lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)O
InChIKey: PAHROBRUUHXZQS-DNYAEFPPSA-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 496.49, ALogP 5.25, HBA 6, HBD 1, PSA 88.43, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(SC/C(O)=C(/C#N)C(C)=N)nc2c1
InChIKey: QLGZTHMSMCIUET-HHFDYIAXSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.36, ALogP 3.04, HBA 6, HBD 3, PSA 105.78, QED 0.34
Compound (SMILES): O=C(CC1S/C(=N\S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1
InChIKey: RCPVSLMJYLZQQW-RWEWTDSWSA-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 483.55, ALogP 4.05, HBA 5, HBD 1, PSA 95.91, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2(O)c3ccccc3-c3ccccc32)cc1
InChIKey: NOQPGVNGJUHAKB-OEAKJJBVSA-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 358.4, ALogP 3.06, HBA 4, HBD 2, PSA 70.92, QED 0.56
Compound (SMILES): Cn1c(=S)n(/N=C/c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: NTTJMJLPFNIAMA-RQZCQDPDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.37, ALogP 3.32, HBA 6, HBD 0, PSA 40.68, QED 0.54
Compound (SMILES): CN(C)/C=C(\C=N\OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FXJMTWDBKRIUPT-KTNWWYKBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.18, ALogP 5.89, HBA 4, HBD 1, PSA 53.93, QED 0.32
Compound (SMILES): CCOc1ccccc1/C=c1\sc2ncnn2c1=O
InChIKey: HUHWDCYINUZOJZ-XFFZJAGNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.32, ALogP 1.1, HBA 6, HBD 0, PSA 56.49, QED 0.72
Compound (SMILES): O=C(N/N=C/c1ccccc1OCc1ccccc1)c1cccs1
InChIKey: MTVQBEPICZQNNY-DEDYPNTBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.42, ALogP 4.09, HBA 4, HBD 1, PSA 50.69, QED 0.54
Compound (SMILES): CCOC(=O)C(CC)/C(C)=N\NC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: YOGLKTXGYICQNZ-JJFYIABZSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 416.31, ALogP 3.79, HBA 5, HBD 2, PSA 96.86, QED 0.36
Compound (SMILES): CC/N=C1\S/C(=C\c2sccc2C)C(=O)N1CC
InChIKey: CVEYKPVCEMYTOR-GSDNHOAWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.42, ALogP 3.37, HBA 4, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): C/C(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=N\O
InChIKey: QTDZSUZTZNHIEH-VXLYETTFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.77, ALogP 5.44, HBA 4, HBD 1, PSA 58.87, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)CCc2ccccc2)ccc1O
InChIKey: OWCTYKZHWXUBEE-LDADJPATSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.34, ALogP 2.48, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): Fc1ccc(CO/N=C2\CCCc3nonc32)cc1
InChIKey: CDWIRMXWQBGHDX-RVDMUPIBSA-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 261.26, ALogP 2.47, HBA 5, HBD 0, PSA 60.51, QED 0.8
Compound (SMILES): CC1=NC2(O)c3ccccc3C(=O)C2(O)/C1=C(\O)OCC(C)C
InChIKey: MNPKKIGNLYKCEL-FYWRMAATSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.34, ALogP 1.68, HBA 6, HBD 3, PSA 99.35, QED 0.74
Compound (SMILES): C(=N/n1c2ccccc2c2ccccc21)\c1ccccc1
InChIKey: NQAWGLIDDGDWFD-XSFVSMFZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 270.33, ALogP 4.68, HBA 2, HBD 0, PSA 17.29, QED 0.47
Compound (SMILES): O=C(O)c1ccc(N/N=C2/CCCc3ccccc32)cc1.O=S(=O)(O)O
InChIKey: QSCLHTHYNGGLBH-JWJVXZKMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 3.54, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(C2NC(=S)N=C(C)/C2=C(/O)OC)o1
InChIKey: HHOWOZRHIWZSDS-OBGWFSINSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 386.43, ALogP 3.54, HBA 6, HBD 2, PSA 93.29, QED 0.47
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccccc2)cc1
InChIKey: RGULDAYTKBWPKZ-KGENOOAVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.46, ALogP 2.93, HBA 5, HBD 1, PSA 91.98, QED 0.49
Compound (SMILES): Cc1ccc(/C=N\NC(=O)Cc2cccn2C)o1
InChIKey: YGSMHMFYLQNKQL-ZROIWOOFSA-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 245.28, ALogP 1.62, HBA 4, HBD 1, PSA 59.53, QED 0.66
