lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1
InChIKey: XBROCKGLAZJKJG-ZHACJKMWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.32, ALogP 4.37, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): CCn1c(C)c(C(C)=O)c(N2CCN(c3ccc(OC)cc3)CC2)nc1=S
InChIKey: IYFHFGJAKKCNCZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.52, ALogP 3.48, HBA 7, HBD 0, PSA 50.6, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)c2c(Cl)cnn2CC)c([N+](=O)[O-])c1
InChIKey: KXXNIZRBKQOOIN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.84, ALogP 2.99, HBA 7, HBD 2, PSA 111.32, QED 0.44
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N(C)Cc2ccc(C)o2)no1
InChIKey: IMKDCLGUIRBNHI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.45, ALogP 4.15, HBA 6, HBD 0, PSA 68.71, QED 0.58
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)c1ccc(F)cc1
InChIKey: KCMXACXDEVCGPB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.34, ALogP 3.85, HBA 5, HBD 0, PSA 55.99, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccccc3C)ccc21
InChIKey: UFMQGXTXNZPGHA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 364.47, ALogP 4.92, HBA 3, HBD 1, PSA 51.1, QED 0.56
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\Nc3cc(C)on3)c3ccccc3C2=O)c(C)c1
InChIKey: CBEJLLRBYZTXAM-PDGQHHTCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.41, ALogP 4.24, HBA 5, HBD 1, PSA 75.44, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(Cl)cc2)c1NCc1ccccc1
InChIKey: JKNBGXDVTOJVEU-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 433.92, ALogP 3.87, HBA 7, HBD 1, PSA 90.29, QED 0.57
Compound (SMILES): O=C(c1noc2c1CCc1ccccc1-2)N1CCCc2ccccc21
InChIKey: LGFUURIRYOCCRM-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 330.39, ALogP 4.03, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): COC(=O)c1ccc(/C=C2\N=C(SC)SC2=O)cc1
InChIKey: ISBSTOOREWIMFJ-YFHOEESVSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 293.37, ALogP 2.81, HBA 6, HBD 0, PSA 55.73, QED 0.62
Compound (SMILES): COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)NC(S)=N2)cc1
InChIKey: UPNVCLGZCSJWTF-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 356.45, ALogP 3.68, HBA 5, HBD 2, PSA 52.08, QED 0.8
Compound (SMILES): COC(=O)c1ccc(COC(=O)c2ccc(-n3cnnn3)cc2)o1
InChIKey: XNJVVZHHXRRLAT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.28, ALogP 1.4, HBA 9, HBD 0, PSA 109.34, QED 0.65
Compound (SMILES): COc1ccc(C(N)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XWBMYSLAWCIYBM-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 354.41, ALogP 3.32, HBA 6, HBD 1, PSA 75.83, QED 0.73
Compound (SMILES): CN(C)CCNC(=O)c1cccn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIKey: QWPKOFHFHLFOCF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.37, ALogP 3.23, HBA 4, HBD 1, PSA 54.34, QED 0.71
Compound (SMILES): CN1CCN(CC(O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1.Cl
InChIKey: HPKDZBFZBRVQLR-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 384.56, ALogP 3.14, HBA 4, HBD 1, PSA 35.94, QED 0.82
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: NBWMKXPHKQEXGM-QFIPXVFZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.01, ALogP 2.53, HBA 6, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIKey: MOKVTKRDFRFAKU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.42, ALogP 4.33, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CSc1ncccc1C(=O)Nc1nc2ccc(F)cc2s1
InChIKey: ZVFBLGBDGQPBLB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.39, ALogP 3.8, HBA 5, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): COc1ccc(C2NC(S)=NC3=C2CCCC3=C2SCCS2)cc1
InChIKey: PXWKXGGIPRMMAL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 = 7904 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.57, ALogP 4.75, HBA 5, HBD 2, PSA 33.62, QED 0.73
Compound (SMILES): O=C(O)C1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
InChIKey: DUBCCGAQYVUYEU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.36, ALogP -0.45, HBA 12, HBD 8, PSA 227.58, QED 0.22
Compound (SMILES): CCCn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2ccccc21
InChIKey: MFDSDIBOIYEZDV-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 322.36, ALogP 3.37, HBA 4, HBD 2, PSA 71.33, QED 0.77
Compound (SMILES): O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: ZBCONQPPSGNGCK-NTEUORMPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 464.57, ALogP 3.92, HBA 5, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): COc1ccccc1Oc1ncnc2c1cnn2-c1ccccc1
InChIKey: KKNNBYXFZKQGNI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.34, ALogP 3.62, HBA 6, HBD 0, PSA 62.06, QED 0.57
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1-c1ccc(OC)cc1)C(=O)CC(c1ccc(OC)c(OC)c1)C2
InChIKey: XLEHMRMUGHKKKQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.5, ALogP 4.8, HBA 6, HBD 1, PSA 86.85, QED 0.52
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ccccc3n2)c1
InChIKey: VAUJUBZDJPZPPG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.49, ALogP 5.19, HBA 5, HBD 1, PSA 50.28, QED 0.51
Compound (SMILES): Cc1ccc(/C=C/c2ccc(=O)n(Cc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: PHOCIBLIEGQQMP-RMKNXTFCSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 371.27, ALogP 5.08, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccnc1
InChIKey: LUHBGDYRWHQERQ-GQCTYLIASA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 268.27, ALogP 2.46, HBA 4, HBD 1, PSA 60.45, QED 0.87
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Oc3ccc(Cl)cc3Cl)s2)cs1
InChIKey: CIHTXNPLVLHGHH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.34, ALogP 5.25, HBA 6, HBD 0, PSA 56.26, QED 0.56
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(Cl)c1OCC(=O)O
InChIKey: PEGMZBLBRSXZCB-AUWJEWJLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.24, ALogP 4.92, HBA 4, HBD 1, PSA 79.55, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NCc3ccccc3)n2)cc1
InChIKey: DWZZQUVZHPPEAZ-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 323.42, ALogP 4.38, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2SC(c2ccccc2)C1O
InChIKey: ZUOHMTWRFCETKE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.34, ALogP 2.83, HBA 3, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(Br)c1
InChIKey: HCQWEAKUEYTKEF-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 462.37, ALogP 3.01, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): S=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCOCC1
InChIKey: PFCHWDOIBQXOGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.46, ALogP 3.7, HBA 3, HBD 0, PSA 17.4, QED 0.68
Compound (SMILES): CCOC(=O)c1c[nH]nc1N=C(S)Nc1ccc(OC)cc1
InChIKey: UGIWPJOWXGBXGH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 320.37, ALogP 2.62, HBA 5, HBD 3, PSA 88.6, QED 0.34
Compound (SMILES): COCCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21
InChIKey: CNZWBDIOQLKZTQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.91, ALogP 3.29, HBA 6, HBD 0, PSA 75.63, QED 0.57
Compound (SMILES): Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NC(CCC(=O)O)C(=O)O
InChIKey: VYJCGQYAJMWQDC-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 389.36, ALogP 2.07, HBA 6, HBD 3, PSA 135.3, QED 0.65
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(C)cc3)cc2)c1
InChIKey: MTWBMDLHIZKSNB-PFONDFGASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.52, ALogP 4.81, HBA 5, HBD 2, PSA 92.34, QED 0.39
Compound (SMILES): COc1ccc(NC(C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(OC)c1
InChIKey: JPGMGZAZRXELLY-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 453.46, ALogP 4, HBA 6, HBD 2, PSA 72.06, QED 0.66
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccc2c(c1)OCO2
InChIKey: NTZOIFWCGFJZAO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.35, ALogP 3.27, HBA 6, HBD 0, PSA 74.97, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCOCC1
InChIKey: AKSPAGGQQDAQEH-FNORWQNLSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.32, ALogP 2.73, HBA 5, HBD 0, PSA 85.82, QED 0.49
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: LHHSKXWNYCCFER-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 409.73, ALogP 3.52, HBA 7, HBD 1, PSA 111.43, QED 0.46
Compound (SMILES): Cc1cccc(CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)c1
InChIKey: QCENJIAYKQQEPC-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 391.57, ALogP 5.27, HBA 5, HBD 0, PSA 39.92, QED 0.57
Compound (SMILES): Cc1ccc(/C=C/C2=NN(Cc3ccc(Cl)c(Cl)c3)C(=O)CC2)cc1
InChIKey: NMTITZDQZJDQCM-SOFGYWHQSA-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 373.28, ALogP 5.49, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CCOc1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: HNDBTGRZKRHNHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.29, ALogP 3.63, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): COCCNc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIKey: KWGMMFCJJDCUAR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.47, ALogP 4.55, HBA 6, HBD 1, PSA 52.61, QED 0.59
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc3cc4ccc(C)cc4nc3o2)CC1
InChIKey: QGISIMVHFKJVEL-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12200 nM (pChEMBL 4.914000034332275)
Descriptors: MW 366.42, ALogP 3.7, HBA 5, HBD 0, PSA 72.64, QED 0.66
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)cc1
InChIKey: JUZUPNKOUAWTIY-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 488.54, ALogP 3.71, HBA 5, HBD 3, PSA 120.75, QED 0.4
