lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc3ccccc3c2)CC1
InChIKey: OORBZCIIWKPGFV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.65, ALogP 4.02, HBA 5, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccn1)c1ccc(F)cc1
InChIKey: WFWDTJVRZWLOLA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 389.39, ALogP 3.39, HBA 5, HBD 1, PSA 83.39, QED 0.68
Compound (SMILES): COc1ccc(C2=C/C(=C\c3cccc(OC(C)=O)c3)C(=O)O2)cc1
InChIKey: IQGMCCNMZJSDHT-MHWRWJLKSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.34, ALogP 3.6, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): CCOc1ccc(OCCOc2ncnc3ccccc23)cc1
InChIKey: JYURMQWCJZURCT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.35, ALogP 3.49, HBA 5, HBD 0, PSA 53.47, QED 0.63
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCN(c5ccccn5)CC4)c3c2c1
InChIKey: JMHFCSDYGXDBMP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.44, ALogP 2.19, HBA 7, HBD 0, PSA 84.47, QED 0.49
Compound (SMILES): c1ccc(CNc2nc(-c3ccoc3)nc3ccccc23)cc1
InChIKey: SCCBABNBFARERN-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 301.35, ALogP 4.5, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): CCCCCCc1cc2cc(C(=O)NCc3ccccc3)c(=N)oc2cc1O
InChIKey: RLVFMXKTONSNPK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.47, ALogP 4.67, HBA 4, HBD 3, PSA 86.32, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-c2conc2N)cc1
InChIKey: HJVCIRVWHZHBFA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 216.28, ALogP 3.22, HBA 3, HBD 1, PSA 52.05, QED 0.8
Compound (SMILES): CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccc(Br)c1
InChIKey: SAQQPOHVEIJYJD-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.34, ALogP 4.34, HBA 5, HBD 1, PSA 73.99, QED 0.54
Compound (SMILES): CCNC(S)=NNC(=O)c1cc(-c2ccc(OCC)cc2)nc2ccccc12
InChIKey: OUMOCZYTTNFGNH-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 = 7853 nM (pChEMBL 5.110000133514404)
Descriptors: MW 394.5, ALogP 3.84, HBA 4, HBD 3, PSA 75.61, QED 0.26
Compound (SMILES): Cc1ccccc1Oc1nnc(-c2cccs2)c2ccccc12
InChIKey: KKOGLPMOQUYTKV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.4, ALogP 5.46, HBA 4, HBD 0, PSA 35.01, QED 0.5
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)NC1(C(F)(F)F)Oc2ccccc2O1
InChIKey: QNOJOPUYGJYESD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.29, ALogP 3.27, HBA 5, HBD 2, PSA 78.05, QED 0.83
Compound (SMILES): COc1cc(CNc2cccc(F)c2)cc(Br)c1O
InChIKey: GCQGWYITLNNDEE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.17, ALogP 3.91, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): CCO/C(O)=C1/Sc2cc(C)ccc2N=C1C
InChIKey: PGDJFUSTPHYOHG-OUKQBFOZSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.34, ALogP 3.96, HBA 4, HBD 1, PSA 41.82, QED 0.81
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: AQGQGXJINFPOMP-UHFFFAOYSA-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 396.9, ALogP 2.54, HBA 5, HBD 0, PSA 68.61, QED 0.57
Compound (SMILES): O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: MPNPNWNKSXTRFL-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 = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.44, ALogP 0.81, HBA 10, HBD 2, PSA 134.99, QED 0.5
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCO)C(=O)CC)cc2c1
InChIKey: YNKFXXQJYVOWRR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 318.37, ALogP 2.07, HBA 5, HBD 2, PSA 82.89, QED 0.82
Compound (SMILES): Cc1nc2cc(N3CCN(C)CC3)c(NC(=O)Cc3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: AELCCCWWNDHJKN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 481.6, ALogP 3.69, HBA 6, HBD 1, PSA 70.47, QED 0.45
Compound (SMILES): S=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl
InChIKey: HRDMLRBMGLZCGT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.92, ALogP 5.19, HBA 1, HBD 3, PSA 39.85, QED 0.56
Compound (SMILES): C=CCn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O
InChIKey: ZWGWOKUCQZEWFI-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.72, ALogP 3.23, HBA 3, HBD 0, PSA 45.79, QED 0.8
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cn(C3CCCC3)c(=O)c21
InChIKey: FTUPOGHQOUNCGX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.56, ALogP 4.71, HBA 5, HBD 0, PSA 50.48, QED 0.43
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1
InChIKey: DBXVYGJZQBGTEM-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.35, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): S=C(Nc1ccc(Cl)c(Cl)c1)NC1CCCCC1
InChIKey: ZOQUZJUDOXNLBG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.26, ALogP 4.61, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nsc(N)n2)cc1
InChIKey: UBMNEXQQVNBMEU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.34, ALogP 1.23, HBA 6, HBD 2, PSA 97.97, QED 0.87
Compound (SMILES): c1ccc(Cn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1
InChIKey: URIHKRCZXXJGGB-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 326.36, ALogP 4.29, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIKey: WZBQKJDPNFFEPQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 492.62, ALogP 3.68, HBA 7, HBD 1, PSA 92.26, QED 0.4
Compound (SMILES): C=CCNC1=NN=C(c2cc(C)n(CCOC)c2C)CS1.Cl
InChIKey: YXESRLWMMWSZQX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.44, ALogP 2.33, HBA 6, HBD 1, PSA 50.91, QED 0.82
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(NC3CC3)c2c1
InChIKey: PXLBRCPUPPMGEY-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.42, ALogP 3.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2ccc3ccccc3c2O)cc1
InChIKey: JUWDHEIGQWQVLQ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 320.35, ALogP 2.93, HBA 3, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): Cc1cccc(-n2c(SCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)c1
InChIKey: DNRBCWQDUMLWOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.49, ALogP 4.04, HBA 6, HBD 0, PSA 72.27, QED 0.28
Compound (SMILES): COc1ccc(-c2nc3c(Br)c(N)c(Br)cc3o2)cc1
InChIKey: CKKBMXQJCGCPOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.05, ALogP 4.61, HBA 4, HBD 1, PSA 61.28, QED 0.64
Compound (SMILES): COC(=O)Cc1n[nH]c2c1C(C1C=CCCC1)C(C#N)=C(N)O2
InChIKey: AWRPSJDSMLJPIV-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 314.35, ALogP 1.65, HBA 6, HBD 2, PSA 114.02, QED 0.65
Compound (SMILES): C=CCn1c(C)cc(C2=NN=C(NCC)SC2)c1C.Cl
InChIKey: NPROGCSZXVCDKG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 276.41, ALogP 2.71, HBA 5, HBD 1, PSA 41.68, QED 0.86
Compound (SMILES): COC(=O)c1ccc(CSc2nc(O)c3c(C)c(C(=O)O)sc3n2)cc1
InChIKey: KNBUNOSCNAVNTI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 10550 nM (pChEMBL 4.980000019073486)
Descriptors: MW 390.44, ALogP 3.48, HBA 8, HBD 2, PSA 109.61, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)CC2
InChIKey: REWVMUAUVMMFHG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.47, ALogP 2.1, HBA 8, HBD 1, PSA 125.26, QED 0.74
Compound (SMILES): COc1cc(-c2nnc(COc3ccc4cc(Br)ccc4c3)o2)cc(OC)c1OC
InChIKey: ROHYKLMIDBCDLF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.31, ALogP 5.26, HBA 7, HBD 0, PSA 75.84, QED 0.36
Compound (SMILES): c1ccc(Cc2nnc3sc(C4COc5ccccc5O4)nn23)cc1
InChIKey: KBNGFJXOWGLOQH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.4, ALogP 3.29, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: DZWLZPWRNXQUGF-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.5, ALogP 2.63, HBA 7, HBD 2, PSA 90.82, QED 0.61
