c21
InChIKey: REOQJLRDYZWRRM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.25, ALogP 0.97, HBA 5, HBD 1, PSA 77.12, QED 0.74
Compound (SMILES): Cn1c(/C(C#N)=C/C2CC=CCC2)nc2ccccc21
InChIKey: OJYZGNBYYSIUDR-SDNWHVSQSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.34, ALogP 3.84, HBA 3, HBD 0, PSA 41.61, QED 0.61
Compound (SMILES): COc1ccccc1-c1nnc2sc(-c3cnccn3)nn12
InChIKey: ITYGYRHLKWYXFV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.34, ALogP 2.32, HBA 8, HBD 0, PSA 78.09, QED 0.58
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIKey: WBZMDMLWRBHWGK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.42, ALogP 1.95, HBA 9, HBD 1, PSA 112.39, QED 0.44
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1
InChIKey: OXWJJWSYTHJQNV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.59, ALogP 4.5, HBA 5, HBD 1, PSA 55.09, QED 0.45
Compound (SMILES): O=C(NCN1CCc2ccccc2C1)c1cnccn1
InChIKey: QHHNAVDWGLDQCL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 8033 nM (pChEMBL 5.090000152587891)
Descriptors: MW 268.32, ALogP 1.22, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): Clc1ccc(-n2cc(COCc3ccccc3)nn2)cc1
InChIKey: BIGFCLISERWQGI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 299.76, ALogP 3.64, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): Cc1cccc(NC2=NC(=O)S/C2=C\c2ccco2)c1
InChIKey: DJJCSPMUERTOAV-LCYFTJDESA-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 284.34, ALogP 4.31, HBA 4, HBD 1, PSA 54.6, QED 0.89
Compound (SMILES): c1ccc(OCc2nnc(-c3ccccc3)o2)cc1
InChIKey: MMQRBXOOBHQJRY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.27, ALogP 3.32, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): O=C(O)CSCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: TUELXDWAUCCNCG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.44, ALogP 3.72, HBA 5, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): CCCCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21
InChIKey: MZCFJFYZKVHMAH-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 345.44, ALogP 4.24, HBA 5, HBD 1, PSA 68.53, QED 0.54
Compound (SMILES): CCC1C(=O)N=C(SCC(=O)NC2CCCCC2)NC1=O
InChIKey: ZBEJALOQGFIDIA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.41, ALogP 1.21, HBA 4, HBD 2, PSA 87.63, QED 0.76
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)NCc4ccccc4)c(C)n3n2)c1
InChIKey: DXKVFFVWZIHJDN-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 444.54, ALogP 4.28, HBA 6, HBD 1, PSA 77.75, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIKey: VHNHKZXZSDVFMP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.52, ALogP 4.84, HBA 6, HBD 2, PSA 93.19, QED 0.37
Compound (SMILES): CSCC(C)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1
InChIKey: NLUWWWSDVXSKEM-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 34866 nM (pChEMBL 4.460000038146973)
Descriptors: MW 399.56, ALogP 3.61, HBA 5, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): CCCn1nc(NC(=O)C2CCCO2)c2cc3ccc(C)cc3nc21
InChIKey: RIZPTKGTFXQPBT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.41, ALogP 3.42, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): c1cc2c(cc1-c1cnc3n1CCC3)OCCO2
InChIKey: KTMZVNFEULYZQH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 242.28, ALogP 2.27, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: PJMJPLPCWSRRDH-AATRIKPKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 391.26, ALogP 4.15, HBA 3, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): CCc1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2n1
InChIKey: DZUYFLJEVDDPOT-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 366.44, ALogP 3.94, HBA 6, HBD 0, PSA 61.31, QED 0.39
Compound (SMILES): C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccoc1
InChIKey: GOAVATSLOKIUGD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.29, ALogP 2.09, HBA 6, HBD 1, PSA 98.48, QED 0.67
Compound (SMILES): Cc1cc(SCC(=O)c2ccc(Cl)cc2)nc(O)n1
InChIKey: WXKBUYMEXSMXHL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 294.76, ALogP 3.12, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): NC(=NO)c1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: DJTPXVULNONQRD-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.39, ALogP 0.95, HBA 7, HBD 2, PSA 103.76, QED 0.37
Compound (SMILES): COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccco2)c1
InChIKey: RNNBTAGXFKHENJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.39, ALogP 3.46, HBA 6, HBD 1, PSA 92.87, QED 0.65
Compound (SMILES): Fc1cnc(N2CCOCC2)nc1N1CCc2ccccc21
InChIKey: UZDBJSPYNWAVMX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 300.34, ALogP 2.15, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): COc1cccc(-c2csc(NC(C)=O)n2)c1
