lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCCc2ccccc21)N/N=C/c1ccc(O)cc1O
InChIKey: SPISVIMODGWCIX-YBFXNURJSA-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 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 325.37, ALogP 2, HBA 5, HBD 3, PSA 85.16, QED 0.59
Compound (SMILES): CCN(/C=N/c1sc2c(c1C#N)CCCCC2)CC
InChIKey: PPVOJXPATLBXCS-GZTJUZNOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.42, ALogP 3.89, HBA 3, HBD 0, PSA 39.39, QED 0.47
Compound (SMILES): C/C(=N/NC(=O)c1ccccn1)c1ccco1
InChIKey: RIALSAWSDNZIDK-ZROIWOOFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.24, ALogP 1.83, HBA 4, HBD 1, PSA 67.49, QED 0.64
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CCc2ccc(O)c(O)c2)c1
InChIKey: JZGZXRASSBOSKL-YBFXNURJSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  19060 nM (pChEMBL 4.71999979019165)
Descriptors: MW 344.37, ALogP 2.2, HBA 6, HBD 3, PSA 100.38, QED 0.41
Compound (SMILES): Nc1c(Cl)ncnc1N/N=C/c1ccc(O)cc1
InChIKey: NUYMHCMRDISAJL-FZSIALSZSA-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  16520 nM (pChEMBL 4.7820000648498535)
Descriptors: MW 263.69, ALogP 1.86, HBA 6, HBD 3, PSA 96.42, QED 0.45
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: LBXQSZJEANWEQV-RIAJZNQQSA-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 347.42, ALogP 2.81, HBA 8, HBD 3, PSA 90.34, QED 0.5
Compound (SMILES): CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(=O)c2cccc(Cl)c2)cc1
InChIKey: JYLJVECKHGUUMG-JVWAILMASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.91, ALogP 6.03, HBA 6, HBD 0, PSA 67.93, QED 0.27
Compound (SMILES): COc1cc(C(=O)O/N=C2\C=CC(=O)C(C)=C2)cc(OC)c1OC
InChIKey: ZXKWLZOEJKQYPH-LDADJPATSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.32, ALogP 2.31, HBA 7, HBD 0, PSA 83.42, QED 0.47
Compound (SMILES): C/C(=C\C(=O)c1cccnc1)Nc1ccc(O)cc1
InChIKey: YJVDMNPGQGXXGJ-PKNBQFBNSA-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  14720 nM (pChEMBL 4.831999778747559)
Descriptors: MW 254.29, ALogP 2.99, HBA 4, HBD 2, PSA 62.22, QED 0.5
Compound (SMILES): Cc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(Br)cc2)CN=3)o1
InChIKey: ORPDFUXGDRWMSC-NVNXTCNLSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 404.29, ALogP 2.46, HBA 6, HBD 0, PSA 50.74, QED 0.66
Compound (SMILES): CCCCSc1nc(C)cc(SCC(=O)N/N=C/c2cccc(OC)c2O)n1
InChIKey: DVBNOHVBHNTLRJ-RGVLZGJSSA-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 = 2137 nM (pChEMBL 5.670000076293945)
Descriptors: MW 420.56, ALogP 3.63, HBA 8, HBD 2, PSA 96.7, QED 0.15
Compound (SMILES): O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1cncc(Br)c1
InChIKey: YEDSXCJEAFAHKT-NSIKDUERSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.17, ALogP 2.58, HBA 6, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2cccc(Cl)c2)c(=O)o1
InChIKey: HQNCBAFTTWGXIT-VIZOYTHASA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 278.69, ALogP 2.75, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: ILUJXEZOVAYIFV-WYMPLXKRSA-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  85070 nM (pChEMBL 4.070000171661377)
Descriptors: MW 452.54, ALogP 3.04, HBA 9, HBD 4, PSA 124.66, QED 0.16
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/n1c(S)nnc1-c1ccccc1)OCO2
InChIKey: RMGAOSOUCVYZNR-CAOOACKPSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.36, ALogP 2.75, HBA 9, HBD 1, PSA 104.67, QED 0.33
Compound (SMILES): COC(=O)C/C=N/NC1=NC(=O)/C(=C/C(=O)O)S1
InChIKey: CWZOQHRJEBPZED-MZTCIMCMSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 271.25, ALogP -0.28, HBA 7, HBD 2, PSA 117.42, QED 0.31
Compound (SMILES): Cc1cc(O)nc(N=N/C(=N/Nc2ccc(O)cc2)c2ccccc2)n1
InChIKey: BGKNOKXEAQVJKX-OOITXRBKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 348.37, ALogP 3.75, HBA 7, HBD 3, PSA 115.35, QED 0.22
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3cccc(O)c3O)ccc21
InChIKey: LSKQZPPTIRKPAD-VXLYETTFSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 338.37, ALogP 2.54, HBA 6, HBD 3, PSA 99.74, QED 0.39
