lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccs1
InChIKey: MBXIITSIAZATMT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 450.59, ALogP 3.84, HBA 5, HBD 2, PSA 64.68, QED 0.59
Compound (SMILES): CCOc1cc(NS(=O)(=O)c2ccc(OC)cc2)c(OCC)cc1NC(=O)c1ccco1
InChIKey: XEXRWVHMWULCEW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.51, ALogP 4.14, HBA 7, HBD 2, PSA 116.1, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1cccc(OC)c1
InChIKey: NBUNQZCEDIIGOF-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.46, ALogP 2.58, HBA 8, HBD 0, PSA 94.5, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(O)n2nc(-c3ccc(C)cc3)cc2n1
InChIKey: OELXVKWCTCVOJM-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 297.31, ALogP 2.59, HBA 6, HBD 1, PSA 76.72, QED 0.75
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)NC(C)CCc4ccco4)c3C2=O)cc1
InChIKey: RRAHONTZUQKQPP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 404.47, ALogP 4.2, HBA 4, HBD 1, PSA 71.78, QED 0.64
Compound (SMILES): Cn1ccnc1Sc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1
InChIKey: IJWFQHZDXNNSDK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.49, ALogP 3.32, HBA 7, HBD 1, PSA 89.77, QED 0.56
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: PILYTJHXLMHVRF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.31, ALogP 3.7, HBA 7, HBD 1, PSA 113.85, QED 0.55
Compound (SMILES): CCOC(=O)CSc1nnc(S)s1
InChIKey: OAIGHLCSLWCUOV-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.34, ALogP 1.48, HBA 7, HBD 1, PSA 52.08, QED 0.49
Compound (SMILES): Cl.Fc1ccc(COc2ccc(Br)cc2CNCc2ccncc2)cc1
InChIKey: FNQSVXZRKGAWKW-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 401.28, ALogP 4.85, HBA 3, HBD 1, PSA 34.15, QED 0.61
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1
InChIKey: VBGVKRUKRLRNQA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 378.41, ALogP 3.39, HBA 8, HBD 1, PSA 124.32, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCC3)Nc1ccccc1
InChIKey: RAWBARHBQFLFQG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.51, ALogP 3.38, HBA 7, HBD 1, PSA 86.24, QED 0.52
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C)c(C)c1
InChIKey: MGXNSIJLIBPALG-CMDGGOBGSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8386 nM (pChEMBL 5.079999923706055)
Descriptors: MW 387.46, ALogP 4.1, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc(C)c1C.O=C(O)C(=O)O
InChIKey: OLMJKVIHSAZRCM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.54, ALogP 2.64, HBA 8, HBD 1, PSA 80.34, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c1
InChIKey: XPAKFPHZGDUJLG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 507.04, ALogP 3.74, HBA 7, HBD 1, PSA 120.23, QED 0.59
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)N(C)C)cc12
InChIKey: NZOXLEWKTNCDIW-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 353.37, ALogP 4.34, HBA 5, HBD 0, PSA 68.98, QED 0.65
Compound (SMILES): O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccccc1O
InChIKey: QFVJHYPEYPPEOO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 344.41, ALogP 3.96, HBA 3, HBD 2, PSA 61.69, QED 0.53
Compound (SMILES): CCCN(CC(=O)c1cc(C)n(C)c1C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: LBDSVNNVCFOFOT-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 416.47, ALogP 3.94, HBA 4, HBD 0, PSA 59.38, QED 0.64
Compound (SMILES): Cc1ccc(C2=NN3C(C2)c2ccccc2OC32C(=O)Nc3ccccc32)cc1
InChIKey: PKBFNXKOJSZQDD-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 381.44, ALogP 4.34, HBA 4, HBD 1, PSA 53.93, QED 0.68
Compound (SMILES): CC1(C)CC(=O)C(=Cc2cn(CCC#N)nc2-c2ccc(Cl)cc2)C(=O)C1
InChIKey: VEKPUZAPRLVZDF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.86, ALogP 4.46, HBA 5, HBD 0, PSA 75.75, QED 0.58
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: DOIOALQHSXBINK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.36, ALogP 2.24, HBA 6, HBD 0, PSA 92.58, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1[N+](=O)[O-]
InChIKey: AMLPGMMUIOSAKO-ONNFQVAWSA-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 312.33, ALogP 3.26, HBA 5, HBD 1, PSA 83.68, QED 0.4
Compound (SMILES): COc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIKey: MTYNMUPSWAZQDC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 258.27, ALogP 2.97, HBA 3, HBD 1, PSA 55.76, QED 0.9
Compound (SMILES): CCN(CC)C(=O)CSc1nc(-c2cccs2)cc(-c2cccs2)c1C#N
InChIKey: NSGIQRMLSUDPQM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 413.59, ALogP 5.37, HBA 6, HBD 0, PSA 56.99, QED 0.49
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: NIHKXVILWLDQGY-BQYQJAHWSA-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 411.37, ALogP 2.08, HBA 7, HBD 2, PSA 128.23, QED 0.4
