lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C)ccc1OCCOc1c(C)cccc1Cl
InChIKey: IGNJAVMXMVAGPH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.79, ALogP 4.42, HBA 3, HBD 0, PSA 27.69, QED 0.74
Compound (SMILES): O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccco1
InChIKey: PEIFECWXZPNDFG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.32, ALogP 4.11, HBA 5, HBD 0, PSA 65.22, QED 0.42
Compound (SMILES): NC(=O)c1nsc(C(=O)N(CCc2ccccc2)C(C(=O)NC2CCCC2)c2ccco2)c1N
InChIKey: LPFYFMAKPMJHLZ-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 481.58, ALogP 2.9, HBA 7, HBD 3, PSA 144.55, QED 0.43
Compound (SMILES): O=c1oc2ccccc2cc1-c1cn(-c2ccccc2)c(S)n1
InChIKey: PQLXBUALUZFSAJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.37, ALogP 3.93, HBA 5, HBD 1, PSA 48.03, QED 0.45
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CSCc3c(C)noc3C)CC2)c1C
InChIKey: UOYXGXJBTVISCR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.52, ALogP 3.49, HBA 5, HBD 0, PSA 49.58, QED 0.8
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1COc2ccccc2O1
InChIKey: RWZAIHHFBKOVIK-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.35, ALogP 3.07, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): Cc1ccc2nc(O)c(C=C3C(=O)NC(=O)NC3=O)cc2c1
InChIKey: ILJUOPDTYBNOCY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.27, ALogP 1, HBA 5, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1
InChIKey: ZHXAAIPSGHPYMM-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 360.42, ALogP 3.55, HBA 6, HBD 0, PSA 65.53, QED 0.71
Compound (SMILES): O=C(/C=C/Sc1ccccc1)c1ccccc1
InChIKey: YHNYIPDEVMPDFI-VAWYXSNFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.33, ALogP 4.18, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)CCC3)c1
InChIKey: UQHJJBABYRQGJZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.95, ALogP 4.91, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-n1cccc1/C=C1\SC(=S)N(c2cccc(C(=O)O)c2)C1=O
InChIKey: GYERWAQYRZSXRC-UYRXBGFRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.54, ALogP 5.2, HBA 5, HBD 1, PSA 62.54, QED 0.45
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: NXXBHIKYFWORGO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.86, ALogP 3.24, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1
InChIKey: CBDGQHZIRPOZGM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.99, ALogP 5.97, HBA 7, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): c1cnc(SCCOc2ccc3c(c2)CCC3)nc1
InChIKey: WNSGATTXBVQSAK-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 272.37, ALogP 3.14, HBA 4, HBD 0, PSA 35.01, QED 0.48
Compound (SMILES): CCCC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-]
InChIKey: ZYVXYXANIFTTCA-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 442.46, ALogP 3.91, HBA 10, HBD 2, PSA 149.07, QED 0.17
Compound (SMILES): CN1/C(=C\C=C2/SC(=S)NC2=O)C(C)(C)c2ccccc21
InChIKey: GRXBURXHFVDQEI-JMVBYTIWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.45, ALogP 3.33, HBA 4, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc1[N+](=O)[O-]
InChIKey: NTNVOHKRIKSRQA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.42, ALogP 5.02, HBA 6, HBD 1, PSA 111.68, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIKey: OJLSHCIZPDKONY-ZHACJKMWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.37, ALogP 3.88, HBA 4, HBD 3, PSA 108.64, QED 0.57
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(S)=Nc2ccc(Cl)cc2Cl)c1
InChIKey: GGYFZBMGKLTGJM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.34, ALogP 4.27, HBA 3, HBD 2, PSA 61.77, QED 0.45
Compound (SMILES): Cc1ccc(Oc2cc(-n3nc(C)cc3C)ncn2)cc1
InChIKey: UVKPEKYSWLKEGO-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 280.33, ALogP 3.38, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): COc1ccc2c(CN(C)c3ccccc3)cc(=O)oc2c1
InChIKey: DXBWVGLNGMWBGF-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 295.34, ALogP 3.44, HBA 4, HBD 0, PSA 42.68, QED 0.69
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2ccccn2)nc1N
InChIKey: IHOYDYCSMDRJDB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.27, ALogP 2.86, HBA 5, HBD 1, PSA 88.73, QED 0.77
Compound (SMILES): CCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2C1=O
InChIKey: MAIZNCUSYANEIV-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 338.36, ALogP 3.03, HBA 4, HBD 1, PSA 67.87, QED 0.93
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)Cc1coc2ccc3ccccc3c12
