lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(O)c(NN=C2C(=O)CC(C)(C)CC2=O)c1
InChIKey: VMZCIMCIGRPJHS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.32, ALogP 2.43, HBA 5, HBD 2, PSA 78.76, QED 0.64
Compound (SMILES): COc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1
InChIKey: ORSHASBOSZNMPQ-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 480.32, ALogP 3.76, HBA 7, HBD 1, PSA 89.35, QED 0.57
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: FNGXNBMJCVXGLN-FIYUJZNDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 533.6, ALogP 2.89, HBA 6, HBD 1, PSA 92.08, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: IZVYASHFQZYPRV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.49, ALogP 4.96, HBA 7, HBD 1, PSA 110.7, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(N=Nc2c(Cl)cc(O)cc2Cl)cc1
InChIKey: ZTXWNIBRQUVRQR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.11, ALogP 5.02, HBA 5, HBD 1, PSA 88.09, QED 0.49
Compound (SMILES): Cn1ncc(Cl)c1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: CKUUKNWQYXYTAG-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 327.2, ALogP 3.59, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)c1cccs1)c1ccc(C(=O)OC)cc1
InChIKey: IXZLTVDWCKVCQI-CXUHLZMHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.53, ALogP 5.53, HBA 4, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: HNRAIPZDCJHOHR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.37, ALogP 5.58, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COC(=O)c1cc(N2C(=O)C3C(C2=O)C2(C)C=CC3(C)O2)ccc1Cl
InChIKey: ATODAEUNOWKXRM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 361.78, ALogP 2.35, HBA 5, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1Cc1ccc2c(c1)OCO2
InChIKey: DXEZQJYMFGDSQW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 461.54, ALogP 4.1, HBA 8, HBD 0, PSA 75.35, QED 0.24
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)O)C4O)C3=O
InChIKey: VZXLWEWYBUGLJA-XKZIYDEJSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 630.78, ALogP 7.03, HBA 7, HBD 3, PSA 122.52, QED 0.21
Compound (SMILES): c1ccc2sc(NN=C3CCCCCC3)nc2c1
InChIKey: SHCZYNHWHJHQTP-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 259.38, ALogP 4.42, HBA 4, HBD 1, PSA 37.28, QED 0.64
Compound (SMILES): Cc1nc(O)c2cc3ccccc3cc2n1
InChIKey: CYCCTYUWQCTYGY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 210.24, ALogP 2.8, HBA 3, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): CCCCc1ccc(NC(S)=Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1
InChIKey: PAQNCIRKVOBURI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.01, ALogP 4.96, HBA 3, HBD 2, PSA 61.77, QED 0.37
Compound (SMILES): Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C
InChIKey: HXIQYSLFEXIOAV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.55, ALogP 6.46, HBA 3, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CCN(CCNC(=O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1)c1ccccc1
InChIKey: FPINGFDOQFIVJE-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4081 nM (pChEMBL 5.389999866485596)
Descriptors: MW 481.04, ALogP 5.16, HBA 5, HBD 1, PSA 61.61, QED 0.46
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(OC)c(C)c2C)c(OC)cc1Cl
InChIKey: QTCAKMPBKAQAHZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.87, ALogP 3.78, HBA 5, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): COc1ccc2c3c(cccc13)NN=C2C
InChIKey: MXCNJRIUQVTTPS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.25, ALogP 3, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): NC(=O)c1c(-c2cccs2)csc1N
InChIKey: AOKUOQRFZXRQBM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.31, ALogP 2.16, HBA 4, HBD 2, PSA 69.11, QED 0.82
Compound (SMILES): O=C(NC1=Nc2cccc3cccc(c23)N1)c1ccccc1
InChIKey: PJKBIJNPOJPHAR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.32, ALogP 3.68, HBA 3, HBD 2, PSA 53.49, QED 0.72
Compound (SMILES): COc1ccc(OC)c(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)c1
InChIKey: CQFJZOFIFSPGIB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.48, ALogP 4.05, HBA 5, HBD 0, PSA 51.13, QED 0.79
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cn2)CC1
InChIKey: WRORGQPCSCCUKP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 494.62, ALogP 3.75, HBA 6, HBD 0, PSA 83.05, QED 0.47
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccccc1
InChIKey: FOLFRFSOJLKHEX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.83, ALogP 4.78, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1nc2c(cc1C(=O)/C=C/c1ccccc1)CCCC2