Compound (SMILES): CC(C)=C1C2C=CC1C1C(=O)N(c3ccc4c(c3)OCO4)C(=O)C21
InChIKey: ASIICBLSIDAYNC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.35, ALogP 2.67, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): Cc1[nH]c(-c2ccc3c(c2)OCO3)nc1C(=O)O
InChIKey: MZHPZXDTAPQVDZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.22, ALogP 1.81, HBA 4, HBD 2, PSA 84.44, QED 0.84
Compound (SMILES): O=C(OCc1ccccc1F)c1ccc2c(c1)-c1ccccc1C2=O
InChIKey: QAKLIUVNZBVXFI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.33, ALogP 4.39, HBA 3, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1
InChIKey: VCMZBCVKYFLYBH-FNORWQNLSA-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 332.19, ALogP 5.12, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): Oc1ccc(N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: WPLQOSMJLJTHBD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.5, ALogP 4.39, HBA 6, HBD 1, PSA 52.49, QED 0.56
Compound (SMILES): CN1C(=O)C(=C2CC(c3ccccc3)N(C(=O)CCl)N2)C(=O)N(C)C1=O
InChIKey: KUKDZUSFBRUIRU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 376.8, ALogP 1.01, HBA 5, HBD 1, PSA 90.03, QED 0.47
Compound (SMILES): Cc1cc(O)nc2c(C)c(N)ccc12
InChIKey: QHSOXQRIBGVCQE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 188.23, ALogP 2.14, HBA 3, HBD 2, PSA 59.14, QED 0.62
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccccc3)cc2O)cc1
InChIKey: BWESOJDUGFHHBI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.42, ALogP 5.04, HBA 4, HBD 2, PSA 67.37, QED 0.5
Compound (SMILES): COc1ccccc1-c1nnc(SC2CCc3ccccc3NC2=O)s1
InChIKey: QXRFWLUJHPIYBY-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 383.5, ALogP 4.26, HBA 6, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): Nc1ccc(Nc2ccccc2)c(Cl)c1
InChIKey: VCYOPQIOTRGQLA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.69, ALogP 3.67, HBA 2, HBD 2, PSA 38.05, QED 0.76
Compound (SMILES): O=c1cccccc1NCc1ccccc1
InChIKey: CMJPPEXKEOZMHW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 211.26, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2cnc3cc(C)c(C)cc32)c1
InChIKey: NANVRRCGNBSVCD-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 346.41, ALogP 2.91, HBA 6, HBD 0, PSA 70.42, QED 0.73
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N
InChIKey: GHEYAKOHURIGNL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.39, ALogP 2.63, HBA 7, HBD 0, PSA 92.94, QED 0.43
Compound (SMILES): COc1cc(C(=O)Nc2nc(-c3cccs3)cs2)cc(OC)c1OC
InChIKey: JAQBWXRSKSVJFG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.46, ALogP 4.15, HBA 7, HBD 1, PSA 69.68, QED 0.7
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3C3CCCC3)N(Cc3cccnc3)Cc3ccco3)cc2c1
InChIKey: OMJMXIRCUWUCCU-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 495.59, ALogP 5.13, HBA 9, HBD 1, PSA 105.99, QED 0.32
Compound (SMILES): Cc1cccc(C(=O)NC(=S)NNC(=O)Cc2ccccc2)c1
InChIKey: GDDBWHHEAMEJDJ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 327.41, ALogP 1.87, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)NC(=O)NCc1ccco1
InChIKey: HZWDMYCTSWRJNJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.38, ALogP 1.1, HBA 8, HBD 3, PSA 122.28, QED 0.65
Compound (SMILES): CN1C(=O)c2ccccc2N(C)C1c1ccc2c(c1)OCO2
InChIKey: LVPALJVOMJSLQI-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 296.33, ALogP 2.64, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): CCC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=O)NC2=O)O1
InChIKey: GAGYVANRLKJATI-LCYFTJDESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.36, ALogP 2.38, HBA 5, HBD 2, PSA 93.73, QED 0.64
Compound (SMILES): O=C1COc2ccc(OCc3ccc(F)cc3)cc21
InChIKey: LJGKZIOGYZEMQL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.25, ALogP 2.98, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): Cc1cccc(/C=C/c2nc(O)c3ccccc3n2)c1
InChIKey: BLVJYZMMPDHHHO-MDZDMXLPSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 3.81, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CC1CCCC(C)N1C(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: WYZXEPZTJKORNT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.57, ALogP 3.86, HBA 5, HBD 0, PSA 39.68, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(-c3cc(OC)ccc3O)[nH]n2)cc1
InChIKey: RZODUFKQXLUCTQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.33, ALogP 3.47, HBA 4, HBD 2, PSA 67.37, QED 0.77
Compound (SMILES): CCOc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc(Br)c1OC
InChIKey: LXEJCXAYIYVSJQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 462.39, ALogP 4.14, HBA 5, HBD 1, PSA 54.04, QED 0.67