InChIKey: YOHKNQKBSJXCDT-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 337.46, ALogP 5.27, HBA 2, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3ccc(OC)cc3)Cc3nnnn3CCOC)cc2c1
InChIKey: FVCJBEHBPXZING-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 462.55, ALogP 3.35, HBA 9, HBD 1, PSA 98.42, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: CKVQYAVUVXMTEV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.84, ALogP 5.13, HBA 5, HBD 1, PSA 85.19, QED 0.37
Compound (SMILES): Cn1c(C(=O)N2CCCCCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: LUHONOASHDLVOL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 337.42, ALogP 3.05, HBA 4, HBD 0, PSA 47.24, QED 0.69
Compound (SMILES): CCCC(=O)Nc1nc2ccc(OCC)cc2s1
InChIKey: AFIXLXSJIGDAOC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.35, ALogP 3.43, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1cc(OC)c(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1Cl
InChIKey: IJDXGSUBOKJXAF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.85, ALogP 4.29, HBA 6, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): O=C(Nc1nnc(-c2ccccn2)o1)c1cccc(Br)c1
InChIKey: RGZDVDSEHSFFBS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.16, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)cc1
InChIKey: OINVQDVVQWTWJM-WOJGMQOQSA-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 384.4, ALogP 3.12, HBA 5, HBD 1, PSA 92.26, QED 0.55
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)c2ccccc2O)sc2c1CCCCC2
InChIKey: IUCLIZICDPQNIF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.46, ALogP 3.3, HBA 7, HBD 2, PSA 101.93, QED 0.59
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C)c1=N
InChIKey: HQPUPJORNOUACY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.33, ALogP 1.15, HBA 7, HBD 1, PSA 89.45, QED 0.57
Compound (SMILES): COc1ccc(-c2nnc3sc(CCN4C(=O)c5ccccc5C4=O)nn23)cc1
InChIKey: PNTLWNBJYQLXIQ-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 405.44, ALogP 2.7, HBA 8, HBD 0, PSA 89.69, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(Cn2cc(Br)cn2)o1
InChIKey: RPYXIGHDKIZJMB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.63, ALogP 5.21, HBA 4, HBD 1, PSA 60.06, QED 0.6
Compound (SMILES): Nc1ccc(-c2sc(N)nc2-c2ccccc2)cc1
InChIKey: FHGKRIDKBYFBBH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.36, ALogP 3.64, HBA 4, HBD 2, PSA 64.93, QED 0.7
Compound (SMILES): Cc1cc(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc12
InChIKey: HXILEBDANXTMHO-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Cytotoxicity. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.45, ALogP 4.47, HBA 4, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)NCCCN(C)C)cc3[N+](=O)[O-])CC2)cc1
InChIKey: NYTBDMVOUFFILS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 489.6, ALogP 2.35, HBA 8, HBD 1, PSA 116.1, QED 0.23
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cccc(C)c4n3)c2)CC1
InChIKey: DSLSNOINQZMQBT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.53, ALogP 3.27, HBA 6, HBD 0, PSA 80.98, QED 0.58
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccccc3)cnc21
InChIKey: GCBNGDTXVGORPT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.36, ALogP 2.23, HBA 6, HBD 0, PSA 69.78, QED 0.7
Compound (SMILES): Nc1cccc(-c2nc3cc(S(=O)(=O)c4ccc5oc(-c6cccc(N)c6)nc5c4)ccc3o2)c1
InChIKey: RHGPATLLEAKESN-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 482.52, ALogP 5.3, HBA 8, HBD 2, PSA 138.24, QED 0.32
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)Nc2cccnc2)c2ccccc21
InChIKey: LLDHGRSOCPIVKF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.38, ALogP 2.73, HBA 5, HBD 1, PSA 73.22, QED 0.7
Compound (SMILES): CCCCNC(=O)C(CC)Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N
InChIKey: NMMPBCFMYAEMDO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.54, ALogP 2.05, HBA 9, HBD 2, PSA 116.31, QED 0.22
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1C
InChIKey: NGSFXOQSFMZWDH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.92, ALogP 2.76, HBA 5, HBD 2, PSA 108.57, QED 0.7
Compound (SMILES): CCn1c(C)c(C2=CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc21
InChIKey: GHUYLCXBDJBFFV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.51, ALogP 4.45, HBA 3, HBD 0, PSA 42.31, QED 0.67
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1cccc(C)c1
InChIKey: QASASMSJCWGFMV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.37, ALogP 3.71, HBA 5, HBD 1, PSA 90.7, QED 0.45