InChIKey: RNYVSAQJXGHDNK-VAWYXSNFSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  4040 nM (pChEMBL 5.394000053405762)
Descriptors: MW 277.37, ALogP 4.16, HBA 2, HBD 0, PSA 29.96, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3c(C)cccc3[nH]2)cc1
InChIKey: RIBKETWOOPIARR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.32, ALogP 3.5, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): Cc1ccc2nc(S)cc(C)c2c1
InChIKey: QJOREMQVRSZILB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 189.28, ALogP 3.14, HBA 2, HBD 1, PSA 12.89, QED 0.63
Compound (SMILES): Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(N(C)C)cc1
InChIKey: GKMUUHYWBISGJY-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  62260 nM (pChEMBL 4.205999851226807)
Descriptors: MW 320.39, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2cccc3ccccc23)cc1)c1ccco1
InChIKey: FLNOUSWYPHZPIM-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.36, ALogP 5.48, HBA 3, HBD 1, PSA 51.47, QED 0.54
Compound (SMILES): C=C1C(=O)C=C2CN(C(=O)c3ccccc3)[C@@](Cc3ccc(OC)cc3)(C(=O)OC)[C@@H]12
InChIKey: RGTWFRXCPCACFQ-WIOPSUGQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 417.46, ALogP 2.99, HBA 5, HBD 0, PSA 72.91, QED 0.55
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=NN=C(Nc2ccc(F)cc2)SC1
InChIKey: BZFDNEJCXXAXHN-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 338.41, ALogP 4.53, HBA 4, HBD 2, PSA 52.54, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4)CC3)n2)cc1Cl
InChIKey: UKZJDOOPVCRGNT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 409.93, ALogP 3.48, HBA 7, HBD 2, PSA 83.2, QED 0.67
Compound (SMILES): CCCCn1c(/C=C/c2ccco2)nc2ccccc21
InChIKey: RDGQGMCEYQMXJG-ZHACJKMWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.34, ALogP 4.6, HBA 3, HBD 0, PSA 30.96, QED 0.68
Compound (SMILES): Cc1cc(N2CCC(C)CC2)n2ncc(-c3ccccc3)c2n1
InChIKey: XGPLRSIDIREMQJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 306.41, ALogP 3.94, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): CCn1c(C)nc2cc(-c3nc4n(n3)Cc3ccccc3-4)ccc21
InChIKey: LKXRGCHIXZTUBX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.38, ALogP 3.65, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(S)n2C2CCCC2)cc1
InChIKey: ICBSLLZHARYRNM-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 301.46, ALogP 4.65, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1
InChIKey: RAEBUDFWDUCFPH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.63, ALogP 3.54, HBA 9, HBD 1, PSA 105.9, QED 0.4
Compound (SMILES): CN(C)CCCNc1cc(C(C)(C)C)nc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: DRIZMJQNTPKFOD-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 385.94, ALogP 4.71, HBA 5, HBD 1, PSA 45.46, QED 0.62
Compound (SMILES): CN(C)c1ccc(-c2cncnc2N(C)Cc2ccco2)cc1
InChIKey: FHJRWKYRXYSYAG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.39, ALogP 3.44, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): O=c1sc(N2CCN(c3ccccc3F)CC2)nc2ccsc12
InChIKey: GVUCYWVVMBUGNJ-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 347.44, ALogP 3.18, HBA 6, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): COc1cccc(CN2C(=O)c3cccc(N)c3C2=O)c1
InChIKey: OOMXPVHDUGIAIP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 2.07, HBA 4, HBD 1, PSA 72.63, QED 0.69
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(OC(=O)N2CCOCC2)cc1
InChIKey: VFRCKVKSFAWEDR-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.43, ALogP 2.84, HBA 8, HBD 1, PSA 128.02, QED 0.6
Compound (SMILES): N#CSCSC#N
InChIKey: JWZXKXIUSSIAMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 130.2, ALogP 1.37, HBA 4, HBD 0, PSA 47.58, QED 0.32
Compound (SMILES): CCCCc1nc(NCCNC(=O)c2ccco2)c(C#N)c2c1CSC(C)(C)C2
InChIKey: QDUBBQJWXKRPQM-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 412.56, ALogP 4.3, HBA 6, HBD 2, PSA 90.95, QED 0.63
Compound (SMILES): Cn1cc(-c2nc3cncnc3n(-c3ccccc3)c2=O)c2ccccc21
InChIKey: JOCJGCWDGDIUSL-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.39, ALogP 3.33, HBA 6, HBD 0, PSA 65.6, QED 0.49
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCN(C(=O)OCC)C2
InChIKey: QHTHNMDJMKFXPP-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 411.52, ALogP 2.72, HBA 7, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C(S)Nc2cc(C)ccc2C)c(C)c1
InChIKey: IDHSZTFTRXJXJE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.62, ALogP 5.35, HBA 6, HBD 4, PSA 125.73, QED 0.11
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CCc2ccccc2-3)c1C