Compound (SMILES): C=C(C)CN=C(S)NNC(=O)CCn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: BJDAMNJVLKVXGG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2311 nM (pChEMBL 5.639999866485596)
Descriptors: MW 435.38, ALogP 4.97, HBA 3, HBD 3, PSA 58.42, QED 0.17
Compound (SMILES): Cc1nc(Nc2ccc(C(=O)O)cc2)sc1-c1ccccc1
InChIKey: RJUZQHVHEDGLPF-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 310.38, ALogP 4.56, HBA 4, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): Cc1ccc(C2CC(c3ccco3)n3nc(N)nc3N2)cc1
InChIKey: LQNSLLWYVSGUIA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.35, ALogP 2.91, HBA 6, HBD 2, PSA 81.9, QED 0.76
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCC3)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12
InChIKey: UJMMJZCCXLJDEZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.69, ALogP 6.23, HBA 6, HBD 0, PSA 55.15, QED 0.21
Compound (SMILES): Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)N3CCOCC3)c3ccccc32)c1
InChIKey: TVDQAEOUZNVRQA-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 451.59, ALogP 3.64, HBA 5, HBD 1, PSA 63.57, QED 0.56
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2c(NC(=O)CNCc3ccco3)sc3c2CCC3)c1
InChIKey: HFLPYINSTNSLOA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.54, ALogP 3.83, HBA 7, HBD 3, PSA 101.83, QED 0.45
Compound (SMILES): C1=CC2CC1CC2CN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: MGAKIBHAUDMKIU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.43, ALogP 3.02, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(CN2CCN(Cc3ccccc3)CC2)c1C
InChIKey: VUDAAHGTVVULMQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.56, ALogP 4.53, HBA 5, HBD 1, PSA 48.72, QED 0.65
Compound (SMILES): CC(C)(C)SCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: VCNPNAJKLIJAIQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6390 nM (pChEMBL 5.193999767303467)
Descriptors: MW 316.81, ALogP 3.51, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCCN5CCOCC5)ncnc4c23)CO1
InChIKey: KALROTYDUKRSSG-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 465.58, ALogP 4.09, HBA 9, HBD 1, PSA 85.54, QED 0.47
Compound (SMILES): CC1CC(C)CN(CCCSc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: GSJAAUFHRZZCNT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 263.45, ALogP 4.15, HBA 2, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): Cc1cc(C)n(-c2ccn(Cc3ccc(Cl)cc3Cl)c(=O)n2)n1
InChIKey: BMEOIPBMYAMUNP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.22, ALogP 3.4, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): S=C(Nc1cccc(Cl)c1)NC1CCCCC1
InChIKey: DDSOXQVCKMHZQL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 268.81, ALogP 3.96, HBA 1, HBD 2, PSA 24.06, QED 0.79
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: QKCXYUBGKQDIJP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 416.89, ALogP 5.1, HBA 6, HBD 1, PSA 88.37, QED 0.47
Compound (SMILES): NCCCCCc1nnc(SCC(=O)c2ccc(Cl)cc2)o1
InChIKey: YOWUKJSNMZSGNH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.85, ALogP 3.37, HBA 6, HBD 1, PSA 82.01, QED 0.43
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1F
InChIKey: QWVXXJKQXXAFBI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 329.33, ALogP 3.05, HBA 4, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)cc1
InChIKey: SFNTVTVZNVEMJO-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 434.48, ALogP 3.65, HBA 8, HBD 1, PSA 113.24, QED 0.45
Compound (SMILES): N#C/C(=C(/O)c1cccs1)c1nnc2n1CCCCC2
InChIKey: VEJQIPVWFGOZGP-RAXLEYEMSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 286.36, ALogP 3.02, HBA 6, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: YBGIWLJHDIGCOK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  38570 nM (pChEMBL 4.414000034332275)
Descriptors: MW 480.64, ALogP 5.7, HBA 6, HBD 0, PSA 57.69, QED 0.27
Compound (SMILES): Cc1cc(C)n(-c2nc(NCc3cccnc3)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIKey: NKGWUOUHOGBAIS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.54, ALogP 4.35, HBA 8, HBD 1, PSA 77.75, QED 0.53
Compound (SMILES): CCn1ncc(Br)c1C(=O)Nc1ccc(C(=O)OC(C)C)cc1
InChIKey: PQCYGOOWNHMIIA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.24, ALogP 3.48, HBA 5, HBD 1, PSA 73.22, QED 0.81
Compound (SMILES): Cc1nc2ccccc2n1CCCOc1ccccc1
InChIKey: RHCRTVNVYZASSY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.34, ALogP 3.81, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): CC1(C)C(N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)NN
InChIKey: QYKFNOGIBJQLKF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Confirmation Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1479 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.34, ALogP 3.25, HBA 5, HBD 4, PSA 131.24, QED 0.23
