lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cccs1
InChIKey: OVLLUMPISPDZOY-LICLKQGHSA-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 311.37, ALogP 3.48, HBA 5, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): Sc1nncn1/N=C/c1cccc(Oc2ccccc2)c1
InChIKey: FZLOFGGQWPILIQ-LICLKQGHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.36, ALogP 3.24, HBA 6, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): CC(/C=C/c1cccc([N+](=O)[O-])c1)=N/NC(=O)c1cccnc1
InChIKey: IGPPGDZUXAZAEQ-COKRBVQGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.31, ALogP 2.81, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccccc1C(F)(F)F)c1ccc2[nH]cnc2c1
InChIKey: SPRHSYINNXTBMX-GZIVZEMBSA-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 332.29, ALogP 3.35, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): Cn1/c(=N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)sc2ccccc21
InChIKey: BLVPLXPXPUPYEO-JTWUEKBUSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.8, ALogP 3.74, HBA 6, HBD 0, PSA 72.79, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccoc2C)cc(OC)c1O
InChIKey: YVABMRGONYJDHK-LZYBPNLTSA-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 304.3, ALogP 2.07, HBA 6, HBD 2, PSA 93.29, QED 0.65
Compound (SMILES): C=CC/N=C1\SCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIKey: UGQLSVQUMXLDJI-YPKPFQOOSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 310.4, ALogP 1.8, HBA 5, HBD 0, PSA 66.81, QED 0.8
Compound (SMILES): COc1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)cc1Br
InChIKey: QZKBYCJJLJMWKC-KGENOOAVSA-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.31, ALogP 3.62, HBA 5, HBD 0, PSA 37.3, QED 0.71
Compound (SMILES): C(=N/N(c1ccccc1)c1ccccc1)\c1ccc2c(c1)OCO2
InChIKey: AAYWZUWKFAOYGC-KGENOOAVSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.36, ALogP 4.59, HBA 4, HBD 0, PSA 34.06, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)C/C(C)=N/NC(=O)COc2ccc(Br)cc2)cc1
InChIKey: IIQLVMNCINSNQA-OEAKJJBVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.32, ALogP 3.04, HBA 5, HBD 2, PSA 89.02, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OCC[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1
InChIKey: LBPMWOZQACCHKI-WRVUOXIKSA-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 634.73, ALogP 4.71, HBA 10, HBD 0, PSA 130.03, QED 0.09
Compound (SMILES): COc1ccc(/C(C)=N/OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIKey: LXSCYQOYFQPALJ-GIQOEUNPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.39, ALogP 3.8, HBA 6, HBD 2, PSA 103.52, QED 0.3
Compound (SMILES): COc1ccc(/C(C)=N/OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIKey: YTQJQMDUOCLHHT-PXLXIMEGSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.48, ALogP 3.86, HBA 4, HBD 0, PSA 51.13, QED 0.59
Compound (SMILES): COc1ccc(N/N=C(/C#N)S(=O)(=O)c2nsc(C)c2C#N)cc1
InChIKey: ZACZWHZUNJGHST-AQTBWJFISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.41, ALogP 2.05, HBA 9, HBD 1, PSA 128.23, QED 0.5
Compound (SMILES): O=C(CSCc1ccccc1Br)N/N=C/c1ccc2c(c1)OCO2
InChIKey: VWZDXBGOUNUKKC-UFWORHAWSA-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 407.29, ALogP 3.56, HBA 5, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)C(=O)NCC(C)C
InChIKey: BSSMERCKYKXASJ-SRZZPIQSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.85, ALogP 2.24, HBA 4, HBD 3, PSA 99.66, QED 0.41
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1
InChIKey: ZTXLWVUHTOFEPF-DEDYPNTBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.44, ALogP 3.1, HBA 3, HBD 2, PSA 70.56, QED 0.48
Compound (SMILES): O=C(N/N=C/c1[nH]c2ccccc2c1Cl)c1cccc(Br)c1