Compound (SMILES): COc1ccc(C2=C(C=C(C#N)C#N)C(c3ccccc3C)c3ccccc3O2)cc1OC
InChIKey: NAZFWSLMQRWJOA-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 434.5, ALogP 5.92, HBA 5, HBD 0, PSA 75.27, QED 0.47
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)cc12
InChIKey: PNVUPSJQVJOYGR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.59, ALogP 4.23, HBA 8, HBD 1, PSA 89.19, QED 0.58
Compound (SMILES): O=C(NC1CCCC1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: NUKSLNMWIXAEOB-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 345.45, ALogP 3.24, HBA 5, HBD 2, PSA 66.37, QED 0.7
Compound (SMILES): COC(=O)C(C#N)C(c1cccnc1)c1c(C)n[nH]c1O
InChIKey: GNECYJJIQOMFRE-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3076 nM (pChEMBL 5.510000228881836)
Descriptors: MW 286.29, ALogP 1.26, HBA 6, HBD 2, PSA 111.89, QED 0.82
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1sc(=S)n(C)c1N
InChIKey: BGIZQPMUHKCJQO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.4, ALogP 2.44, HBA 7, HBD 2, PSA 86.35, QED 0.67
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(N=C(S)N3CCCCC3C)cc12
InChIKey: POSFNCTYWHGORE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.55, ALogP 4.17, HBA 4, HBD 1, PSA 40.96, QED 0.48
Compound (SMILES): Cc1cccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(F)cc3)n2)c1
InChIKey: SVZOQHBODANSRT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.45, ALogP 3.78, HBA 5, HBD 0, PSA 76.3, QED 0.64
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)cc3)cs2)cc1
InChIKey: YDFYLHUTCXYQNI-FXBPSFAMSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  5970 nM (pChEMBL 5.223999977111816)
Descriptors: MW 476.6, ALogP 5.29, HBA 8, HBD 1, PSA 87.48, QED 0.3
Compound (SMILES): Cc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1
InChIKey: AHDOSSDHEIHMDN-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 310.47, ALogP 4.49, HBA 1, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)c(OC)c1
InChIKey: IETLTHBAPNUSNT-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 417.47, ALogP 3.33, HBA 9, HBD 3, PSA 124.7, QED 0.52
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XPMOOAHIOSGJRD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.36, ALogP 1.3, HBA 7, HBD 1, PSA 132.68, QED 0.32
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: KUINGUYXTFMYTM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.48, ALogP 2.67, HBA 8, HBD 1, PSA 115.32, QED 0.59
Compound (SMILES): Clc1ccc(COn2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: YBCUDOKBKQHJTR-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 334.81, ALogP 4.99, HBA 3, HBD 0, PSA 27.05, QED 0.53
Compound (SMILES): Cc1cccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)c1
InChIKey: GIWBBNTXTJTIQG-FOWTUZBSSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 464.5, ALogP 2.01, HBA 8, HBD 1, PSA 130.63, QED 0.45
Compound (SMILES): CCn1c(C)cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c1C
InChIKey: KTTGDCQTQWQTSC-IZZDOVSWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 324.43, ALogP 2.41, HBA 5, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): COC(=O)C1CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
InChIKey: FYASEYBMRPOWCR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 415.88, ALogP 4.57, HBA 5, HBD 0, PSA 56.57, QED 0.45
Compound (SMILES): COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1
InChIKey: JVEUALCTMDNWAB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.48, ALogP 2.4, HBA 9, HBD 0, PSA 92.76, QED 0.56
Compound (SMILES): Cc1c(CCOC(=O)CC23CC4CC(CC(C4)C2)C3)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: JTLSTGJULMSMGB-UHFFFAOYSA-M
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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 517.51, ALogP 5.68, HBA 4, HBD 0, PSA 47.25, QED 0.26
Compound (SMILES): COC(=O)Cc1c(C)nc2nc(-c3ccc(OC)cc3)nn2c1O
InChIKey: KJAAQUSGNQCBLO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 328.33, ALogP 1.53, HBA 8, HBD 1, PSA 98.84, QED 0.73
Compound (SMILES): Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NC1CC1
InChIKey: YEYSLRQBMXNGCW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 < 23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 303.15, ALogP 2.01, HBA 4, HBD 2, PSA 81.42, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3o2)cc1F
InChIKey: ANARPTWYEYUFMO-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 242.25, ALogP 4.02, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): Cc1ccc2cc(C#N)c(NCc3ccco3)nc2c1