Compound (SMILES): Cc1nn(-c2cccc3ccccc23)c(O)c1/C=N/c1sc2c(c1C#N)CCC2
InChIKey: GHEFRMSTDBEUMV-DHRITJCHSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.49, ALogP 5.21, HBA 6, HBD 1, PSA 74.2, QED 0.48
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C/c1ccccc1O
InChIKey: UNNYCIADIRNASM-BULSJCKZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.42, ALogP 3.4, HBA 6, HBD 1, PSA 49.88, QED 0.74
Compound (SMILES): Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)o1
InChIKey: IOULCBCYJNRBJR-AFUMVMLFSA-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 426.43, ALogP 6.13, HBA 7, HBD 0, PSA 99.08, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2/CCCCC2C2CCCCC2)c([N+](=O)[O-])c1
InChIKey: PQAKPTKEEHCJHD-SILNSSARSA-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 394.5, ALogP 3.78, HBA 6, HBD 2, PSA 127.69, QED 0.58
Compound (SMILES): Cc1nnc(N/N=C/c2ccc(-c3ccccc3F)o2)n1N.Cl
InChIKey: QGYFOIUDPQBCJJ-XIDBHWPPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.3, ALogP 2.15, HBA 7, HBD 2, PSA 94.26, QED 0.44
Compound (SMILES): CC(=O)/N=c1\sc2nc3ccccc3nc2n1N(C(C)=O)C(C)=O
InChIKey: LKEZQXUSGJDRKD-NXVVXOECSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.37, ALogP 1.12, HBA 7, HBD 0, PSA 97.52, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1O
InChIKey: DDGUCBCVEHBVFL-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 328.29, ALogP 2.5, HBA 4, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): Cc1ccc(/C(O)=C/C=N\c2cccc(O)c2)cc1
InChIKey: SJMDCGREXQRGKT-CQRYCMKKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 253.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.64
Compound (SMILES): Oc1ccccc1/C=N/Nc1nccnc1Cl
InChIKey: RKXBLJFRZIEOIM-VIZOYTHASA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.67, ALogP 2.28, HBA 5, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: LPMTXYXHUWBBOH-VULFUBBASA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.5, ALogP 4.7, HBA 6, HBD 3, PSA 94.81, QED 0.18
Compound (SMILES): COc1ccc(N/N=C(/C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1
InChIKey: DIQRPUKLLTXJAM-HKOYGPOVSA-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 350.42, ALogP 2.77, HBA 5, HBD 2, PSA 89.07, QED 0.64
Compound (SMILES): CC(C)CNC1=CC(=O)CC(c2ccco2)C1
InChIKey: HQHOUAWSPAQTBF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 233.31, ALogP 2.86, HBA 3, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(/C=N/CCC(=O)O)c(O)c1ccccc12
InChIKey: RUZRZEJIFSSCIA-UFFVCSGVSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.37, ALogP 3.67, HBA 6, HBD 2, PSA 109.33, QED 0.51
Compound (SMILES): CCN(CC)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: FWCXWRNANHZFAU-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 320.82, ALogP 2.84, HBA 4, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cccc(Br)c1
InChIKey: DNYLFYAAYWLEFD-HYARGMPZSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.26, ALogP 5.01, HBA 3, HBD 1, PSA 50.69, QED 0.49
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/C=C/c1ccco1
InChIKey: ZTGMZSZSLXXWJU-COQIBVDLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.8, ALogP 4.03, HBA 6, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1cc(C)[nH]n1)=C\c1ccco1
InChIKey: OLWVXNRQNKWEPT-IZMJIURFSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.37, ALogP 2.8, HBA 7, HBD 2, PSA 84.89, QED 0.57
Compound (SMILES): OC1=C(/C=N/c2ccc(O)cc2)CCCC1
InChIKey: ATQZUNXXRSMXSK-NTEUORMPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 217.27, ALogP 3.48, HBA 3, HBD 2, PSA 52.82, QED 0.74
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1cccnc1
InChIKey: CAEZKMVXBNAAGV-CVKSISIWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.43, ALogP 4.44, HBA 6, HBD 1, PSA 85.31, QED 0.34
Compound (SMILES): COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])c(OC)c1
InChIKey: DYSQLYVZGCCSEQ-CXUHLZMHSA-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 302.29, ALogP 2.45, HBA 7, HBD 1, PSA 98.88, QED 0.5