InChIKey: MIGYRWMGCZAJGU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1920 nM (pChEMBL 5.7170000076293945)
Descriptors: MW 412.49, ALogP 4.86, HBA 5, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnc(C)s1
InChIKey: HERHMTCBTODTJA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.54, ALogP 4.38, HBA 9, HBD 1, PSA 94.32, QED 0.44
Compound (SMILES): COc1cccc(-c2cn3nc4c(nc3n2)CCCC4)c1
InChIKey: ZOJSZSDGBQWSAP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.33, ALogP 2.68, HBA 5, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1
InChIKey: DTTDVOXGZPVSPR-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Cytotoxicity. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.42, ALogP 3.94, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccc(OC)cc2)ns1
InChIKey: IWVHKCRXQOTLCA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.4, ALogP 2.87, HBA 7, HBD 0, PSA 61.31, QED 0.6
Compound (SMILES): CN(C)c1ncc(C2=C(Cl)C(=O)C(N3CCCC3)=C(Cl)C2=O)s1
InChIKey: FWYHMWQCWYBONJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 372.28, ALogP 2.86, HBA 6, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCCC2
InChIKey: SDFIOFKDADNBDN-BQYQJAHWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.37, ALogP 3.74, HBA 4, HBD 1, PSA 66.03, QED 0.88
Compound (SMILES): Oc1cccc(/C=N/c2c(-c3ccco3)nc3ccccn23)c1
InChIKey: XIGLYAHAKVWSOI-XDHOZWIPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.32, ALogP 4.05, HBA 5, HBD 1, PSA 63.03, QED 0.58
Compound (SMILES): COCCCn1c(N)c(-c2nc3ccccc3n2C)c2nc3ccccc3nc21
InChIKey: QXNGSBMMEOFHHP-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 = 10 nM (pChEMBL 8)
Descriptors: MW 386.46, ALogP 3.76, HBA 7, HBD 1, PSA 83.78, QED 0.47
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccco1)c1ccc(Cl)cc1
InChIKey: IZVYKSOTNOCYLS-CMCURQENSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.84, ALogP 5.23, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=O)n(Cc4cccnc4)c3nc12
InChIKey: YCWGZOQLMYAVCA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.35, ALogP 1.63, HBA 7, HBD 0, PSA 93.05, QED 0.52
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c1
InChIKey: AKYJXNOSAQPJEJ-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 373.48, ALogP 5.54, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1
InChIKey: YOBPVVQQTXGMLH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.49, ALogP 2.14, HBA 8, HBD 1, PSA 106.52, QED 0.49
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4cccnc4)cc23)cc1
InChIKey: XHIUGWIYYLIBEY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.55, ALogP 6.15, HBA 6, HBD 1, PSA 82.57, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: YTPSFXZMJKMUJE-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 264.32, ALogP 3.76, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CN1CCc2ccccc2[C@@H]1Cc1ccccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: ACKAQJBYLPLIOW-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 447, ALogP 6.58, HBA 3, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C1=C(C#N)COCN1CC2
InChIKey: RLSMASSECQDNRN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 643.8 nM (pChEMBL 6.190000057220459)
Descriptors: MW 272.3, ALogP 1.78, HBA 5, HBD 0, PSA 54.72, QED 0.82
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1CCc1ccccc1
InChIKey: BJNGSBJHZVXNCB-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 275.78, ALogP 3.77, HBA 2, HBD 0, PSA 22, QED 0.6
Compound (SMILES): Cn1c(C(=O)N2COCC2(C)C)cc2c(=O)n3ccccc3nc21
InChIKey: NJUZTOKBEMMJLZ-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 326.36, ALogP 1.39, HBA 6, HBD 0, PSA 68.84, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)C(=Cc1ccc(C(=O)O)cc1)C(=O)Nc1ccccc1C
InChIKey: DHMMTAZAWKUGIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.46, ALogP 4.66, HBA 3, HBD 3, PSA 95.5, QED 0.31
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)[C@H](c2cccnc2)[C@H]2CN(C(=O)OCc3ccccc3)CC=C12
InChIKey: OVLOCCUXDZDXIE-FCHUYYIVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.48, ALogP 3.14, HBA 7, HBD 1, PSA 139.82, QED 0.78
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)c(OC(=O)c2ccccc2)c1)c1ccccc1
InChIKey: JZRUNVXEEVOSAV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.52, ALogP 6.43, HBA 5, HBD 1, PSA 68.29, QED 0.25
Compound (SMILES): Oc1nc2c(s1)C(c1ccco1)C1C3CCC(C3)C1S2
