lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(F)cc1
InChIKey: LFFVVGVBSRSFRK-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of phosphomannose isomerase (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Cc1ccc(CSC2=Nc3ccccc3C3=NC(=O)CN23)cc1
InChIKey: BGCMRVYUUBZKTN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.41, ALogP 3.52, HBA 4, HBD 0, PSA 45.03, QED 0.85
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1cccc(N2CCCC2=O)c1
InChIKey: FUBXRTRSLJTYCQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.52, ALogP 2.89, HBA 4, HBD 1, PSA 55.89, QED 0.69
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc[nH]c2=O)c1
InChIKey: PCABLONZALGXGL-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.33, ALogP 1.19, HBA 5, HBD 2, PSA 97.49, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCOCC2)nc1
InChIKey: VJFYURBKRBMSMT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.44, ALogP 1.74, HBA 5, HBD 0, PSA 62.74, QED 0.82
Compound (SMILES): CCn1c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2sc(Cl)cc21
InChIKey: BIVGUMFZJFTPBQ-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 392.91, ALogP 4.37, HBA 5, HBD 1, PSA 52.49, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3c3ccccc3)o2)c([N+](=O)[O-])c1
InChIKey: HDIOIPNMHMYURW-KQWNVCNZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.47, ALogP 5.7, HBA 6, HBD 0, PSA 98.18, QED 0.21
Compound (SMILES): O=C(CSc1c2c(nc3ccccc13)CCCC2)NCc1ccco1
InChIKey: AWMUTDFGKQUFTG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.46, ALogP 4.12, HBA 4, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): COc1ccc(-c2c(-c3ccccc3)c(C(=O)C(=O)NCCCN(C)C)n3ccc4cc(OC)c(OC)cc4c23)cc1OC
InChIKey: LVDNWRBOKOPEGV-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 595.7, ALogP 5.71, HBA 8, HBD 1, PSA 90.74, QED 0.11
Compound (SMILES): Cc1cc(Br)ccc1OCC(=O)NNC(=O)C(=O)Nc1ccccc1
InChIKey: ROCSUAWUAGTDPP-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 406.24, ALogP 1.92, HBA 4, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): CCCCOc1nc2nc(-c3ccco3)n(Cc3ccco3)c(N)c-2c1C#N
InChIKey: MJILKBXEWVPYCN-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 377.4, ALogP 3.92, HBA 8, HBD 1, PSA 116.03, QED 0.49
Compound (SMILES): Cc1ccc(CSCCNS(C)(=O)=O)cc1
InChIKey: VKKLMZDFHCOJNA-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 259.4, ALogP 1.78, HBA 3, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: STSKLFSXXFQNLC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 291.33, ALogP 1.88, HBA 6, HBD 1, PSA 65.38, QED 0.87
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1ccccc1
InChIKey: RPGQONZTKJZFKA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.37, ALogP 2.6, HBA 5, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1
InChIKey: KTUYVZBENAZQJR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.34, ALogP 3.82, HBA 5, HBD 1, PSA 83.21, QED 0.81
Compound (SMILES): OC(c1ccccn1)(c1ccccn1)c1ccccn1
InChIKey: DFJPILHAIIXZCR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.3, ALogP 2.16, HBA 4, HBD 1, PSA 58.9, QED 0.79
Compound (SMILES): COCCCN1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1
InChIKey: IRXBSNOVLTWWFB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.46, ALogP 3.06, HBA 3, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): N#CC(C#N)=Cc1ccc(-c2ccccc2F)o1
InChIKey: ZFOGKTAXDWRMSJ-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 238.22, ALogP 3.52, HBA 3, HBD 0, PSA 60.72, QED 0.75
Compound (SMILES): COc1ccc(C(C)C)cc1S(=O)(=O)n1cnc(C)c1
InChIKey: VFKVEMROAOHVEM-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 294.38, ALogP 2.56, HBA 5, HBD 0, PSA 61.19, QED 0.87
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccco3)C(c3nnnn3CCc3ccccc3)C(C)C)c(O)nc12