Compound (SMILES): Cc1nnc(N/N=C/c2cc([N+](=O)[O-])c(N3CCC(C)CC3)cc2N2CCC(C)CC2)n1N.Cl
InChIKey: GVQCQRDATWJHAO-SXMBIPSUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.57, ALogP 3.13, HBA 10, HBD 2, PSA 130.74, QED 0.29
Compound (SMILES): Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)cc1O
InChIKey: HCBXGRLYDXWBAC-XSFVSMFZSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  54870 nM (pChEMBL 4.261000156402588)
Descriptors: MW 368.4, ALogP 3.07, HBA 4, HBD 3, PSA 64.85, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cc2c3c(c1O)CCCN3CCC2)c1ccccc1O
InChIKey: XRPDZGHUTLBFJI-CIAFOILYSA-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: Confirmation of PNC Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.41, ALogP 2.56, HBA 5, HBD 3, PSA 85.16, QED 0.59
Compound (SMILES): CN(C)c1ccc(/N=C/C=C2\N(C)c3ccccc3C2(C)C)cc1
InChIKey: JWYJYJWDFHHNRC-UAKSEAGPSA-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 319.45, ALogP 4.77, HBA 3, HBD 0, PSA 18.84, QED 0.76
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c2ccccc2n1
InChIKey: WEBOWIQQSVLNMU-VXLYETTFSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3180 nM (pChEMBL 5.498000144958496)
Descriptors: MW 350.33, ALogP 2.92, HBA 6, HBD 2, PSA 117.72, QED 0.43
Compound (SMILES): CN(C)c1ccc(/N=C/c2ccco2)cc1
InChIKey: JRYZHBZAMKMHEZ-GXDHUFHOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 214.27, ALogP 3.1, HBA 3, HBD 0, PSA 28.74, QED 0.73
Compound (SMILES): CCOCCCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: LWVORGVUNADPOT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.75, ALogP 2.53, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O
InChIKey: SBPONPYFLUSPHR-WUXMJOGZSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.25, ALogP -0.2, HBA 10, HBD 3, PSA 168.66, QED 0.39
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccc(N2CCOCC2)cc1
InChIKey: QAWUZCAQPFUKTP-PXLXIMEGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.4, ALogP 4.13, HBA 4, HBD 1, PSA 45.06, QED 0.73
Compound (SMILES): COc1cccc(/C=N\NC(=O)C2=NNC(=O)C2C)c1O
InChIKey: IHAXRNJDKYABKN-NSIKDUERSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.28, ALogP -0.03, HBA 6, HBD 3, PSA 112.38, QED 0.53
Compound (SMILES): CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O
InChIKey: XTGPABZHVNQSCA-KAMYIIQDSA-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.3, ALogP 1.83, HBA 5, HBD 0, PSA 72.8, QED 0.62
Compound (SMILES): O=c1nc2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2nc1-c1ccccc1
InChIKey: ZLESZEOZBWKAAO-PDGQHHTCSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 444.43, ALogP 2.89, HBA 9, HBD 0, PSA 120.61, QED 0.31
Compound (SMILES): Nc1nnc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)s1
InChIKey: URELFUGYBZRLFD-LNKIKWGQSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.2, ALogP 1.19, HBA 9, HBD 3, PSA 156.63, QED 0.39
Compound (SMILES): O=C1C(/C=N/c2ccccc2O)=C(O)c2ccccc21
InChIKey: JZLYNIACPQFENR-RQZCQDPDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.27, ALogP 3.26, HBA 4, HBD 2, PSA 69.89, QED 0.82
Compound (SMILES): CCc1nnc(N/N=C/c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)n1N
InChIKey: RRIABCVKWRTOMY-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 2.14, HBA 9, HBD 2, PSA 127.5, QED 0.34
Compound (SMILES): COc1ccc(OC)c(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)c1
InChIKey: GUGBGOIMSXTDFF-OEAKJJBVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.41, ALogP 5, HBA 4, HBD 1, PSA 59.5, QED 0.51
Compound (SMILES): Oc1ccc(/C=N/Nc2cccc3cccnc23)c(O)c1
InChIKey: XHFHISCLVHPFPB-VCHYOVAHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.3, ALogP 3.09, HBA 5, HBD 3, PSA 77.74, QED 0.51
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)c1csc(Nc2ccccc2)n1
InChIKey: AAMBFOICAXXPQH-ULJHMMPZSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 20909 nM (pChEMBL 4.679999828338623)
Descriptors: MW 400.89, ALogP 4.92, HBA 7, HBD 2, PSA 75.61, QED 0.33
Compound (SMILES): Cc1ccc(/C(O)=C/C=N/c2ccccc2C(N)=O)o1