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNS(=O)(=O)c3ccccc3)cc12
InChIKey: IXXXXZGHWCDERN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.45, ALogP 2.48, HBA 6, HBD 2, PSA 97.75, QED 0.65
Compound (SMILES): O=C(c1cc2c(s1)CCCCC2)N1CCN(c2ncccn2)CC1
InChIKey: BNQMBNZKOLHGNG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.47, ALogP 2.77, HBA 5, HBD 0, PSA 49.33, QED 0.79
Compound (SMILES): COC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: SSWWLCIIZQNEAE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.29, ALogP 3.09, HBA 4, HBD 0, PSA 35.53, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: ZROWFOVAOFZGNF-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 382.4, ALogP 2.99, HBA 5, HBD 2, PSA 101.57, QED 0.68
Compound (SMILES): S=C(NCc1ccccc1)NCc1ccc(CNC(=S)NCc2ccccc2)cc1
InChIKey: ATCVMFDALGPBPA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.63, ALogP 4.02, HBA 2, HBD 4, PSA 48.12, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1SCc1cn2cc(Br)ccc2n1
InChIKey: LTGNOCDYHJTJJB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.24, ALogP 4.09, HBA 4, HBD 1, PSA 54.6, QED 0.71
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2ccc(Cl)cn2)n1
InChIKey: IGPJNIKLFFBVAA-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 323.83, ALogP 3.95, HBA 7, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): Sc1n[nH]c(-c2cccc(Cl)c2)n1
InChIKey: NTQZVPQAJQHJLJ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 211.68, ALogP 2.41, HBA 3, HBD 2, PSA 41.57, QED 0.71
Compound (SMILES): Cc1ccc2cc(C#N)c(SCc3nnc(-c4ccccc4[N+](=O)[O-])o3)nc2c1
InChIKey: IDFVQPINKBFTIY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.42, ALogP 4.67, HBA 8, HBD 0, PSA 118.74, QED 0.27
Compound (SMILES): CC(C)c1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1
InChIKey: MHBFJIBZKUMFGB-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 351.43, ALogP 4.54, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: ACNKWXDVXVEMDQ-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 449.92, ALogP 5.64, HBA 7, HBD 1, PSA 85.32, QED 0.38
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)cc2c1
InChIKey: XHYSCBDOAXUQQY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.59, ALogP 4.94, HBA 7, HBD 1, PSA 79.96, QED 0.57
Compound (SMILES): O=C1C(=C2SCCCS2)CC/C1=C\c1ccc(F)cc1
InChIKey: IBWGQKWZPBWBAO-ZRDIBKRKSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 306.43, ALogP 4.65, HBA 3, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1C
InChIKey: IWAMMWLYHGEREJ-CXUHLZMHSA-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 327.36, ALogP 2.87, HBA 3, HBD 1, PSA 54.34, QED 0.7
Compound (SMILES): CCn1c(O)c(N=NC(S)=NCC2CCCO2)c2ccccc21
InChIKey: KHGPRVRKSNOHKK-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 332.43, ALogP 3.92, HBA 5, HBD 2, PSA 71.47, QED 0.39
Compound (SMILES): CCCCn1ccnc1C(=O)c1cccc(S(=O)(=O)N2CC(C)CC(C)C2)c1
InChIKey: JJWAVDQGKNTSNO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.55, ALogP 3.58, HBA 5, HBD 0, PSA 72.27, QED 0.66
Compound (SMILES): CCOC(=O)c1nc(O)c2c(C)c(C)sc2n1
InChIKey: UPTDWOFJWHJJDL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.29, ALogP 2.19, HBA 6, HBD 1, PSA 72.31, QED 0.83
Compound (SMILES): CCCCn1c(S)nnc1-c1csc2c1CCC(C)C2
InChIKey: QKXHMCGQQAEFLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.49, ALogP 4.22, HBA 5, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): COc1ccc(-c2nn3c(COc4ccccc4)nnc3s2)cc1OC
InChIKey: NGAISFRNBAKMNP-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 368.42, ALogP 3.45, HBA 8, HBD 0, PSA 70.77, QED 0.52
Compound (SMILES): O=c1cccc2n1CC1CC2CN(Cc2cccc(Cl)c2Cl)C1
InChIKey: QEEIYTFWZSCOSS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.26, ALogP 3.77, HBA 3, HBD 0, PSA 25.24, QED 0.82
Compound (SMILES): Oc1c(Br)cc(Br)cc1CNc1ccc(F)cc1
InChIKey: RSAVHLHUQZXMTJ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 84369 nM (pChEMBL 4.070000171661377)
Descriptors: MW 375.04, ALogP 4.67, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2ccc(N(C)C)cc2)N2CCC(C)CC2)cc1
InChIKey: BTPQTSPIWSLFSF-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.56, ALogP 3.62, HBA 7, HBD 0, PSA 59.31, QED 0.58
Compound (SMILES): COc1ccc(/C=C2\N=C(SC)NC2=O)cc1
InChIKey: KVPDHBLADVOVQH-YFHOEESVSA-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 248.31, ALogP 1.88, HBA 4, HBD 1, PSA 50.69, QED 0.81
Compound (SMILES): CC(C)(O)c1cc(=O)sc2nc3ccccc3n12