InChIKey: UZJXJDRUPQKGST-DJKKODMXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.64, ALogP 4.35, HBA 2, HBD 2, PSA 57.25, QED 0.52
Compound (SMILES): CCCn1/c(=N/C(=O)c2c(-c3c(F)cccc3Cl)noc2C)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: JSGRNWDTCALEMQ-WGPBWIAQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 563.97, ALogP 4.73, HBA 9, HBD 0, PSA 121.06, QED 0.22
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)s1
InChIKey: QLQJEQQGJVMCFN-AWQFTUOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 440.51, ALogP 2.66, HBA 11, HBD 2, PSA 137.11, QED 0.25
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(COCC(F)(F)C(F)F)cc1
InChIKey: OFPGDZWIOXSLTJ-KTZMUZOWSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9059 nM (pChEMBL 5.039999961853027)
Descriptors: MW 412.34, ALogP 3.6, HBA 5, HBD 1, PSA 69.15, QED 0.41
Compound (SMILES): Cc1c(/N=C/c2ccc(Cl)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: RXDIGTFKVBTHBJ-VCHYOVAHSA-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 315.76, ALogP 3.48, HBA 5, HBD 0, PSA 52.43, QED 0.69
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: RTYSIEMHWCNVQI-XNTDXEJSSA-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 286.29, ALogP 1.63, HBA 5, HBD 1, PSA 89.53, QED 0.51
Compound (SMILES): CCCCCC(=O)N/N=C(\C)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: FHQFXQSDZOQZRG-KGENOOAVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.41, ALogP 3.95, HBA 4, HBD 2, PSA 83.7, QED 0.43
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/C3CCCCC3)cc2)n1
InChIKey: PQLDTGFIZFHDBI-LPYMAVHISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.53, ALogP 4.68, HBA 5, HBD 1, PSA 67.24, QED 0.34
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc3c(c2)OCCO3)ccc1Cl
InChIKey: YRBRYHZSBAQCLX-GIJQJNRQSA-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 332.74, ALogP 3.26, HBA 5, HBD 2, PSA 80.15, QED 0.66
Compound (SMILES): Cn1cc(/C=N\NC(=O)C2COc3ccccc3O2)c2ccccc21
InChIKey: FCCDLHINYXHQMR-JMIUGGIZSA-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 335.36, ALogP 2.47, HBA 5, HBD 1, PSA 64.85, QED 0.59
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIKey: DCEPGOMSVRCAGY-LGJNPRDNSA-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 429.86, ALogP 5.05, HBA 5, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2ncc(Br)cn2)c1
InChIKey: HFMYHLTVTKOSOW-PJQLUOCWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.12, ALogP 2.59, HBA 6, HBD 1, PSA 93.31, QED 0.53
Compound (SMILES): CCC(=O)N/N=C(\C)CC(=O)Nc1ccccc1-c1ccccc1
InChIKey: OLJLGPQUEITTAH-KGENOOAVSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.4, ALogP 3.58, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)o1
InChIKey: WTHMGDOMJYNSBG-RIYZIHGNSA-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 273.25, ALogP 2.26, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(O)cc2)N1/N=C/c1ccc(O)cc1
InChIKey: YTXHYKSCSIKERP-LPYMAVHISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.39, ALogP 3.7, HBA 5, HBD 3, PSA 85.16, QED 0.62
Compound (SMILES): CC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: UPENVYVGYCEWNG-XTCLZLMSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.87, ALogP 5.54, HBA 2, HBD 1, PSA 61.77, QED 0.58
Compound (SMILES): Cc1nn(-c2ccccc2)c(/N=C/c2ccc(O)cc2)c1-c1ccccc1
InChIKey: RXVFWGSBVGEYKM-LFVJCYFKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.43, ALogP 5.3, HBA 4, HBD 1, PSA 50.41, QED 0.51
Compound (SMILES): CCn1c2ccccc2c2cc(/N=C3/SC(CC(=O)Nc4ccccc4OC)C(=O)N3C)ccc21
InChIKey: OUEYMVMJDVMZAW-BYYHNAKLSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.6, ALogP 5.41, HBA 6, HBD 1, PSA 75.93, QED 0.4
Compound (SMILES): CO/N=C/C=C1/N(C)c2ccccc2C1(C)C