InChIKey: JLJGRGSHBKRMBW-WZLMRBOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.29, ALogP 2.99, HBA 4, HBD 2, PSA 88.82, QED 0.66
Compound (SMILES): CC1Oc2ccccc2C=C1/C=N/Nc1ccc(C(=O)O)cc1
InChIKey: FNHWGWGRXLGPPZ-YBFXNURJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 3.65, HBA 4, HBD 2, PSA 70.92, QED 0.67
Compound (SMILES): CC1CCN(c2ccc(/C=N\Nc3nncn3N)cc2[N+](=O)[O-])CC1
InChIKey: IRJMGSJJRXHZQS-MFOYZWKCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.38, ALogP 1.58, HBA 9, HBD 2, PSA 127.5, QED 0.36
Compound (SMILES): CCc1cccc(NC(=S)N/N=C/c2cn(CC)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1
InChIKey: NRVGQEGJOVOVGX-PCLIKHOPSA-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 tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 499.66, ALogP 3.57, HBA 6, HBD 2, PSA 87.96, QED 0.29
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1F)c1ccccn1
InChIKey: HICWLIRXXOHZKD-LICLKQGHSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 257.27, ALogP 2.37, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): COc1ccc(OC)c(C2C3=C(N=c4s/c(=C\c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)c1
InChIKey: CLHCQUDCQDMFRG-MYYYXRDXSA-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 496.59, ALogP 4.04, HBA 7, HBD 1, PSA 73.05, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CN(c3ccccc3Cl)S(C)(=O)=O)o2)cc1
InChIKey: SSYLOFKEEHYAEM-AFUMVMLFSA-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 503.96, ALogP 3.69, HBA 7, HBD 1, PSA 118.28, QED 0.27
Compound (SMILES): CN(C)c1ccc(/C=N/n2ncc3ccccc32)cc1
InChIKey: UNZHITZXBPGMBR-GZTJUZNOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.33, ALogP 2.98, HBA 4, HBD 0, PSA 33.42, QED 0.68
Compound (SMILES): CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1/N=C/N(C)C
InChIKey: DOKHPKPKRPPPSC-GIJQJNRQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.79, ALogP 3.53, HBA 4, HBD 0, PSA 58.45, QED 0.49
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: HERSWIOECWDNDF-RQZCQDPDSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5346 nM (pChEMBL 5.269999980926514)
Descriptors: MW 356.36, ALogP 3.38, HBA 7, HBD 1, PSA 110.63, QED 0.43
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2cccc(O)c2)cc1
InChIKey: BAOHRPVXMAWUPP-MDZDMXLPSA-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 269.3, ALogP 3.21, HBA 4, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): COc1ccc(NCC(=O)N/N=C/c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIKey: JHQHGRRRSWDLDT-WYMPLXKRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.89, ALogP 3.46, HBA 6, HBD 2, PSA 80.54, QED 0.44
Compound (SMILES): COc1cccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)c1O
InChIKey: ANFFIQNEFKVPRN-LPYMAVHISA-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 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 450.46, ALogP 3.28, HBA 11, HBD 3, PSA 150.93, QED 0.26
Compound (SMILES): Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)c(O)c1O
InChIKey: QGDHKQMZPUEQRB-DEDYPNTBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.4, ALogP 2.77, HBA 5, HBD 4, PSA 85.08, QED 0.24
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(Nc2cccc(C)c2)s1
InChIKey: FVGULVKGMJHAMD-ZOWTWTJOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.45, ALogP 4.06, HBA 8, HBD 3, PSA 105.68, QED 0.32
Compound (SMILES): COc1ccccc1/C=C/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1.Cl
InChIKey: WZUGTWGAZNQIBR-PQSVMORGSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.9, ALogP 4.17, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): C/C(=N\OC(=O)NC1CCCCC1)c1sc(-c2ccccc2)nc1C
InChIKey: PRAAACRCFKRFIE-HYARGMPZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.48, ALogP 4.9, HBA 5, HBD 1, PSA 63.58, QED 0.48
Compound (SMILES): COCC/N=c1\scc(-c2cc(OC)ccc2OC)n1/N=C/c1c[nH]c2ccccc12
InChIKey: HJTRYLBBSBWKDJ-MQAMMFKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 = 3856 nM (pChEMBL 5.409999847412109)
Descriptors: MW 436.54, ALogP 4.14, HBA 7, HBD 1, PSA 73.13, QED 0.33