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(C)cc1
InChIKey: MHWBEAKNLVAWFJ-UFFVCSGVSA-N
Target: NACHT, LRR and PYD domains-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C000
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP1 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2071, AID2092]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 3.06, HBA 6, HBD 0, PSA 61.53, QED 0.65
Compound (SMILES): N#Cc1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1
InChIKey: ALQADCUALFXDCR-MFKUBSTISA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 408.42, ALogP 4.77, HBA 7, HBD 1, PSA 109.14, QED 0.28
Compound (SMILES): Cc1ccc2nc(C(Cl)(Cl)Cl)nc(N/N=C/c3cccc([N+](=O)[O-])c3)c2c1
InChIKey: MRHJELMQAQKKDF-ZVBGSRNCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.68, ALogP 5.12, HBA 6, HBD 1, PSA 93.31, QED 0.27
Compound (SMILES): Fc1ccc(N/N=C/c2ccncc2)c(F)c1
InChIKey: HDDPYCLFYGFXOV-LZYBPNLTSA-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 233.22, ALogP 2.81, HBA 3, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): O=C(Cn1cc(/C=N/NC(=O)c2ccccc2Br)c2ccccc21)Nc1ccc(F)cc1
InChIKey: IDHQIMWZNVIKKA-UVHMKAGCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 493.34, ALogP 4.95, HBA 4, HBD 2, PSA 75.49, QED 0.29
Compound (SMILES): C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1
InChIKey: LIOFLKKQLHODQS-GZTJUZNOSA-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 295.3, ALogP 4.18, HBA 5, HBD 1, PSA 80.67, QED 0.44
Compound (SMILES): CCC/C(C)=N/NC(=O)c1ccccc1O
InChIKey: JVNPYFYZMKEHQZ-UKTHLTGXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 220.27, ALogP 2.3, HBA 3, HBD 2, PSA 61.69, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccsc1)c1c[nH]c2ccccc12
InChIKey: CXZKLLVVWKDDEM-FRKPEAEDSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 269.33, ALogP 2.99, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccccc1Cl
InChIKey: MVDMOGDXAHTQEU-GZTJUZNOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.74, ALogP 3.03, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCOCC2)cc1
InChIKey: JTYCUTQDCSENAQ-LDADJPATSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 2.04, HBA 5, HBD 0, PSA 66.44, QED 0.64
Compound (SMILES): C/C(=N\OC(=O)c1ccc(Cl)cc1)c1sc(-c2ccccc2)nc1C
InChIKey: MMLVBVRAJQDIOM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.86, ALogP 5.35, HBA 5, HBD 0, PSA 51.55, QED 0.35
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIKey: LZUWGRSHFSSZJL-HPNDGRJYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 447.95, ALogP 5.69, HBA 7, HBD 1, PSA 72.17, QED 0.18
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)c3cncc(Br)c3)o2)cc1
InChIKey: JBZPKMIVMICUKG-FSJBWODESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 442.27, ALogP 4.04, HBA 6, HBD 1, PSA 93.79, QED 0.35
Compound (SMILES): O/N=C/c1ccnc(SCc2ccc(Cl)cc2)n1
InChIKey: REEDVDILIBSBBH-VIZOYTHASA-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 279.75, ALogP 3.23, HBA 5, HBD 1, PSA 58.37, QED 0.31
Compound (SMILES): Cc1cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIKey: ABFWCJHIHKBIMJ-MXAYSNPKSA-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 449.38, ALogP 4.69, HBA 4, HBD 2, PSA 75.49, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSc2ccccc2)cc1OC
InChIKey: ZXMIPMFEFYLFKJ-WOJGMQOQSA-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 330.41, ALogP 2.95, HBA 5, HBD 1, PSA 59.92, QED 0.48
Compound (SMILES): C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1cccs1
InChIKey: DHJLKKATMMVILO-HYARGMPZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.51, ALogP 2.6, HBA 9, HBD 1, PSA 78.77, QED 0.62
Compound (SMILES): O=C(N/N=C\C=C\c1ccc2c(c1)OCO2)C1COc2cc3ccccc3cc2O1
InChIKey: SRULHOCCOJPFSY-AWQROVDWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.41, ALogP 3.52, HBA 6, HBD 1, PSA 78.38, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccccc1C(=O)O)c1ccc(COc2cccc3cccnc23)cc1
