lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2nc3cc(C)ccc3o2)c1
InChIKey: GEZFTJBSAPYQBR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.27, ALogP 3.81, HBA 3, HBD 0, PSA 35.26, QED 0.68
Compound (SMILES): CN1/C(=C/C(=O)c2cccs2)Sc2ccccc21
InChIKey: JMBZNSQGQKVUPF-ZROIWOOFSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 273.38, ALogP 4.01, HBA 4, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc2nsnc12
InChIKey: PGCUSUQHJOCJEK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.81, ALogP 4.7, HBA 6, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): CNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: RCCIVQOHHICDHY-BQYQJAHWSA-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 225.25, ALogP 2.76, HBA 4, HBD 1, PSA 61.85, QED 0.87
Compound (SMILES): NNc1nc2c(-c3ccc(F)cc3)nnn2c2ccccc12
InChIKey: YNTQFMNXFJVSLU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.29, ALogP 2.37, HBA 6, HBD 2, PSA 81.13, QED 0.44
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: VAMAFXSLFIRNIV-VBKFSLOCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.33, ALogP 4.2, HBA 6, HBD 0, PSA 94.94, QED 0.3
Compound (SMILES): Cc1cccc(N2C(N)=C(C#N)C(C#N)(C#N)C2c2ccccc2)c1
InChIKey: SNTJIIZCJXPGLE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.38, ALogP 3.28, HBA 5, HBD 1, PSA 100.63, QED 0.91
Compound (SMILES): Cc1ccccc1/C(O)=C(\C#N)N=Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: LMKJAGDQBXXKIY-ZWFQPPCLSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.42, ALogP 4.33, HBA 7, HBD 1, PSA 95.67, QED 0.42
Compound (SMILES): N#C/C(=C/c1ccco1)c1nc2ccccc2s1
InChIKey: DBIXCVADFDLNNY-NTMALXAHSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 252.3, ALogP 3.95, HBA 4, HBD 0, PSA 49.82, QED 0.65
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(Cl)c1
InChIKey: NRHTZNKUVVSOLR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Agonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2284, AID2285, AID2343, AID2344, AID2348, AID2352, AID2356, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: EC50 = 1246.21 nM (pChEMBL 5.900000095367432)
Descriptors: MW 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): CC(=O)N1CCN(C2=Nc3cccc4cccc2c34)CC1
InChIKey: OIPWYTXPDHHORU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.34, ALogP 2.4, HBA 3, HBD 0, PSA 35.91, QED 0.74
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIKey: QGAURVOEYCGHIR-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 475.76, ALogP 5.84, HBA 6, HBD 1, PSA 80.91, QED 0.4
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: PGYFGDLCAWEVDA-SFQUDFHCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 1930.69 nM (pChEMBL 5.710000038146973)
Descriptors: MW 412.47, ALogP 2.98, HBA 6, HBD 1, PSA 105.49, QED 0.31
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: BEHYGSJDWJNPTA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 486.53, ALogP 5.42, HBA 4, HBD 3, PSA 103.95, QED 0.3
Compound (SMILES): COc1ccc(-c2csc(N3CCN(c4cc(C)nc5ccccc45)CC3)n2)cc1OC
InChIKey: ZXKOMYIPTDBCFK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 446.58, ALogP 5.01, HBA 7, HBD 0, PSA 50.72, QED 0.43
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1Cc1ccccc1
InChIKey: CUPZHICIEZAUQQ-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 456.55, ALogP 6.34, HBA 5, HBD 1, PSA 59.74, QED 0.32
Compound (SMILES): CCCN(CCC)C1CC(=O)N(Cc2ccccc2)C1=O
InChIKey: BCCBFBZEOXHEKN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.39, ALogP 2.44, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CNc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIKey: BPSVRTPLRKLEPP-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 1113.43 nM (pChEMBL 5.949999809265137)
Descriptors: MW 228.59, ALogP 1.83, HBA 6, HBD 1, PSA 94.09, QED 0.62