Compound (SMILES): Cc1ccc(C2CC(=O)Nc3c2ccc2ccccc32)cc1[N+](=O)[O-]
InChIKey: RGKMALREZDAGAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.36, ALogP 4.53, HBA 3, HBD 1, PSA 72.24, QED 0.55
Compound (SMILES): Cc1cc(C)cc(NC(=O)C(Sc2ncnc3ccccc23)c2ccccc2)c1
InChIKey: NLTLITXEBVJOLW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.52, ALogP 5.72, HBA 4, HBD 1, PSA 54.88, QED 0.34
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)n1
InChIKey: GVGOTQVLXVDHNZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.58, ALogP 3.02, HBA 9, HBD 1, PSA 118.29, QED 0.53
Compound (SMILES): COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(F)cc4)CC3)nc12
InChIKey: QLSZUYSDGLOYEM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.46, ALogP 3.66, HBA 5, HBD 0, PSA 54.9, QED 0.66
Compound (SMILES): CCN(CCO)c1ccc(-n2c(N)c(C(=O)OC)c3nc4ccccc4nc32)cc1
InChIKey: VKTAJKWBQUDFIB-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 405.46, ALogP 2.76, HBA 8, HBD 2, PSA 106.5, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3=NCCS3)c3ccccc3n2)cc1C
InChIKey: GBWFUYLBTCRFAT-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 361.47, ALogP 4.35, HBA 4, HBD 1, PSA 54.35, QED 0.74
Compound (SMILES): COCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1C
InChIKey: WUCNYSBFFCEBPV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.48, ALogP 3.11, HBA 6, HBD 2, PSA 93.21, QED 0.61
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12
InChIKey: SNGBUPRRCXXPHP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.52, ALogP 4.36, HBA 8, HBD 0, PSA 65.08, QED 0.41
Compound (SMILES): N#CC(C#N)=Cc1cc2ccccc2nc1N1CCOCC1
InChIKey: CLLGGNPSZVGIJD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 290.33, ALogP 2.5, HBA 5, HBD 0, PSA 72.94, QED 0.79
Compound (SMILES): CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
InChIKey: BLEAGDQCDRKTLY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.48, ALogP 2.86, HBA 8, HBD 0, PSA 68.54, QED 0.6
Compound (SMILES): COc1ccc(-n2nc3c(N4CCCC(C(=O)NCc5ccc(C)cc5)C4)nnc(C)c3c2C)cc1
InChIKey: HTLZCOHYNKOERW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.6, ALogP 4.28, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1
InChIKey: NJDZHVTZBBYKHM-HXUWFJFHSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.94, ALogP 4.6, HBA 7, HBD 0, PSA 79.13, QED 0.4
Compound (SMILES): CCOC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIKey: GTKARLRAAHIIHX-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 453.46, ALogP 4.18, HBA 6, HBD 0, PSA 65.07, QED 0.58
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc(-c3csnn3)o2)c1
InChIKey: GQJYDGFCSQTZBT-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 296.27, ALogP 4.48, HBA 4, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): N#CCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: GXOHVCNJTONGJV-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 428.84, ALogP 4.08, HBA 8, HBD 0, PSA 117.48, QED 0.47
Compound (SMILES): COCCOCCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: IROSNQOXEUSVTN-VAWYXSNFSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.41, ALogP 3.87, HBA 4, HBD 0, PSA 36.28, QED 0.59
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)o1)c1cccc(C(F)(F)F)c1
InChIKey: OTICARRAKZKIBS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.3, ALogP 4.07, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CCOC(=O)/C(C#N)=C\C=C1C=CN(C)C=C1
InChIKey: AXXFEWVWZFNYQV-XGICHPGQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 230.27, ALogP 1.9, HBA 4, HBD 0, PSA 53.33, QED 0.42
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccccc1