InChIKey: SVRZMMNVGRMLOP-JFLMPSFJSA-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 425.44, ALogP 4.28, HBA 5, HBD 2, PSA 100.88, QED 0.34
Compound (SMILES): CCC/C=N/NC(=O)c1cccc(Br)c1
InChIKey: XCMPWZHRZIAYMR-NTUHNPAUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.14, ALogP 2.96, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)CC1S/C(=N/c2nccs2)N(C)C1=O
InChIKey: BDIRJRPBUDVNTP-KNTRCKAVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.46, ALogP 3.04, HBA 6, HBD 1, PSA 74.66, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc(-n2cccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: QYBBXSRIWLFPPR-XIEYBQDHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.56, ALogP 4, HBA 10, HBD 1, PSA 117.61, QED 0.31
Compound (SMILES): Fc1ccccc1COc1cccc(/C=N/n2cnnc2)c1
InChIKey: XFSVZTXZSLTXNB-AWQFTUOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.31, ALogP 2.88, HBA 5, HBD 0, PSA 52.3, QED 0.68
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1
InChIKey: RSLZYNHSQWIMIQ-LFVJCYFKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.44, ALogP 3.71, HBA 6, HBD 1, PSA 81.4, QED 0.4
Compound (SMILES): O/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: RYRUJBVKIOISNY-MKMNVTDBSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 256.09, ALogP 4.06, HBA 3, HBD 1, PSA 45.73, QED 0.5
Compound (SMILES): CCOC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2
InChIKey: KOYBEVWOGGWCMD-WYXAIAQXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.26, ALogP 2.16, HBA 5, HBD 1, PSA 69.15, QED 0.67
Compound (SMILES): Cc1ccc(/N=C2\SCCCN2C(=O)c2ccco2)cc1Cl
InChIKey: TVJYOPHOOJTYEJ-VLGSPTGOSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.83, ALogP 4.51, HBA 4, HBD 0, PSA 45.81, QED 0.81
Compound (SMILES): COC(=O)N/N=C/c1cc(C)n(-c2ccccc2)c1C
InChIKey: HOWXGBSTXKITHR-MHWRWJLKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.32, ALogP 2.78, HBA 4, HBD 1, PSA 55.62, QED 0.69
Compound (SMILES): Cc1nc(N)sc1C(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: RXUJYAQCOGRQHI-MKMNVTDBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.32, ALogP 1.71, HBA 7, HBD 2, PSA 123.51, QED 0.51
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1cccc(F)c1
InChIKey: RGERTWFWICBEPW-YDZHTSKRSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 388.87, ALogP 2.75, HBA 4, HBD 1, PSA 47.94, QED 0.61
Compound (SMILES): Cc1ccc(/C=N\NC(=O)COc2ccc(C)cc2[N+](=O)[O-])cc1
InChIKey: GGKFPPXNXRHGBI-ZDLGFXPLSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.34, ALogP 2.74, HBA 5, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1Cl
InChIKey: ISLGHJROOAYBMJ-VCHYOVAHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.75, ALogP 3.24, HBA 4, HBD 0, PSA 47.25, QED 0.68
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1
InChIKey: OFYUZPWLCXXTLS-BSYVCWPDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 412.53, ALogP 4.39, HBA 6, HBD 1, PSA 71.36, QED 0.55
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(C)cc2)nc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIKey: UDDJAFNNXRFENZ-WGOQTCKBSA-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 397.44, ALogP 5.35, HBA 6, HBD 1, PSA 93.31, QED 0.28
Compound (SMILES): O=C(O)c1cc(/C=N\O)ccc1OCc1ccccc1
InChIKey: BSLSASRXEZEIAB-SXGWCWSVSA-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 271.27, ALogP 2.77, HBA 4, HBD 2, PSA 79.12, QED 0.5
Compound (SMILES): C=CC/N=C1/CCCc2c1[nH]c1ccc(C)cc21
InChIKey: IRKTWJWJWCWLAS-ICFOKQHNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.33, ALogP 3.79, HBA 1, HBD 1, PSA 28.15, QED 0.77
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc2ncccc2c1
InChIKey: QCMDOLFGUJNNJS-LSHDLFTRSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.37, ALogP 3.12, HBA 6, HBD 0, PSA 60.89, QED 0.55