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3cc(C)on3)c2c1
InChIKey: VARKHAYNNKBIKH-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 358.4, ALogP 4.46, HBA 5, HBD 1, PSA 80.91, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(SCc3cccc(Cl)c3)nc2c1)N1CCOCC1
InChIKey: BBEBKAGLYIMBCE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.95, ALogP 3.53, HBA 5, HBD 1, PSA 75.29, QED 0.64
Compound (SMILES): C=CCc1c(C)nc(S)c(C#N)c1C
InChIKey: DTAKRPFXUUWVDI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 204.3, ALogP 2.59, HBA 3, HBD 1, PSA 36.68, QED 0.59
Compound (SMILES): CCCCn1c(=O)c(C(=O)NCc2ccncc2)c(O)c2ccccc21
InChIKey: MYZFVPBMHNPXQM-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 351.41, ALogP 2.83, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): Oc1c(C(c2ccccc2Cl)N2CCCC2)ccc2cccnc12
InChIKey: AATWULBPEFPAGD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.84, ALogP 4.78, HBA 3, HBD 1, PSA 36.36, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1N1CCN(c2ccccc2)CC1
InChIKey: PDIUJNBESGBIDA-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 371.48, ALogP 4.19, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): COCCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: ZINSVEOAAONWMS-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 379.42, ALogP 2.57, HBA 7, HBD 2, PSA 108.2, QED 0.48
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2Cl)s1)c1cccc([N+](=O)[O-])c1
InChIKey: JNVRYTBDAPGUKM-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 406.88, ALogP 4.64, HBA 7, HBD 1, PSA 98.02, QED 0.28
Compound (SMILES): COc1ccc(N2CCC(CN=C(S)Nc3ccc(C)cc3C)C2)cc1
InChIKey: QPVLBOHZMZPAFR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.53, ALogP 4.54, HBA 3, HBD 2, PSA 36.86, QED 0.46
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2ccc3ccccc3n2)s1
InChIKey: CUXYHNGPTASUPT-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.43, ALogP 4.24, HBA 5, HBD 1, PSA 67.77, QED 0.76
Compound (SMILES): CCN1CCN(CCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4ccccc4C)C3=O)cc2)CC1
InChIKey: YOYUMQYGKMEWJR-JBASAIQMSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 540.73, ALogP 5.04, HBA 5, HBD 1, PSA 55.89, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2
InChIKey: RAJMFTOCXIHJQF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.37, ALogP 3.43, HBA 5, HBD 2, PSA 71.84, QED 0.76
Compound (SMILES): CCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(CC)C3
InChIKey: OQOQNULQSFFCLL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.41, ALogP 3.3, HBA 6, HBD 1, PSA 74.44, QED 0.88
Compound (SMILES): CC(=O)C(C(C)=O)C1(O)C(=O)c2ccccc2C1=O
InChIKey: UNWNYZDNRAAMSU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.25, ALogP 0.59, HBA 5, HBD 1, PSA 88.51, QED 0.8
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCCC(c1ccccc1)c1ccccc1
InChIKey: IRIMZRTWEZYWJG-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 394.97, ALogP 6.38, HBA 1, HBD 2, PSA 24.39, QED 0.28
Compound (SMILES): Br.N=c1n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1
InChIKey: OPOBOLHMCSKBPB-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 386.41, ALogP 3.76, HBA 6, HBD 1, PSA 93.92, QED 0.31
Compound (SMILES): CCc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1
InChIKey: POFGZJDRQAJRPB-VQHVLOKHSA-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 359.22, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): Cc1cc(NCCCN2CCOCC2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: SBFMYJSRQFTRIZ-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 385.9, ALogP 3.49, HBA 6, HBD 1, PSA 54.69, QED 0.66
Compound (SMILES): Cc1ccccc1N1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIKey: PLTYNHYSKIPBNU-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 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 407.5, ALogP 4.66, HBA 5, HBD 0, PSA 62.76, QED 0.36