InChIKey: PGOHYRVPWXTGJJ-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 305.42, ALogP 4.09, HBA 5, HBD 1, PSA 46.26, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: VVGCVXMDNGFGPP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.3, ALogP 2.72, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1)c1cccs1
InChIKey: HXIGHGWYYQERKO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.25, ALogP 4.9, HBA 4, HBD 2, PSA 70.92, QED 0.52
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccc(Br)cc2)c(O)c1
InChIKey: AVGNSIGKRDWKBJ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2212 nM (pChEMBL 5.659999847412109)
Descriptors: MW 399.29, ALogP 5.48, HBA 3, HBD 2, PSA 58.14, QED 0.56
Compound (SMILES): Fc1ccc(NC(S)=Nc2nccs2)cc1
InChIKey: ZFAMDCCGNXBKRF-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 253.33, ALogP 3.31, HBA 3, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): COc1ccccc1-n1c(-c2ccccc2)c[n+]2c1CCc1ccccc1-2.[Br-]
InChIKey: UDZCFERVZJIKDU-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.45, ALogP 4.53, HBA 2, HBD 0, PSA 18.04, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: MYDQEPXTTMQSHN-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 330.39, ALogP 4.51, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)o1
InChIKey: HWIAAGPFXHCQJS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 412.47, ALogP 3.03, HBA 6, HBD 1, PSA 105.4, QED 0.69
Compound (SMILES): CCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1
InChIKey: ZLDFFASYRNTXBE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.47, ALogP 3.44, HBA 7, HBD 0, PSA 84.66, QED 0.67
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)cc2c1
InChIKey: UEFWYRMGKZDOFQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 474.57, ALogP 3.56, HBA 9, HBD 1, PSA 98.42, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: STQGQHZAVUOBTE-GVTUGOAOSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): COc1ccccc1[C@@H]1C(c2cccc(C)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: KPAQUKFYZZPXPH-ILBGXUMGSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 455.51, ALogP 4.36, HBA 6, HBD 0, PSA 71.44, QED 0.57
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3nnnn3CCc3ccccc3)CC3CCCO3)cc2c1
InChIKey: ISUCMNZRBYNLLZ-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 488.59, ALogP 3.75, HBA 9, HBD 1, PSA 98.42, QED 0.34
Compound (SMILES): Cc1ccc(N[C@H](c2ccccc2)c2ccc3cccnc3c2O)cc1
InChIKey: HUMXPASVXGPBQJ-OAQYLSRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.43, ALogP 5.45, HBA 3, HBD 2, PSA 45.15, QED 0.52
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(N)cc1
InChIKey: KXRZBTAEDBELFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): CC(=O)NC1N=C(C)N(c2ccccc2)C1=O
InChIKey: SOHLDDMJMPDFDQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 231.25, ALogP 0.91, HBA 3, HBD 1, PSA 61.77, QED 0.82
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2c(O)c1Cc1ccccc1F
InChIKey: XGQXTEIQMSXMJF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.43, ALogP 3.13, HBA 7, HBD 2, PSA 97.98, QED 0.5
Compound (SMILES): COc1ccc(-c2oc3ncn(CCN4CCOCC4)c(=N)c3c2-c2ccc(OC)cc2)cc1
InChIKey: WGUNEXACBFLUET-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.53, ALogP 3.79, HBA 8, HBD 1, PSA 85.74, QED 0.45
Compound (SMILES): COc1ccc(-n2nc([N+](=O)[O-])c(NCCC3=CCCCC3)[n+]2[O-])cc1
InChIKey: VJNCCYQQDJEHCF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.39, ALogP 2.72, HBA 7, HBD 1, PSA 109.16, QED 0.27
Compound (SMILES): N#Cc1cccc(-c2nc3cnc(N4CCOCC4)nc3n(C3CC3)c2=O)c1
InChIKey: QIZLBSOCEJVBTG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.4, ALogP 1.9, HBA 8, HBD 0, PSA 96.93, QED 0.69
Compound (SMILES): CCc1ccc(NC2=NC(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1
InChIKey: ILBKHLJIVOZMET-YVLHZVERSA-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 491.36, ALogP 4.57, HBA 6, HBD 2, PSA 97.22, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: DCFSIJLWXJXSQC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 333.35, ALogP 4.54, HBA 5, HBD 0, PSA 71.88, QED 0.52
Compound (SMILES): Cc1ccc(O)c(NN=C2C(=O)CC(C)(C)CC2=O)c1
InChIKey: VMZCIMCIGRPJHS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.32, ALogP 2.43, HBA 5, HBD 2, PSA 78.76, QED 0.64
Compound (SMILES): COc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1
InChIKey: ORSHASBOSZNMPQ-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 480.32, ALogP 3.76, HBA 7, HBD 1, PSA 89.35, QED 0.57
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: IZVYASHFQZYPRV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 460.49, ALogP 4.96, HBA 7, HBD 1, PSA 110.7, QED 0.42