InChIKey: SQSRYUZEGSGIEL-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 319.36, ALogP 3.87, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccco1
InChIKey: UCBLJHHGZULHKH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 37921 nM (pChEMBL 4.420000076293945)
Descriptors: MW 316.74, ALogP 3.83, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): COc1cc(C2Nn3c(nnc3-c3ccccc3OC)S2)ccc1O
InChIKey: CSEQQWVZCXOADR-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 356.41, ALogP 3.02, HBA 8, HBD 2, PSA 81.43, QED 0.74
Compound (SMILES): Nc1cccc2c1C(=O)N(Cc1cccc(Cl)c1)C2=O
InChIKey: MBAXYDNQLXXKNL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.72, ALogP 2.72, HBA 3, HBD 1, PSA 63.4, QED 0.68
Compound (SMILES): Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1
InChIKey: QHXMYMPUHFVKET-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.19, ALogP 4.83, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): O=C(NC1CCCC1)C(c1ccncc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: ZHGKLQWTGOPORR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.56, ALogP 5.11, HBA 4, HBD 2, PSA 91.23, QED 0.38
Compound (SMILES): CCCCCCNS(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: GTRRMUPEDVDDMS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.41, ALogP 2.56, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VLRISXOPPQTQRW-UHFFFAOYSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 430.55, ALogP 3.48, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCN(C(=O)Oc3ccccc3)C2)C1
InChIKey: SRDCPICKCAZTTE-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.45, ALogP 4.34, HBA 3, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl
InChIKey: RUYHIJHUVHIMIR-NZEKZXPLSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.44, ALogP -0.35, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CCc1ccc2c(c1)CCCN2C(=O)c1ccccc1C(=O)O
InChIKey: BMYJBBYLZXNRQB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 3.54, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): CC(C)(C)c1ccc(OC2=CS(=O)(=O)c3ccccc32)cc1
InChIKey: MZCJUXLIDBJJRG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.41, ALogP 4.15, HBA 3, HBD 0, PSA 43.37, QED 0.84
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: YGGAMXQJEBQTJY-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.42, ALogP 3.25, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): COc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cn1
InChIKey: BKENCICALMNMDK-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 12362 nM (pChEMBL 4.909999847412109)
Descriptors: MW 329.36, ALogP 3.84, HBA 6, HBD 1, PSA 72.82, QED 0.61
Compound (SMILES): C=CCN=C([S-])/C(=C(\O)c1ccc(Cl)cc1)[n+]1ccccc1
InChIKey: OXFDAZDBXAHWBY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 330.84, ALogP 3.64, HBA 3, HBD 1, PSA 36.47, QED 0.23
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c(O)c(CN3CCN(CC)CC3)ccc12
InChIKey: OWNGXKCAGUZTJJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.52, ALogP 2.88, HBA 7, HBD 2, PSA 82.11, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3Cl)c2)cc1
InChIKey: UIYRVVZHZVHONZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.8, ALogP 5.3, HBA 5, HBD 1, PSA 90.7, QED 0.45
Compound (SMILES): COc1ccc(OCc2cc(C(=O)O)c(C)o2)cc1
InChIKey: DEAUUAZEQGZVQZ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 262.26, ALogP 2.87, HBA 4, HBD 1, PSA 68.9, QED 0.9
Compound (SMILES): C/C=C/Cn1c(SCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: KSOGBNJKDMJUNN-SNAWJCMRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.45, ALogP 2.6, HBA 6, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CCOc1cc(/C=C2\CCC/C(=C\c3cc(Cl)c(O)c(OCC)c3)C2=O)cc(Cl)c1O