Compound (SMILES): COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)ccc1OC(=O)c1ccco1
InChIKey: ILLLMNLHJDPUEC-PDGQHHTCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  73170 nM (pChEMBL 4.136000156402588)
Descriptors: MW 481.49, ALogP 2.96, HBA 8, HBD 1, PSA 141.5, QED 0.32
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)oc2c1ccc1ccccc12
InChIKey: NZAWCARWEXBXSZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.52, ALogP 6.13, HBA 5, HBD 1, PSA 72.95, QED 0.37
Compound (SMILES): COc1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIKey: FZZWTGRGGPGPLE-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 392.44, ALogP 3.17, HBA 9, HBD 0, PSA 79.36, QED 0.44
Compound (SMILES): COc1cc(/C=C/c2cc[n+](C)cc2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1.[I-]
InChIKey: WRDJCOLSUBSRGG-BJILWQEISA-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 444.34, ALogP 5.01, HBA 3, HBD 1, PSA 51.44, QED 0.52
Compound (SMILES): Nc1cc(C(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: DNIHCFWMWZCKCQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.26, ALogP 1.32, HBA 5, HBD 3, PSA 123.48, QED 0.58
Compound (SMILES): N#CC(C#N)=C1C=C2C=C(N3CCCCC3)CCC2CC1
InChIKey: MJCXXEWEFRJYID-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 279.39, ALogP 3.83, HBA 3, HBD 0, PSA 50.82, QED 0.69
Compound (SMILES): NC(=O)c1cc(Br)cc2c3c([nH]c12)CCCC3
InChIKey: LXGDQFHGGMIMND-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 293.16, ALogP 2.91, HBA 1, HBD 2, PSA 58.88, QED 0.83
Compound (SMILES): Cc1ccc2[nH]c3c(NCc4ccco4)ncnc3c2c1
InChIKey: FLHBVPJRICZNQL-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 278.31, ALogP 3.62, HBA 4, HBD 2, PSA 66.74, QED 0.6
Compound (SMILES): Cc1cccc(-n2c(SCc3cc(=O)n4ccsc4n3)nc3ccccc32)c1
InChIKey: VMCWRPDYMGLLED-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.52, ALogP 4.7, HBA 7, HBD 0, PSA 52.19, QED 0.41
Compound (SMILES): CC1CCCN(C(=O)COC(=O)c2[nH]nc3ccccc23)C1
InChIKey: NHYHSGRRDLTSJM-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 301.35, ALogP 1.98, HBA 4, HBD 1, PSA 75.29, QED 0.88
Compound (SMILES): O=C1N=C(NS(=O)(=O)Cc2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: RYFDVUANILCDLL-OQLLNIDSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.44, ALogP 2.39, HBA 7, HBD 2, PSA 138.97, QED 0.43
Compound (SMILES): CCOC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccn1
InChIKey: HCUFUIAOECNGFY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.43, ALogP 4.03, HBA 7, HBD 0, PSA 69.9, QED 0.51
Compound (SMILES): CCCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(F)c1
InChIKey: SNEUCIJXPGWCJU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.32, ALogP 4.53, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=C1Nc2ccc3sc4ccccc4c3c2C1=O
InChIKey: QBQBUTPHASZOAU-UHFFFAOYSA-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 polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 253.28, ALogP 3.19, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): Sc1nnc(-c2ccco2)n1-c1cccc2ccccc12
InChIKey: WVNOAQWHYJSWPK-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 22509 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.35, ALogP 3.97, HBA 5, HBD 1, PSA 43.85, QED 0.57
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Cl)cc2)o1
InChIKey: FIXOHABRIXQDMY-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 250.68, ALogP 3.62, HBA 2, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1cccc(/C=C(\C#N)C(=O)NCCOC)c1
InChIKey: MALDNJQLXTVBES-JYFOCSDGSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12652 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.42, ALogP 1.03, HBA 6, HBD 2, PSA 124.24, QED 0.35
Compound (SMILES): CN(C)CC(C(=O)c1ccccc1)c1ccccc1.Cl