Compound (SMILES): C(=N/Nc1ccccn1)\c1ccc(N2CCOCC2)cc1
InChIKey: LMSMWGSECLCPJM-QGOAFFKASA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.35, ALogP 2.36, HBA 5, HBD 1, PSA 49.75, QED 0.69
Compound (SMILES): CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccco4)sc3nc2=O)cc1
InChIKey: KQJRAZHVTXZWNK-ATVHPVEESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.44, ALogP 2.03, HBA 8, HBD 0, PSA 86.7, QED 0.5
Compound (SMILES): CC1CCCC(/C=N/c2ccc(O)cc2)=C1O
InChIKey: JAUOQDBSYZYNSH-OQLLNIDSSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.29, ALogP 3.73, HBA 3, HBD 2, PSA 52.82, QED 0.76
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)C1c2ccccc2Oc2ccccc21
InChIKey: MOSKSLWSEYIEBF-WSDLNYQXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.37, ALogP 3.49, HBA 5, HBD 3, PSA 91.15, QED 0.38
Compound (SMILES): C/C(=N\OC(=O)NC(C)C)c1sc(-c2ccc(Cl)cc2)nc1C
InChIKey: MAAFYYHIGLBPFM-RGVLZGJSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.86, ALogP 4.63, HBA 5, HBD 1, PSA 63.58, QED 0.5
Compound (SMILES): CC(C)CC(=O)O/N=C1\C(=O)N(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc21
InChIKey: IOYFMRKLUNOGKT-QOCHGBHMSA-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 415.83, ALogP 4.09, HBA 6, HBD 0, PSA 102.11, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cn1
InChIKey: DIANRYURWBFZAI-RGVLZGJSSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 3.01, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(/C=N\Nc2nccs2)ccc1O
InChIKey: YVFBHCHPXSDCKT-SDQBBNPISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.27, ALogP 2.2, HBA 7, HBD 2, PSA 100.65, QED 0.5
Compound (SMILES): Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(N)=O)cc1
InChIKey: LCADLHMANRRQQG-ZPHPHTNESA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.31, ALogP 2.78, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): Cc1cc(O)nc(N=N/C(=N/Nc2ccccc2C)c2ccccc2)n1
InChIKey: YDMKVEVQVPPGCE-PCIKRKQGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.39, ALogP 4.36, HBA 6, HBD 2, PSA 95.12, QED 0.32
Compound (SMILES): Cn1c(SCC(=O)N/N=C/C=C/c2ccco2)nc2ccccc21
InChIKey: IHJRLNBTPLXJDI-SRFURKKRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.41, ALogP 3.07, HBA 6, HBD 1, PSA 72.42, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)c(C)c1
InChIKey: BBRMKSTVHDPHOJ-SFQUDFHCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.8, ALogP 3, HBA 3, HBD 0, PSA 63.57, QED 0.79
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1cccnc1)=C\c1ccccc1
InChIKey: IPIWDNFQVKTCOF-MINACNRQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 321.41, ALogP 3.57, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/Nc2ncc(Br)cn2)c(O)c1
InChIKey: QXJFPQOMUJKGCR-SYZQJQIISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.12, ALogP 2.1, HBA 6, HBD 3, PSA 90.63, QED 0.6
Compound (SMILES): CCOc1ccc2nc(/N=C/c3c(C)nn(-c4ccccc4)c3O)sc2c1
InChIKey: LCOYBLLCLBQWSQ-CIAFOILYSA-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 378.46, ALogP 4.65, HBA 7, HBD 1, PSA 72.53, QED 0.51
Compound (SMILES): C/C(=N\C1CCCCC1)C1=C(O)c2ccccc2C1=O
InChIKey: BUHPYKNWOVNUMS-WOJGMQOQSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.34, ALogP 3.95, HBA 3, HBD 1, PSA 49.66, QED 0.83
Compound (SMILES): CC(C)n1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3ccccc3cc21
InChIKey: WGYLGRKNLKPQND-FCDQGJHFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.38, ALogP 3.04, HBA 6, HBD 0, PSA 92.77, QED 0.51
Compound (SMILES): Clc1ccc(/C=N/Nc2ncnc3ccccc23)cc1Cl
InChIKey: QBSKJAJKLCDFAG-DNTJNYDQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 317.18, ALogP 4.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(/C=N\Nc2nc(-c3ccccc3)cs2)ccc1O
InChIKey: NJULNNGLUDWOBK-MFOYZWKCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.36, ALogP 3.87, HBA 7, HBD 2, PSA 100.65, QED 0.42
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/C=C\c1ccco1
InChIKey: UOBUXBNSIUGAKV-DJRRYUBWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.55, ALogP 4.33, HBA 8, HBD 1, PSA 80.38, QED 0.32