InChIKey: FSGMXJQPRRSAIU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.62, ALogP 5.47, HBA 8, HBD 1, PSA 93.1, QED 0.27
Compound (SMILES): Cc1ccccc1-c1nc(C[S+]([O-])CC(=O)NCCCN(C)c2ccccc2)c(C)o1
InChIKey: CNEXUNNSVUUQIT-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.58, ALogP 3.85, HBA 5, HBD 1, PSA 81.43, QED 0.38
Compound (SMILES): c1ccc(-c2nnc(NC3=NCCC3)o2)cc1
InChIKey: WUYSOFHLTPJEGK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 228.25, ALogP 2.34, HBA 5, HBD 1, PSA 63.31, QED 0.86
Compound (SMILES): CC(CCC(=O)O)C1CCC2C3C(O)C[C@@H]4CC(O)CC[C@@]4(C)C3CC[C@@]12C
InChIKey: RUDATBOHQWOJDD-GZPNBBAISA-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 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): Cn1c(=O)n(CC#N)c2ccccc21
InChIKey: PUHRXUBGHPMXEK-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 14759 nM (pChEMBL 4.829999923706055)
Descriptors: MW 187.2, ALogP 0.86, HBA 4, HBD 0, PSA 50.72, QED 0.66
Compound (SMILES): O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O.[Na+].[Na+]
InChIKey: HJKBJIYDJLVSAO-UHFFFAOYSA-L
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.89, ALogP 0.43, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2F)c(-c2ccccc2)c1C(=O)c1ccccc1
InChIKey: XJQUMEITXMUBAH-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 414.44, ALogP 5.09, HBA 5, HBD 0, PSA 61.19, QED 0.33
Compound (SMILES): O=C(O)CSc1nc2cc(Cl)ccc2[nH]1
InChIKey: GBMGBPADBDLEKL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.69, ALogP 2.39, HBA 3, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): Cc1ccc2c3ncn(Cc4ccco4)c(O)c-3nc2c1
InChIKey: AAAXQLJAQQCZJH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 279.3, ALogP 3.19, HBA 5, HBD 1, PSA 64.08, QED 0.61
Compound (SMILES): Cl.NC(Cc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: SAXLLFCFPMIIRS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.75, ALogP 3.46, HBA 2, HBD 2, PSA 54.7, QED 0.77
Compound (SMILES): COc1ccc(CC(=O)n2c(CC#N)nc3ccccc32)cc1OC
InChIKey: JIXQXSHYCUQIOW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.36, ALogP 3, HBA 6, HBD 0, PSA 77.14, QED 0.72
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)CSc3nnnn3C)n2)c1
InChIKey: KJRRKNBTGLXZGZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.47, ALogP 2.08, HBA 10, HBD 1, PSA 104.05, QED 0.61
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: PTFQHLBXPWKOCW-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 420.49, ALogP 4.04, HBA 4, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(O)nc2SC31
InChIKey: UEOITCYHVGYOKV-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.55, ALogP 2.8, HBA 7, HBD 2, PSA 107.8, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)CSc2ccsc2[N+](=O)[O-])cc1
InChIKey: WYEJYOUVKAGVQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.37, HBA 5, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccccc2)c(C)c1
InChIKey: LGELOYKAYKCJMP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 449.62, ALogP 4.17, HBA 5, HBD 1, PSA 80.31, QED 0.59
Compound (SMILES): CCC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-]
InChIKey: QOIZVPXCIKQNNN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.43, ALogP 3.52, HBA 10, HBD 2, PSA 149.07, QED 0.18
Compound (SMILES): CC(C)(C)C(=O)[C@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)C2c3ccccc3C=NN21
InChIKey: MLWVCLZAHOXDIB-ZVTBYLAHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.51, ALogP 4.82, HBA 6, HBD 0, PSA 79.95, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2cncnc2NCCN2CCOCC2)cc1
InChIKey: CMCQXKWIWIGENC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.43, ALogP 1.95, HBA 6, HBD 1, PSA 53.52, QED 0.88
Compound (SMILES): Cc1ccc(C)c(CSC2=NCCN2S(=O)(=O)c2ccccc2)c1