InChIKey: NIHODXQKPNJYLZ-XHWVFBAXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 230.31, ALogP 2.93, HBA 3, HBD 0, PSA 24.83, QED 0.58
Compound (SMILES): Fc1ccc(COc2ccc(/C=N/n3cnnc3)cc2)cc1
InChIKey: VKTRVJYBVLTUAG-AWQFTUOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.31, ALogP 2.88, HBA 5, HBD 0, PSA 52.3, QED 0.68
Compound (SMILES): CCC/C=N/NC(=O)c1ccc(F)cc1
InChIKey: YABOVVOBAMMJOK-MDWZMJQESA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 208.24, ALogP 2.34, HBA 2, HBD 1, PSA 41.46, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OC)cc2[N+](=O)[O-])cc1
InChIKey: RVGDGOMVFQFGEW-ZVHZXABRSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.42, ALogP 3.6, HBA 8, HBD 1, PSA 129.36, QED 0.18
Compound (SMILES): Cc1ccccc1C(=O)N/N=C1\SCC(=O)N1Cc1ccco1
InChIKey: UQIJVQSEXZQNJW-VLGSPTGOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.38, ALogP 2.36, HBA 5, HBD 1, PSA 74.91, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/O)ccc1SCc1ccccc1
InChIKey: CETBIGPNTSZNJQ-OQLLNIDSSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.33, ALogP 3.7, HBA 5, HBD 1, PSA 75.73, QED 0.3
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: JDFPPCPUGVCTHR-IRMYMQKMSA-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 350.42, ALogP 2.03, HBA 4, HBD 2, PSA 73.8, QED 0.46
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccccc2C(=O)O)=C(O)C1
InChIKey: WPZCGMKGSSIRDU-RQZCQDPDSA-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 287.31, ALogP 3.29, HBA 4, HBD 2, PSA 86.96, QED 0.84
Compound (SMILES): CCOc1cc(/C=N/O)cc(Br)c1OC
InChIKey: SSOXZKVJUYDXND-WUXMJOGZSA-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 274.11, ALogP 2.66, HBA 4, HBD 1, PSA 51.05, QED 0.52
Compound (SMILES): CCOC(=O)c1ccccc1N/C=C1\CCCC1=O
InChIKey: XWCDWPHWMXVTEL-ZHACJKMWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.3, ALogP 2.91, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(N/N=C/c2ccccn2)cc1.O=S(=O)(O)O
InChIKey: VNMQWOVGNBKUQU-GIXCQGAQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.38, ALogP 2.69, HBA 6, HBD 2, PSA 91.63, QED 0.53
Compound (SMILES): COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc(C)o2)c1C#N
InChIKey: RAWPOXIPNNLXJD-IFRROFPPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.25, ALogP 2.6, HBA 7, HBD 1, PSA 109.74, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)O/N=C/c2c(N3CCOCC3)n(C)c3ccccc23)c1
InChIKey: UPKNMIKLTDWZAX-HZHRSRAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.44, ALogP 3.51, HBA 6, HBD 0, PSA 56.06, QED 0.4
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12
InChIKey: WCLLFLOGMULJSH-BRJLIKDPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.45, ALogP 2.83, HBA 7, HBD 2, PSA 111.08, QED 0.51
Compound (SMILES): C(=N/n1cnnc1)\c1nc2ccccc2[nH]1
InChIKey: UNIWRTPPHYVIFV-WLRTZDKTSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 212.22, ALogP 1.04, HBA 5, HBD 1, PSA 71.75, QED 0.64
Compound (SMILES): O=C(CCC(=O)Nc1cccc(Cl)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: UOAYGRKFEABSAL-VXLYETTFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.78, ALogP 2.82, HBA 6, HBD 3, PSA 133.93, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)cc1
InChIKey: FOPWLTXRPLTGAU-YSURURNPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.36, ALogP 3.88, HBA 4, HBD 1, PSA 59.92, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1ccc(NC(=O)c2ccncc2)cc1
InChIKey: DZPXDYQJSRSRLF-WYMPLXKRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.87, ALogP 3.18, HBA 6, HBD 2, PSA 101.27, QED 0.5
Compound (SMILES): CSc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1