InChIKey: ZPCBLMNNEARNKK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.31, ALogP 2.78, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cn(CC)c(=O)c3cc(OC)c(OC)cc23)C1
InChIKey: AJBIQNQGDLJIBE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.47, ALogP 2.45, HBA 7, HBD 0, PSA 87.07, QED 0.67
Compound (SMILES): COc1ccc(-n2c(COc3cccc4cccnc34)nnc2SCC(=O)O)cc1
InChIKey: DJKQHBYJURERLT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.47, ALogP 3.58, HBA 8, HBD 1, PSA 99.36, QED 0.43
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)c1
InChIKey: WDKFTCRFTLQEFF-LDADJPATSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 41176 nM (pChEMBL 4.380000114440918)
Descriptors: MW 472.55, ALogP 2.09, HBA 7, HBD 1, PSA 123.72, QED 0.37
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(C(=O)NC2CCCC2)cc1)c1ccncc1
InChIKey: UPBXWYDKKNNXTH-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 388.45, ALogP 1.38, HBA 5, HBD 3, PSA 117.26, QED 0.65
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: SDLXHFCCBQVRAI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 499.96, ALogP 4.37, HBA 7, HBD 2, PSA 94.09, QED 0.4
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1
InChIKey: AQWLMIPFBWNYFH-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 465.55, ALogP 4.47, HBA 7, HBD 1, PSA 73.97, QED 0.37
Compound (SMILES): COc1ccccc1-c1c[nH]nc1-c1ccc(OCc2ccccc2)cc1O
InChIKey: IZLOUSRSKHUMQL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.42, ALogP 5.04, HBA 4, HBD 2, PSA 67.37, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccc(O)cc1
InChIKey: CZBUKWHFBZCSMZ-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 251.28, ALogP 1.46, HBA 4, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): Oc1cc(/C=C/c2cccs2)nc2ccccc12
InChIKey: KOCZMILIFMURPN-BQYQJAHWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.33, ALogP 4.17, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): O=C(CN1CCC(NC(=O)c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2
InChIKey: HSVKGPNJNHBZDI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.42, ALogP 2.39, HBA 5, HBD 2, PSA 79.9, QED 0.81
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2)N1CCCC1
InChIKey: NKFKDQCQWUTHJC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.53, ALogP 5.23, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): COc1cnn(-c2ccc(C)cc2)c(=O)c1Br
InChIKey: JKCBFBQIFJXUNQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.14, ALogP 2.31, HBA 4, HBD 0, PSA 44.12, QED 0.85
Compound (SMILES): COC(=O)c1cccc(CN2C(=O)SC(Nc3ccccc3)C2=O)c1
InChIKey: MYXAQSVSDHTKPH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.4, ALogP 3.11, HBA 6, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): COc1ccc(-c2onc(C)c2-c2ccc(C(=O)OC(C)C)o2)c(O)c1
InChIKey: NVICOHXQPPKJOM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.36, ALogP 4.19, HBA 7, HBD 1, PSA 94.93, QED 0.68
Compound (SMILES): CCCN(CCC)C(=O)CC(c1ccccc1)c1cc(Br)ccc1O
InChIKey: ZZXFMSSBEKQTJB-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 404.35, ALogP 5.33, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): CCCN1C(=O)/C(=C/c2c(N3CCNC(=O)C3CC(=O)OCC)nc3c(C)cccn3c2=O)SC1=S
InChIKey: GBWGOJNLKISHJY-ATVHPVEESA-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 529.64, ALogP 1.87, HBA 10, HBD 1, PSA 113.32, QED 0.33
Compound (SMILES): COc1cc(Br)cc(CN2CCN(C/C=C/c3ccccc3)CC2)c1O
InChIKey: QBWDPQSAVBQBTI-VMPITWQZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.35, ALogP 3.99, HBA 4, HBD 1, PSA 35.94, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)cc1
InChIKey: YVHSRTXFORQCTF-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.41, ALogP 4.39, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2CC2CCCO2)c(C)c1
InChIKey: GLGDJBIGZQGNLW-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 472.64, ALogP 4.18, HBA 9, HBD 2, PSA 93.96, QED 0.45
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(F)cc1)C1CC(c2cccnc2)=NO1
InChIKey: QKZWTHHTYSWXLF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.36, ALogP 0.72, HBA 6, HBD 2, PSA 109.75, QED 0.76
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@]3(O)C[C@@H]12
InChIKey: KLMULHKUMZKNJD-WZVUWSIYSA-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 248.28, ALogP 1, HBA 4, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): Cl.NC(=O)CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1
InChIKey: TYPSPXPIJZLWNJ-PPHPATTJSA-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 317.37, ALogP 1.37, HBA 6, HBD 3, PSA 123.82, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3n2)cc1S(=O)(=O)N(C)C
InChIKey: REWOYCGJXJSSRQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.45, ALogP 3.05, HBA 4, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C
InChIKey: ZDHZJUSCIZSHGD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 497.57, ALogP 2.92, HBA 7, HBD 1, PSA 114.9, QED 0.5
Compound (SMILES): Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1Cc1cccs1
InChIKey: KPVVUCIVCZMKDY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.48, ALogP 3.61, HBA 8, HBD 1, PSA 92.26, QED 0.51
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1C
InChIKey: BDMRYFFDMJVVMY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 232.31, ALogP 3.01, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1ccc(NC(C)c2cc(Cl)ccc2O)cc1
InChIKey: YIHPEXVAQUNNMG-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 277.75, ALogP 4.23, HBA 3, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): CC(C)(C)C1C/C(=C/c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
InChIKey: LSJAFGPDIQTRTL-QUDUTFMFSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 332.45, ALogP 4.97, HBA 3, HBD 0, PSA 42.85, QED 0.73
Compound (SMILES): COc1ccccc1CN(Cc1nc(O)c2ccccc2n1)C(=O)Nc1cccc(C)c1
InChIKey: OIXMUOYWISUWBT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.49, ALogP 4.89, HBA 5, HBD 2, PSA 87.58, QED 0.46
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1
InChIKey: PDXFYCWUEAZGLR-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 401.49, ALogP 4.2, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CCOc1ccc(-c2nnc(NC(=O)c3ccc(OCC(C)C)c(OC)c3)o2)cc1
InChIKey: OLMOQRUABDEHPS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 411.46, ALogP 4.43, HBA 7, HBD 1, PSA 95.71, QED 0.56
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)c1
InChIKey: LMVZTBIOACDZHD-ZHACJKMWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.42, ALogP 3.26, HBA 4, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): O=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccc(Br)cc1
InChIKey: LEUBVSRMLKLNFZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.67, ALogP 3.65, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): COc1cccc(-c2ccc(C#N)c(O)n2)c1
InChIKey: XTPHTAULHCTSQU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 226.24, ALogP 2.33, HBA 4, HBD 1, PSA 66.14, QED 0.85
Compound (SMILES): Cc1cc(C)cc(OC(=O)CCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1
InChIKey: FDKJSJGIAQCACZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.43, ALogP 2.65, HBA 4, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: KJMOHDCVJVVFRG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 516.66, ALogP 5, HBA 6, HBD 1, PSA 84.3, QED 0.4
Compound (SMILES): COc1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: DIHPUTLWMMEPHF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.36, ALogP 4.49, HBA 5, HBD 0, PSA 57.13, QED 0.55
Compound (SMILES): CCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccco1
InChIKey: BKAPQHUNEAUVSH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.35, ALogP 2.72, HBA 7, HBD 0, PSA 87.47, QED 0.52
Compound (SMILES): O=C1CSC(=S)N1N=C1CCCCCC1
InChIKey: XJWXCSBHRDOJAX-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 = 3138.1 nM (pChEMBL 5.5)
Descriptors: MW 242.37, ALogP 2.56, HBA 4, HBD 0, PSA 32.67, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1)c1cccs1
InChIKey: UCYHXGMPKXJAMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.35, ALogP 5.21, HBA 4, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): CCc1ccc2c(CN3CCc4cc(OC)c(OC)cc4C3)cc(=O)oc2c1
InChIKey: NNKOHTRHDXDDIU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.46, ALogP 3.93, HBA 5, HBD 0, PSA 51.91, QED 0.63
Compound (SMILES): O=C(NCCOC(=O)C1COc2ccccc2O1)C1COc2ccccc2O1
InChIKey: HLEFWZJJGOIPBW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 385.37, ALogP 1.33, HBA 7, HBD 1, PSA 92.32, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(O)=C2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1
InChIKey: JLDIPDBNBIRZEQ-TWPIONJBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.44, ALogP 3.49, HBA 5, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): CN(C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)C1CCS(=O)(=O)C1
InChIKey: YIZHDKJXFLUTKR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 502.52, ALogP 1.57, HBA 7, HBD 1, PSA 126.92, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(c1c(F)cccc1Cl)C1=C(O)c3ccccc3C1=N2
InChIKey: XRNRVRPFAZFKMY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.88, ALogP 5.92, HBA 5, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1
InChIKey: HWTCVZYAXNBPHR-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 441.95, ALogP 2.93, HBA 9, HBD 1, PSA 114.8, QED 0.35