InChIKey: QXIMZXZYLOMTSO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.5, ALogP 3.6, HBA 4, HBD 0, PSA 49.74, QED 0.84
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)Nc1ccncc1
InChIKey: BDWKYHGCHOGWBA-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 264.69, ALogP 3.06, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCc2ccccc21
InChIKey: VYWVGJDFMVEDFJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 expressed in HEK293 cells assessed as assessed as inhibition of [1,2-(n)3H]cortisone to [3H]-cortisol after 60 mins by scintillation proximity assay
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 424.53, ALogP 4.89, HBA 5, HBD 0, PSA 58.98, QED 0.43
Compound (SMILES): O=C(NCC1CC1)Nc1ccc(Cl)cc1
InChIKey: KARSIZRBAITNIW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 224.69, ALogP 2.87, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)cc1
InChIKey: KHNUQSDVGRTLRD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.88, ALogP 5.56, HBA 3, HBD 0, PSA 42.68, QED 0.51
Compound (SMILES): Cc1ccc(-c2nnn(CCC(=O)NC(C)(C)C)n2)cc1
InChIKey: NGIOOUGLBCSFHE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.37, ALogP 1.95, HBA 5, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): CC1CN(c2ccc(N=C(S)Nc3ccc(N4CC(C)OC(C)C4)cc3)cc2)CC(C)O1
InChIKey: ZUUYALVEELLHAA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.64, ALogP 4.94, HBA 5, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)NC(=O)C1(Nc1ccc(Cl)cn1)C(F)(F)F
InChIKey: HQRJRPHHZTYANG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.7, ALogP 2.02, HBA 5, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1
InChIKey: VXNYOHHGOBSBJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.55, ALogP 4.8, HBA 6, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIKey: PQGSYPIKDTVBJW-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 21680 nM (pChEMBL 4.659999847412109)
Descriptors: MW 362.41, ALogP 3.75, HBA 6, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1
InChIKey: GEXKEKIFODXLAZ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.34, ALogP 4.3, HBA 4, HBD 0, PSA 63.41, QED 0.51
Compound (SMILES): Brc1ccc(CSc2nccn2-c2ccccc2)cc1
InChIKey: FWQUGMKGRHUQAN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.27, ALogP 4.93, HBA 3, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): CCOC(=O)Cc1n[nH]c2c1C(c1ccsc1)C(C#N)=C(N)O2
InChIKey: GTBFSKHLGOJJIX-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 330.37, ALogP 1.79, HBA 7, HBD 2, PSA 114.02, QED 0.83
Compound (SMILES): O=C(NCc1cccnc1)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: LDVSMQMIORMEAR-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2580.24 nM (pChEMBL 5.590000152587891)
Descriptors: MW 421.95, ALogP 3.14, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): Cc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1
InChIKey: GJTVVFZZFQCZBB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.3, ALogP 3.86, HBA 4, HBD 1, PSA 68.3, QED 0.57
Compound (SMILES): CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: HPFFTBLTHMVPMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 439.39, ALogP 4.01, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1F
InChIKey: DQPBIJDCSFTILE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.92, ALogP 4.87, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1
InChIKey: QIHRHPMNLAPVEH-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 324.45, ALogP 1.93, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CCN1C(=O)N/C(=C/c2ccc(C)o2)C1=O
InChIKey: FPGTVBYXMAWINI-RMKNXTFCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 220.23, ALogP 1.5, HBA 3, HBD 1, PSA 62.55, QED 0.61
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccc(O)cc3)[C@@H]2SC1
InChIKey: BOEGTKLJZSQCCD-RWSFTLGLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.4, ALogP 0.15, HBA 6, HBD 4, PSA 132.96, QED 0.56