InChIKey: FEUJFHLHUSWSKD-XDJHFCHBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.45, ALogP 3.56, HBA 4, HBD 0, PSA 18.84, QED 0.64
Compound (SMILES): CCOC1OC(O)=C(Cl)/C1=N\c1ccccc1C
InChIKey: IUBJIEILKOGSHV-RVDMUPIBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.71, ALogP 3.43, HBA 4, HBD 1, PSA 51.05, QED 0.91
Compound (SMILES): O=C(N/N=C/c1cccs1)C(=O)Nc1cccc(Cl)c1
InChIKey: YCVAGDYKBFFBHR-OVCLIPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.76, ALogP 2.49, HBA 4, HBD 2, PSA 70.56, QED 0.52
Compound (SMILES): Cc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1
InChIKey: YXZQFVGYUCERHF-XDJHFCHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.39, ALogP 3.15, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIKey: HTHQMBZQXUCNSA-BSYVCWPDSA-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 470.52, ALogP 2.85, HBA 8, HBD 1, PSA 114.73, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccc2nccnc2c1)c1ccccc1O
InChIKey: RKMKGEXXUVVZBP-VXLYETTFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.3, ALogP 2.1, HBA 5, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): COc1nc(N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc(N2CCOCC2)n1
InChIKey: AAMYPSGMIHVGNJ-UDWIEESQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3350.96 nM (pChEMBL 5.46999979019165)
Descriptors: MW 425.41, ALogP 2.33, HBA 11, HBD 1, PSA 141.04, QED 0.34
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2(C)CC2(Br)Br)cc1
InChIKey: VLPHOGVNKLAASS-FRKPEAEDSA-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 374.08, ALogP 3.34, HBA 2, HBD 1, PSA 41.46, QED 0.49
Compound (SMILES): O=S(=O)(CCc1ccccc1)/N=C/c1cccs1
InChIKey: MATYVFNCSUKKKF-SDNWHVSQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.39, ALogP 2.74, HBA 3, HBD 0, PSA 46.5, QED 0.79
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: GFFITMCXNVXICV-VCHYOVAHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.3, ALogP 3.31, HBA 5, HBD 2, PSA 96.21, QED 0.44
Compound (SMILES): CC(=O)/C(=N/Nc1ccccc1C)N1CCOCC1.Cl
InChIKey: VCEIXQWWDCGGSL-ULQCMBKMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.32, ALogP 1.64, HBA 4, HBD 1, PSA 53.93, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)c2c(n1C)CCC/C2=N\O
InChIKey: PGEAWYODMNZPGJ-NTEUORMPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 250.3, ALogP 2.02, HBA 5, HBD 1, PSA 63.82, QED 0.5
Compound (SMILES): CC/C(=N\CCN1CCNCC1)C1=C(O)CC(C)(C)CC1=O
InChIKey: XYLKYSCKKQQDQA-CPNJWEJPSA-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 307.44, ALogP 1.94, HBA 5, HBD 2, PSA 64.93, QED 0.76
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: JQQLCKJYGSZBKT-LFVJCYFKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.55, ALogP 4.09, HBA 7, HBD 2, PSA 85.33, QED 0.48
Compound (SMILES): CCOc1ccc(N/C=C/C(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIKey: JYGYYQOWHSNLBM-ZHACJKMWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.35, ALogP 4.11, HBA 5, HBD 1, PSA 81.47, QED 0.36
Compound (SMILES): CN(C)CCC/N=C/c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O
InChIKey: GOGBKZVAGVSMLM-HZHRSRAPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.53, ALogP 4.23, HBA 7, HBD 1, PSA 66.54, QED 0.37
Compound (SMILES): CCc1ccc(/C=N/NC(=O)Cc2cccn2C)cc1
InChIKey: YBOPJFYZJACRPD-SFQUDFHCSA-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 = 13446 nM (pChEMBL 4.869999885559082)
Descriptors: MW 269.35, ALogP 2.28, HBA 3, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): Cc1cccc(COc2ccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3COc3ccc(F)cc3)cc2)c1
InChIKey: SOLWWSVYXLDYHK-AMVVHIIESA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 542.53, ALogP 3.6, HBA 11, HBD 2, PSA 155.57, QED 0.2