InChIKey: XRCYDXSFQHJZGX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 263.3, ALogP 3.62, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): CCc1nc(N2CCN(C(=O)CCl)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: BOUWNGNDHMQJOU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1997 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.96, ALogP 3.27, HBA 5, HBD 0, PSA 49.33, QED 0.75
Compound (SMILES): OCCOCCNc1ncnc2c1cnn2-c1ccccc1
InChIKey: XEQIIUKONKYJGJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.33, ALogP 1.24, HBA 7, HBD 2, PSA 85.09, QED 0.64
Compound (SMILES): Fc1ccc(N=C(S)NNc2ncc(C(F)(F)F)cc2Cl)c(F)c1
InChIKey: VENVMYXONUZHIS-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 382.75, ALogP 4.57, HBA 3, HBD 3, PSA 49.31, QED 0.24
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: QEXWIBSUYZXMOH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 433.49, ALogP 4.3, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): Fc1cccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)c1
InChIKey: JOEFLFBYWXCHIZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.32, ALogP 4.37, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: AUKGEVZMXPNOHI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.18, ALogP 4.42, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): Cc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C(\C#N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: HQQPWBLJSLTCET-OQKWZONESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 546.59, ALogP 4.45, HBA 9, HBD 1, PSA 123.42, QED 0.25
Compound (SMILES): COc1cc2c(cc1N=C(S)Nc1cccc3ccccc13)oc1ccccc12
InChIKey: HNEJUHOFYMZIQN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.49, ALogP 6.78, HBA 3, HBD 2, PSA 46.76, QED 0.2
Compound (SMILES): CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: JWBZDJHUHBRAOA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.32, ALogP 3.46, HBA 3, HBD 0, PSA 39.44, QED 0.79
Compound (SMILES): CC(C)OCCCNc1[nH]cnc2c3cc(F)ccc3nc1-2
InChIKey: BUMOHRRBGZQJGJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.35, ALogP 3.43, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): Cc1nc(Nc2nc3ccccc3o2)nc2c1CCC2
InChIKey: CUIMFHYVLPETHK-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 48145 nM (pChEMBL 4.320000171661377)
Descriptors: MW 266.3, ALogP 3.16, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)CCN2S(C)(=O)=O
InChIKey: ZVCDBHMUIAEATN-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 392.5, ALogP 2.99, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): Clc1ccc(-c2nc3ncccn3c2Cl)cc1
InChIKey: LUDWEWDXBCVPAT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): COc1ccc(-c2c(C#N)c(S)nc3c2CCC3)cc1
InChIKey: IVCIQZKVLKGZAG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 282.37, ALogP 3.41, HBA 4, HBD 1, PSA 45.91, QED 0.86
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1ccccc1
InChIKey: SRPNJTKMVYUSGC-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 334.38, ALogP 3.59, HBA 5, HBD 0, PSA 61.19, QED 0.53
Compound (SMILES): CC(C)(C)c1nnc2sc(SCC(=O)c3ccc(Cl)cc3)nn2c1=O
InChIKey: BJHLEFAVVHWIGG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.91, ALogP 3.47, HBA 8, HBD 0, PSA 77.22, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: AOLKNRLBWWDPIN-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 428.5, ALogP 3.62, HBA 7, HBD 3, PSA 117.2, QED 0.4
Compound (SMILES): CC(NNc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: QCZSQYDIDRYFHI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) at 30 uM using xanthine as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by spectrophotometric method relative to control
Measurement: IC50 = 24260 nM (pChEMBL 4.619999885559082)
Descriptors: MW 288.31, ALogP 0.93, HBA 5, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): O=C(NCC1CC1)c1ccc(Nc2nc3cc(Br)ccc3[nH]2)cc1
InChIKey: DAKQEOWIWKAJMO-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9829 nM (pChEMBL 5.010000228881836)
Descriptors: MW 385.27, ALogP 4.21, HBA 3, HBD 3, PSA 69.81, QED 0.62
Compound (SMILES): CCC(Sc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)C(=O)Nc1cccc(OC)c1
InChIKey: RWASAWMTBPTLTO-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 493.54, ALogP 4.28, HBA 9, HBD 1, PSA 104.82, QED 0.29
Compound (SMILES): Cn1c(C(=O)NCC2CCCO2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: SMWXAGLOILJZBJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.4, ALogP 1.94, HBA 5, HBD 1, PSA 65.26, QED 0.79
Compound (SMILES): COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(Cl)cc1Cl
InChIKey: FAXHQRQOBHCUOL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.21, ALogP 3.14, HBA 5, HBD 0, PSA 55.84, QED 0.78