InChIKey: UBNIWCQGNMPLDO-GONBZBRSSA-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 463.36, ALogP 6.42, HBA 5, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): CCCn1c(CC)nc([N+](=O)[O-])c1S(=O)(=O)c1ccccc1
InChIKey: OOPQTTHZIVMBFO-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.37, ALogP 2.6, HBA 6, HBD 0, PSA 95.1, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)c2cnn3c(O)c(Cl)c(C)nc23)c1
InChIKey: AAGSCEHOESIMBW-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 346.77, ALogP 2.34, HBA 6, HBD 2, PSA 88.75, QED 0.76
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc(C2CC2)on1
InChIKey: ICGOQYFDVNRDCM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 286.29, ALogP 2.59, HBA 5, HBD 1, PSA 81.43, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(C(c2cc3cc(C)ccc3nc2O)c2nnnn2C2CCCC2)CC1
InChIKey: UBBUULGYIRFYFI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 499.62, ALogP 4.27, HBA 9, HBD 1, PSA 92.43, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccn(Cc2c(F)cccc2Cl)c1=O
InChIKey: GFEGBLFACQQOER-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.8, ALogP 4.33, HBA 3, HBD 2, PSA 63.13, QED 0.72
Compound (SMILES): N#Cc1cc2c(nc1SCc1ccncc1)CCC2
InChIKey: OFPWRVYWZKTXOG-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 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): CCc1cc(O)n2c(nc3ccccc32)c1C#N
InChIKey: DKLJNWKEMGZWLV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.26, ALogP 2.63, HBA 4, HBD 1, PSA 61.32, QED 0.71
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cn4c(=O)[nH]c5ccccc5c4=O)cc3)CC2)c1
InChIKey: HGDUCBSDLHUBHJ-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 468.56, ALogP 3.32, HBA 5, HBD 1, PSA 78.41, QED 0.5
Compound (SMILES): CCOC(=O)C1=NN(C(=O)c2ccc(C)cc2)C(O)(c2ccc(Cl)cc2)C1
InChIKey: YJBLVHHRKUGQSR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.84, ALogP 3.26, HBA 5, HBD 1, PSA 79.2, QED 0.82
Compound (SMILES): COc1ccc(C(=O)CCN(C)C)c2ccccc12
InChIKey: PWCBAQSOVHUXHK-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 257.33, ALogP 2.98, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc2c(cc1O)[nH]c1ccccc12
InChIKey: PPLNRTPNYCWODC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.78, ALogP 4.93, HBA 2, HBD 3, PSA 65.12, QED 0.49
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cccc5cccnc45)C3)CC2)cc1
InChIKey: GYNFKFFKXBADSN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.62, ALogP 2.99, HBA 6, HBD 0, PSA 83.05, QED 0.54
Compound (SMILES): N#C/C(=C(/O)COC(=O)c1ccccc1O)c1nc2ccccc2s1
InChIKey: AXPAGYSFHCEPOO-QINSGFPZSA-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 352.37, ALogP 3.65, HBA 7, HBD 2, PSA 103.44, QED 0.42
Compound (SMILES): COC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)nc(O)nc1O
InChIKey: XKUAABXDJXLWEK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.38, ALogP 0.87, HBA 8, HBD 2, PSA 129.92, QED 0.74
Compound (SMILES): CC1(C)Cc2c(sc3nc4n(-c5ccccc5)c(=O)c(CCC(=O)O)nn4c(=O)c23)CO1
InChIKey: WVPSHGDOOUQNAV-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 452.49, ALogP 2.32, HBA 9, HBD 1, PSA 115.79, QED 0.51
Compound (SMILES): Cc1cc(C)c2nc(N3CCCC3)c(C#N)cc2c1
InChIKey: AKMXNHAHJTXTEG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.33, ALogP 3.32, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): Cc1ccc(-n2nnc(-c3nccs3)n2)cc1
InChIKey: QUZKQXLSPCFNOL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 243.29, ALogP 2.09, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): Cc1ccc2nc3c(cc2c1)c(NC(=O)c1cccnc1)nn3C
InChIKey: XALQYKDYYJJDHB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.35, ALogP 3.08, HBA 5, HBD 1, PSA 72.7, QED 0.62