InChIKey: BLOKTSBTOMCITO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.35, ALogP 3.21, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=c1c(-c2nc3ccccc3s2)cccn1Cc1ccccc1
InChIKey: VJNANIFGAGIJST-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.4, ALogP 4.17, HBA 4, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)n2c(=S)nc3cc(C)ccn32)c1
InChIKey: RFWGFMJUJYHATD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 283.36, ALogP 3.17, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): Oc1c2c(nc3c(-c4cccc5ccccc45)cnn13)CCC2
InChIKey: GLRQOPBFYAUCRB-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 301.35, ALogP 3.74, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): COc1ccc2[nH]c(SCc3nc(N)nc(Nc4ccccc4)n3)nc2c1
InChIKey: CZQOXQOWXLVXEQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.45, ALogP 3.37, HBA 8, HBD 3, PSA 114.63, QED 0.44
Compound (SMILES): N#CC1=C(N)OC2=C(CCC/C2=C/c2ccoc2)C1c1ccoc1
InChIKey: VIOWGXQWUQYGJD-JYRVWZFOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.35, ALogP 4.2, HBA 5, HBD 1, PSA 85.32, QED 0.9
Compound (SMILES): Cc1ccc(-c2cc3nc(C)cc(NCc4ccco4)n3n2)cc1
InChIKey: DHPBVXOANNXLQV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.38, ALogP 4.22, HBA 5, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): Cc1cc(C(=O)NC2=NCCS2)cs1
InChIKey: MESYCVOFSOUXRI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 226.33, ALogP 1.89, HBA 4, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): O=C1c2sc3nc4ccccc4n3c2C(=O)N1c1ccccc1Cl
InChIKey: OJHHZRVIYJWGFE-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 353.79, ALogP 4, HBA 5, HBD 0, PSA 54.68, QED 0.49
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2Oc2cccc(OC)c2)c(O)c1
InChIKey: MDTSNORWHQLSLB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.39, ALogP 4.54, HBA 5, HBD 2, PSA 76.6, QED 0.61
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=Nc3ccccc3S2)cc1
InChIKey: LZQTZOLKGRQQQG-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 351.5, ALogP 6.11, HBA 4, HBD 0, PSA 21.59, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(Cc2ccc(F)cc2)C(=O)c2ccccc2C1=O
InChIKey: LFEASAQKZPZJMF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.33, ALogP 3.31, HBA 4, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): [O-][n+]1onc2c3cc(-c4ccccc4)[nH]c3ccc21
InChIKey: ROSMVKYGUGVMNU-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for inhibitors of Wee1 degradation: dose response cell-based assay to identify inhibitors of cyclin B degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 251.25, ALogP 2.61, HBA 3, HBD 1, PSA 68.76, QED 0.53
Compound (SMILES): O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ncccn2)CC1
InChIKey: GCUFCCWUCULDPW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.47, ALogP 3.9, HBA 8, HBD 0, PSA 101.39, QED 0.4
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccccc4)c(=N)n(CCCn4ccnc4)c3nc12
InChIKey: RDTGAUNECHODQB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 481.56, ALogP 2.7, HBA 8, HBD 2, PSA 110.07, QED 0.33
Compound (SMILES): CCn1c(S)nnc1-c1ccc2[nH]c(C)c(C)c2c1
InChIKey: HBWXNEOHTNKABS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.38, ALogP 3.35, HBA 4, HBD 2, PSA 46.5, QED 0.7
Compound (SMILES): CN=c1ccccc(-c2ccc3cc4c(cc3n2)OCO4)c1O
InChIKey: CHIVTLSRJBPGOP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.32, ALogP 2.87, HBA 5, HBD 1, PSA 63.94, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)COc2ccc(Br)cc2C)n1
InChIKey: CFRGUPFZWBYURL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.2, ALogP 3.48, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CC(C)C(C)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1
InChIKey: BXIRHAAHYBMTBE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.59, ALogP 4.96, HBA 7, HBD 1, PSA 77.13, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccco2)cc1OC