InChIKey: QQYQFPBAAKMGMA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.32, ALogP 2.14, HBA 5, HBD 1, PSA 54.6, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: VEEPTFGKTNAVFI-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 312.28, ALogP 2.59, HBA 6, HBD 1, PSA 86.73, QED 0.8
Compound (SMILES): O=C(CCl)c1ccc2c(c1)CCN2C(=O)C1CCCCC1
InChIKey: CYYLHSSSHLLYGL-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 305.81, ALogP 3.58, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc1Cl
InChIKey: IIGNJMNQHUVVPJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.91, ALogP 3.94, HBA 6, HBD 2, PSA 96.74, QED 0.37
Compound (SMILES): Cn1c(CNC(=O)Nc2ccccc2)nnc1SCc1ccccc1
InChIKey: SQPPZNRXSLFSAD-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.45, ALogP 3.43, HBA 5, HBD 2, PSA 71.84, QED 0.67
Compound (SMILES): Cc1ccccc1Nc1nnc(SCC(=O)c2cc3ccccc3o2)s1
InChIKey: NXNBTCNGEWPFKW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 5.31, HBA 7, HBD 1, PSA 68.02, QED 0.36
Compound (SMILES): CCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIKey: GZIFDVNAKHXPJD-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 6971 nM (pChEMBL 5.159999847412109)
Descriptors: MW 384.53, ALogP 4.26, HBA 6, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(-c2ccco2)on1
InChIKey: GELZXFQZAOXTDI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.33, ALogP 3.57, HBA 6, HBD 1, PSA 86.09, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccn3n2)cc1
InChIKey: OOQFUDGMLSSZNX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.29, ALogP 2.6, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1cccc(-n2c(SCCC(=O)O)nnc2-c2cccs2)c1C
InChIKey: CNGSFDONRCPXRF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.48, ALogP 4.18, HBA 6, HBD 1, PSA 68.01, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(NC(=O)C3CCCCN3S(=O)(=O)c3ccccc3)n2)cc1
InChIKey: UUTYPVHYRISWDI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.58, ALogP 4, HBA 6, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl
InChIKey: IYVAHKSWZJLZKP-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 328.8, ALogP 4.06, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2nc1O)OCCO3)CC1CCCO1
InChIKey: OSIKBDFHNSRJFV-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 449.51, ALogP 3.6, HBA 6, HBD 2, PSA 93.15, QED 0.6
Compound (SMILES): Cn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1cc2ccccc2cc1O
InChIKey: VMAQYWUMZIJZSM-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  7150 nM (pChEMBL 5.145999908447266)
Descriptors: MW 492.6, ALogP 5.9, HBA 6, HBD 1, PSA 71.25, QED 0.32
Compound (SMILES): CN(C)C(=O)Oc1ccc(-c2cn3cc(C(F)(F)F)ccc3n2)cc1
InChIKey: PHLZGTFMDLJGLR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.31, ALogP 4.08, HBA 4, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): O=C(CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1)NCC1CCCO1
InChIKey: SZDPTXGDDAMOOQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.56, ALogP 2.92, HBA 8, HBD 2, PSA 123.42, QED 0.45
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1cc([N+](=O)[O-])ccc1F
InChIKey: NWGZTYBDGHMAFP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10712 nM (pChEMBL 4.96999979019165)
Descriptors: MW 396.38, ALogP 3.42, HBA 6, HBD 1, PSA 107.13, QED 0.54
Compound (SMILES): Clc1ccc2c(c1)-c1nnc(Br)n1-c1ccccc1S2
InChIKey: QNGKNBIVDWWSJD-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 364.66, ALogP 4.81, HBA 4, HBD 0, PSA 30.71, QED 0.45
Compound (SMILES): CCOc1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: LYTVDYUKOGNMQZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 1976 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.9, ALogP 3.75, HBA 6, HBD 1, PSA 98.25, QED 0.57
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)NCC1CCCCC1
InChIKey: VJTYXYHEDHOHEI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.2, ALogP 2.25, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1ccco1
InChIKey: YJKRQBMQBKASEP-JJIJXQAVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.36, ALogP 2.96, HBA 7, HBD 1, PSA 114.42, QED 0.48
Compound (SMILES): O=C1NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1
InChIKey: PVNLGCGIXHUGOR-MHWRWJLKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.24, ALogP 3.78, HBA 6, HBD 2, PSA 125.92, QED 0.26
Compound (SMILES): CCOC(=O)n1c(=O)n(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIKey: PPOCAUADNLDSIT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.22, ALogP 4.16, HBA 5, HBD 0, PSA 53.23, QED 0.7