Compound (SMILES): Cc1noc2ncnc(Sc3ccccc3Cl)c12
InChIKey: XUOYVMBJAVNINX-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 277.74, ALogP 3.73, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): O=C(NCCn1cc(SCc2ccccc2Cl)c2ccccc21)c1cccs1
InChIKey: UDDNXFPSRGBNOO-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 426.99, ALogP 6.08, HBA 4, HBD 1, PSA 34.03, QED 0.36
Compound (SMILES): Cn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1c[nH]c2ccccc12
InChIKey: DPGPMWFVJRFJJT-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 403.51, ALogP 4.03, HBA 5, HBD 1, PSA 66.81, QED 0.52
Compound (SMILES): COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4cccs4)C(=O)C3=CO2)cc1
InChIKey: BQNNNPNKHRUUJG-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 = 16805 nM (pChEMBL 4.78000020980835)
Descriptors: MW 487.33, ALogP 4.43, HBA 7, HBD 0, PSA 78.9, QED 0.47
Compound (SMILES): CCCc1c(C(=O)NNc2cccc(Cl)c2)cnn1-c1ccccc1
InChIKey: IYNFACRUDHKLEW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.84, ALogP 4.24, HBA 4, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)N4CCn5c4nc4ccccc45)C3)ccc21
InChIKey: ZUMBIHBRWUFLIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.53, ALogP 1.93, HBA 8, HBD 0, PSA 110.65, QED 0.44
Compound (SMILES): CCn1c(C)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)c1C
InChIKey: SILODKDSVLUJMH-BOPFTXTBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 323.4, ALogP 3.22, HBA 3, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): COc1cccc2cc(C(=O)NCc3ccco3)c(=O)oc12
InChIKey: QWBMYSIVOZSWMA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.28, ALogP 2.32, HBA 5, HBD 1, PSA 81.68, QED 0.75
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(CC)c(C)cc1C#N
InChIKey: RTIUWRUBQAYDPQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 306.39, ALogP 2.44, HBA 6, HBD 0, PSA 80.05, QED 0.44
Compound (SMILES): O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccccc1
InChIKey: OMIFDDSDBIAWPJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.47, ALogP 4.67, HBA 4, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): COc1ccc(C(C(O)C(=O)c2c[nH]c3ccccc23)N2CCN(c3ccccc3)CC2)cc1
InChIKey: XXBYDHMMYPBHLF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 455.56, ALogP 4.28, HBA 5, HBD 2, PSA 68.8, QED 0.41
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: GKJXQRXAJNPUKI-YBEGLDIGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.36, ALogP 2.83, HBA 3, HBD 2, PSA 82.27, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccco1)NC1=NCCS1
InChIKey: BBEAIGJIRKWZLO-ONEGZZNKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.27, ALogP 1.51, HBA 4, HBD 1, PSA 54.6, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cccnc1S(=O)(=O)c1ccccc1
InChIKey: QBXNQOWQGUPAEO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 264.26, ALogP 1.82, HBA 5, HBD 0, PSA 90.17, QED 0.62
Compound (SMILES): CC1CCCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)C1
InChIKey: LCCOYULLCBEDRE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.63, ALogP 1.85, HBA 8, HBD 0, PSA 97.63, QED 0.58
Compound (SMILES): COc1ccc(OC)c(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]n2)c1
InChIKey: PAVNRYHGSYWSPV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.48, ALogP 4.21, HBA 5, HBD 1, PSA 76.68, QED 0.85
Compound (SMILES): CC(Nc1nc(N2CCNCC2)nc2ccccc12)c1ccccc1
InChIKey: LOGWGZNWEWFTJV-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  13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 333.44, ALogP 3.21, HBA 5, HBD 2, PSA 53.08, QED 0.77
Compound (SMILES): O=S(=O)(N=C(Nc1ccc2[nH]c(O)nc2c1)c1ccccc1)c1ccccc1
InChIKey: MEOQGZMSAZYESR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.44, ALogP 3.52, HBA 4, HBD 3, PSA 107.44, QED 0.36