Compound (SMILES): CCOc1ccc(C/C(=N/CCc2ccccc2)C2=C(O)CC(C)(C)CC2=O)cc1OCC
InChIKey: PYXASOVNELSQPI-IADYIPOJSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 2838 nM (pChEMBL 5.550000190734863)
Descriptors: MW 449.59, ALogP 5.91, HBA 5, HBD 1, PSA 68.12, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
InChIKey: GKQPCPXONLDCMU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.55, ALogP 4.4, HBA 7, HBD 1, PSA 90.93, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(Cl)cc2)cc1
InChIKey: LBZNLVBJDKUXEH-VCHYOVAHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.84, ALogP 2.08, HBA 4, HBD 2, PSA 87.63, QED 0.61
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1cccc(Br)c1
InChIKey: ACUOUZFYXZRSIC-WOJGMQOQSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 354.32, ALogP 3.97, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): C=CCc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2OCC)c(OC)c1
InChIKey: IKRVHLFAAZPPPA-CVKSISIWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.49, ALogP 3.75, HBA 8, HBD 0, PSA 79.99, QED 0.25
Compound (SMILES): CC/C(=N\NC(=O)c1cc(C2CC2)[nH]n1)c1ccccc1
InChIKey: LHTXTBHARWTTLH-GHRIWEEISA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.35, ALogP 2.83, HBA 3, HBD 2, PSA 70.14, QED 0.65
Compound (SMILES): O=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIKey: BPIOJCNNAOQBHP-PXNMLYILSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.77, ALogP 2.38, HBA 5, HBD 1, PSA 76.99, QED 0.69
Compound (SMILES): C/C(=N/NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1O
InChIKey: KDRIBRBDAUHPFM-QJOMJCCJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.49, ALogP 3.13, HBA 5, HBD 2, PSA 99.07, QED 0.45
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)/C=C\c2ccccc2)c1O
InChIKey: VQRRSATXHPCJII-DLNWUCCESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.38, ALogP 1.68, HBA 5, HBD 3, PSA 100.02, QED 0.4
Compound (SMILES): CCOc1ccc(/C=N/Nc2ccccn2)cc1
InChIKey: COMNRDWXQPLTHT-LFIBNONCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.29, ALogP 2.93, HBA 4, HBD 1, PSA 46.51, QED 0.65
Compound (SMILES): CCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: XSKYLZQRYUCTJO-SZXQPVLSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 441.45, ALogP 2.71, HBA 8, HBD 0, PSA 110.98, QED 0.45
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1N1CCCC1
InChIKey: OBRPTBMTKGIPQL-RGVLZGJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.23, ALogP 5.05, HBA 3, HBD 1, PSA 35.83, QED 0.8
Compound (SMILES): Cn1ncc(C#N)c1/N=C/N1CCCCCC1
InChIKey: NVHDCXFLWGLHSN-GXDHUFHOSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 231.3, ALogP 1.83, HBA 4, HBD 0, PSA 57.21, QED 0.58
Compound (SMILES): O/N=C1\CC(O)Cc2nonc21
InChIKey: PABXNIVMTDYVDL-QPJJXVBHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 169.14, ALogP -0.45, HBA 6, HBD 2, PSA 91.74, QED 0.41
Compound (SMILES): COc1ccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)cc1
InChIKey: FWXICXLDOZJLNX-WGOQTCKBSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.47, ALogP 3.89, HBA 6, HBD 1, PSA 77.74, QED 0.35
Compound (SMILES): CC(C)c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: FFFYLIDSAKFNSD-XQNSMLJCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.52, ALogP 2.72, HBA 8, HBD 1, PSA 75.11, QED 0.58
Compound (SMILES): C(=N/c1nc2ccccc2n1Cc1ccccc1)\c1cccs1
InChIKey: WVBRUUFGHJMSLF-DEDYPNTBSA-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 317.42, ALogP 4.9, HBA 4, HBD 0, PSA 30.18, QED 0.49
Compound (SMILES): CCOc1ccc(N2CC(C(=O)N/N=C/c3sccc3C)CC2=O)cc1
InChIKey: HYMJDFHNDNPPAK-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.46, ALogP 2.96, HBA 5, HBD 1, PSA 71, QED 0.63