Compound (SMILES): COc1ccc(OC)c(C(=O)c2ccc(C(=O)c3cc(OC)ccc3OC)cc2)c1
InChIKey: MWBZNVQYCUFLOD-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 406.43, ALogP 4.18, HBA 6, HBD 0, PSA 71.06, QED 0.52
Compound (SMILES): CCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1
InChIKey: GHMZIXAPPXKQCY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.49, ALogP 4.37, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): Oc1nc(Cc2ccccn2)nc2scc(-c3ccc(Cl)cc3)c12
InChIKey: SJVNXFDRXFKFRU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.83, ALogP 4.7, HBA 5, HBD 1, PSA 58.9, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(C#N)c(=O)n(Cc3c(Cl)cccc3Cl)c2)cc1
InChIKey: WCIVZHUWXNSBKG-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.25, ALogP 5.05, HBA 3, HBD 0, PSA 45.79, QED 0.65
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(C)s2)cc1
InChIKey: IJCRIPJXXKVIQV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.37, ALogP 2.93, HBA 6, HBD 0, PSA 52.08, QED 0.64
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Cn2sc3nc(C)cc(C)c3c2=O)C1
InChIKey: BBTAMTHTICISKA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.47, ALogP 1.88, HBA 7, HBD 0, PSA 81.5, QED 0.76
Compound (SMILES): Cc1ccc(-c2nnn(CCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1
InChIKey: MKURADNTCSMGOT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.37, ALogP 2.41, HBA 7, HBD 1, PSA 91.16, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3ccc(OC)o3)C2)c1
InChIKey: ULWTUNFERXXRSK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.48, ALogP 3.25, HBA 5, HBD 1, PSA 81.01, QED 0.74
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nnnn3C3CCCCC3)sc2c1
InChIKey: WEBSRDBMSOMYFS-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 404.52, ALogP 3.53, HBA 9, HBD 1, PSA 94.82, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2cc(-c3c(C(=O)OCC)oc4cc(O)cc(O)c4c3=O)ccc2o1
InChIKey: YFBGAYXNOMDEKN-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 438.39, ALogP 3.97, HBA 9, HBD 2, PSA 136.41, QED 0.44
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Cc2nc(N3CCc4ccccc43)ncc21
InChIKey: CCPUPBBFHXWAMY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.4, ALogP 4.22, HBA 4, HBD 0, PSA 46.09, QED 0.69
Compound (SMILES): Cc1ccc(C)n1-c1sccc1C(=O)O
InChIKey: CZQNWEPGEWPUHA-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 221.28, ALogP 2.85, HBA 3, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): O=C(CSc1nc[nH]n1)c1ccccc1
InChIKey: UJVOAHVGRTVDDA-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 219.27, ALogP 1.78, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3s1)n2Cc1ccccc1
InChIKey: TVJWGHMWILCOGV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.51, ALogP 3.23, HBA 8, HBD 1, PSA 85.57, QED 0.48
Compound (SMILES): NC(=O)c1ccc(N=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: GOMJZHZQUZIXCN-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.27, ALogP 1.77, HBA 5, HBD 2, PSA 127.69, QED 0.66
Compound (SMILES): CCC(Nc1cc(OC)ccc1OC)=C1C(=O)NC(=O)NC1=O
InChIKey: LOQRVCQTFAAPSV-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 319.32, ALogP 1.15, HBA 6, HBD 3, PSA 105.76, QED 0.56
Compound (SMILES): COc1cccc(N2CCN(C(=O)CCCCCNc3nc(S)nc4ccccc34)CC2)c1
InChIKey: DBNFHJVQEYBEQY-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 465.62, ALogP 4.25, HBA 7, HBD 2, PSA 70.59, QED 0.28
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(OC)c1O
InChIKey: ZDDQZHYZCTUTIU-KPKJPENVSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 4888 nM (pChEMBL 5.309999942779541)
Descriptors: MW 321.34, ALogP 3.35, HBA 5, HBD 2, PSA 91.16, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(O)c(O)c3)nc2c1
InChIKey: BXDFTYGBSOXXIK-KPKJPENVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.31, ALogP 3.35, HBA 4, HBD 3, PSA 92.93, QED 0.5
Compound (SMILES): Cc1nc(C2CCC3C4CCC5=CC(=O)CC[C@]5(C)C4CC[C@]23C)cs1
InChIKey: NIYPNKHDGWDAOX-ZIZMYJMESA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.57, ALogP 6.07, HBA 3, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): O=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIKey: RVALRXZLYFQZGR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 464.35, ALogP 4.87, HBA 6, HBD 2, PSA 97.16, QED 0.24
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIKey: MXPIWHHBZZVFGF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.39, ALogP 2.8, HBA 4, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)Nc1cccc2cnccc12
InChIKey: IQYYJPULLHJWQJ-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 313.81, ALogP 4.7, HBA 2, HBD 2, PSA 36.95, QED 0.67