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2
InChIKey: CRQMYNFFVQYLNB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 526.08, ALogP 6.25, HBA 4, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(c4ccncc4)C3)C2)cc1
InChIKey: RNTLPBWZNDOCLV-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.45, ALogP 3.22, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccccc1C
InChIKey: PYUCRCFUMZPGBF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.4, ALogP 4.1, HBA 5, HBD 1, PSA 83.6, QED 0.6
Compound (SMILES): O=C(NCCCn1ccnc1)Nc1cccc(Cl)c1
InChIKey: WSWCGYJOTGGLDX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.74, ALogP 2.75, HBA 3, HBD 2, PSA 58.95, QED 0.83
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: DGOFIKOCVRSRIL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.51, ALogP 3.31, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1ccccc1N=C(S)N(C)Cc1cccs1
InChIKey: SADVYGSMGZQIPI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.43, ALogP 4.11, HBA 2, HBD 1, PSA 15.6, QED 0.51
Compound (SMILES): COc1ccccc1-c1cncnc1NCc1cnc(C)cn1
InChIKey: WUQXACHLPNLRCZ-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 307.36, ALogP 2.86, HBA 6, HBD 1, PSA 72.82, QED 0.78
Compound (SMILES): CC(=O)Nc1sc(-c2ccccc2)nc1-c1ccccc1
InChIKey: OIOXUTHJRATXLB-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 294.38, ALogP 4.44, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1nn(C)c(C)c1Nc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1[N+](=O)[O-]
InChIKey: DFJJTJLJURCETR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.42, ALogP 3.14, HBA 7, HBD 1, PSA 110.37, QED 0.37
Compound (SMILES): Cc1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12.[Br-]
InChIKey: PIOJCENLDWOANR-UHFFFAOYSA-M
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 307.33, ALogP 3.23, HBA 3, HBD 0, PSA 64.09, QED 0.32
Compound (SMILES): CN=C(S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: HIEGXKMQARSWDW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 280.35, ALogP 1.63, HBA 4, HBD 1, PSA 61.98, QED 0.29
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2sc(C)nc2C)cs1
InChIKey: MHGXEGCQMMJVMX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.47, ALogP 5.03, HBA 6, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)CCC3)cc1OC
InChIKey: LUGXUOXPRRBCSE-YRNVUSSQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.39, ALogP 3.84, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)c(OC)c1
InChIKey: JIVCISAVUBTQRK-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 371.42, ALogP 4.16, HBA 7, HBD 1, PSA 101.21, QED 0.68
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)c(Cl)c1
InChIKey: LJWMXLJGWXUFGX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.91, ALogP 2.45, HBA 6, HBD 2, PSA 102.96, QED 0.65
Compound (SMILES): Cc1cccc(C)c1N=C(S)NCCCN1CCCC1=O
InChIKey: CYMBSIAOCBGUTO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 305.45, ALogP 2.82, HBA 2, HBD 2, PSA 44.7, QED 0.38
Compound (SMILES): Cl.O=C(c1ccco1)N1CCN(C(c2ccccc2Cl)c2nnnn2Cc2ccco2)CC1
InChIKey: QFHLGMCLJJCFEE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.9, ALogP 3.11, HBA 8, HBD 0, PSA 93.43, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC(=O)C(C)Oc3ccccc3)cc2)no1
InChIKey: ASSWDBYKWPLBCN-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 365.39, ALogP 3.64, HBA 5, HBD 2, PSA 93.46, QED 0.7
Compound (SMILES): CC(C)(C)N=C(S)NNC(=O)c1ccncc1
InChIKey: WHXAOFQPOPEIKU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 252.34, ALogP 1.4, HBA 3, HBD 3, PSA 66.38, QED 0.31
Compound (SMILES): S=C(Nc1ccccc1Cl)N(CCN1CCCCC1)Cc1ccco1
InChIKey: ZVYNQUDMPVIOTD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.94, ALogP 4.62, HBA 3, HBD 1, PSA 31.65, QED 0.74