InChIKey: PAPFTBUDPXSFAO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.85, ALogP 4.13, HBA 5, HBD 2, PSA 89.8, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CCCC3=N2)cc1
InChIKey: GLISCOLPFNIHIR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.51, ALogP 5.23, HBA 6, HBD 2, PSA 98.62, QED 0.69
Compound (SMILES): COc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: QHCULGKRZGLOSG-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  33680 nM (pChEMBL 4.4730000495910645)
Descriptors: MW 495.96, ALogP 4.03, HBA 6, HBD 2, PSA 91.34, QED 0.51
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NCc2ccncc2)c(O)c2ccccc21
InChIKey: ATDNAOUVAWAMRK-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 365.43, ALogP 3.22, HBA 5, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1
InChIKey: BCNKQXDDMIBITO-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 436.53, ALogP 4.81, HBA 6, HBD 1, PSA 77.4, QED 0.33
Compound (SMILES): O=c1c(-c2nc3ccccc3s2)cccn1Cc1ccc(Cl)c(Cl)c1
InChIKey: UCGCSYOJLFONSP-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 387.29, ALogP 5.48, HBA 4, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): COc1cccc(-c2nc3cc(C)ccc3o2)c1
InChIKey: GEZFTJBSAPYQBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.27, ALogP 3.81, HBA 3, HBD 0, PSA 35.26, QED 0.68
Compound (SMILES): CN1/C(=C/C(=O)c2cccs2)Sc2ccccc21
InChIKey: JMBZNSQGQKVUPF-ZROIWOOFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.38, ALogP 4.01, HBA 4, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc2nsnc12
InChIKey: PGCUSUQHJOCJEK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.81, ALogP 4.7, HBA 6, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): CNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: RCCIVQOHHICDHY-BQYQJAHWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.25, ALogP 2.76, HBA 4, HBD 1, PSA 61.85, QED 0.87
Compound (SMILES): NNc1nc2c(-c3ccc(F)cc3)nnn2c2ccccc12
InChIKey: YNTQFMNXFJVSLU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.29, ALogP 2.37, HBA 6, HBD 2, PSA 81.13, QED 0.44
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: VAMAFXSLFIRNIV-VBKFSLOCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.33, ALogP 4.2, HBA 6, HBD 0, PSA 94.94, QED 0.3
Compound (SMILES): Cc1cccc(N2C(N)=C(C#N)C(C#N)(C#N)C2c2ccccc2)c1
InChIKey: SNTJIIZCJXPGLE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.38, ALogP 3.28, HBA 5, HBD 1, PSA 100.63, QED 0.91
Compound (SMILES): Cc1ccccc1/C(O)=C(\C#N)N=Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: LMKJAGDQBXXKIY-ZWFQPPCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.42, ALogP 4.33, HBA 7, HBD 1, PSA 95.67, QED 0.42
Compound (SMILES): N#C/C(=C/c1ccco1)c1nc2ccccc2s1
InChIKey: DBIXCVADFDLNNY-NTMALXAHSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Mammalian cell toxicity screen in HeLa cells 48h Measured in Cell-Based System Using Plate Reader - 2091-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 24363 nM (pChEMBL 4.610000133514404)
Descriptors: MW 252.3, ALogP 3.95, HBA 4, HBD 0, PSA 49.82, QED 0.65
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(Cl)c1
InChIKey: NRHTZNKUVVSOLR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): CC(=O)N1CCN(C2=Nc3cccc4cccc2c34)CC1
InChIKey: OIPWYTXPDHHORU-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.34, ALogP 2.4, HBA 3, HBD 0, PSA 35.91, QED 0.74
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIKey: QGAURVOEYCGHIR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.76, ALogP 5.84, HBA 6, HBD 1, PSA 80.91, QED 0.4
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: PGYFGDLCAWEVDA-SFQUDFHCSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 412.47, ALogP 2.98, HBA 6, HBD 1, PSA 105.49, QED 0.31