Compound (SMILES): Brc1ccc(/C=N/Nc2ccccn2)cc1
InChIKey: XQRNYCRKOMTZFY-OQLLNIDSSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 276.14, ALogP 3.29, HBA 3, HBD 1, PSA 37.28, QED 0.69
Compound (SMILES): CC(/C=N/NC(=O)c1sc(N)nc1C)=C\c1ccccc1
InChIKey: XSVXUBGVODIRSI-CCLXQDPASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.39, ALogP 2.85, HBA 5, HBD 2, PSA 80.37, QED 0.67
Compound (SMILES): COC(=O)N/N=C\c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: WBKZQBGLSLKTEC-NVNXTCNLSA-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 292.73, ALogP 2.52, HBA 5, HBD 1, PSA 68.51, QED 0.7
Compound (SMILES): CN(/N=C/C=C/c1ccccc1)C1=NS(=O)(=O)c2ccccc21
InChIKey: KHKGXAWBKTZWLA-CVUDBVLYSA-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 325.39, ALogP 2.77, HBA 4, HBD 0, PSA 62.1, QED 0.64
Compound (SMILES): CCn1cc(/C=N/NC(=O)COc2cccc3cccnc23)c2ccccc21
InChIKey: BUSDYEGZRWBEOU-ZMOGYAJESA-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 372.43, ALogP 3.74, HBA 5, HBD 1, PSA 68.51, QED 0.41
Compound (SMILES): O=C(N/N=C1\CCc2ccccc21)c1ccccc1O
InChIKey: PLTOYFFUSQVNND-SAPNQHFASA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 266.3, ALogP 2.47, HBA 3, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2ccco2)c1C#N
InChIKey: GSUNJPJMGBMCHR-QGMBQPNBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.33, ALogP 1.53, HBA 7, HBD 1, PSA 109.74, QED 0.61
Compound (SMILES): Cn1/c(=N/C(=O)CN2C(=O)C3CC=CCC3C2=O)sc2ccccc21
InChIKey: JBKZDICKNKVGEX-HNENSFHCSA-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 355.42, ALogP 1.62, HBA 5, HBD 0, PSA 71.74, QED 0.61
Compound (SMILES): CCC(/N=c1\cc(-c2ccc(OC)cc2)oc2ccc(C)cc12)C(=O)O
InChIKey: ONIINDPDHIFBGG-RELWKKBWSA-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 351.4, ALogP 4.18, HBA 4, HBD 1, PSA 72.03, QED 0.75
Compound (SMILES): CCCCC/C=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: JUZDXRLZLLZKOB-GDNBJRDFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.32, ALogP 2.82, HBA 4, HBD 1, PSA 84.6, QED 0.34
Compound (SMILES): COc1ccc(COC(=O)N/N=C(\C)CC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: WESYUHJMWAZVHB-LPYMAVHISA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 389.84, ALogP 3.98, HBA 5, HBD 2, PSA 89.02, QED 0.55
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)C(=O)N2CCCCC2)cc1)Nc1ccccc1Cl
InChIKey: BTTILUKKVUPBHS-ZVHZXABRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.9, ALogP 2.82, HBA 5, HBD 2, PSA 100.1, QED 0.41
Compound (SMILES): C/C(=N\NC(=O)c1c(-c2ccccc2Cl)noc1C)c1cccc(NC(=O)C(C)C)c1
InChIKey: QPOGYCGYTXQWMC-VULFUBBASA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 438.92, ALogP 5.05, HBA 5, HBD 2, PSA 96.59, QED 0.42
Compound (SMILES): COc1cc(/C=N/Nc2ccc(F)cc2F)cc(OC)c1OC
InChIKey: ZEHLNJXRHJCSRX-DJKKODMXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 322.31, ALogP 3.44, HBA 5, HBD 1, PSA 52.08, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)CCc2nnc(O)nc2O)ccc1O
InChIKey: HXKLAKKDUJHGNJ-VIZOYTHASA-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  32540 nM (pChEMBL 4.48799991607666)
Descriptors: MW 333.3, ALogP 0.08, HBA 9, HBD 4, PSA 150.05, QED 0.43
Compound (SMILES): Cc1ccc(N2CN=c3s/c(=C\c4cccnc4)c(=O)n3C2)cc1
InChIKey: FTAWCKWWHWODOW-SXGWCWSVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.42, ALogP 1.5, HBA 6, HBD 0, PSA 50.49, QED 0.71
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccs1
InChIKey: ITWOPFOSIWSCID-ZDLGFXPLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.87, ALogP 5.36, HBA 5, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): COCCn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: QJWPWZFUCGNAMA-OCXZGDLRSA-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 382.42, ALogP 1.57, HBA 8, HBD 2, PSA 106.3, QED 0.48
Compound (SMILES): O/N=C/c1ccccc1OCc1ccccc1F
InChIKey: NVNWFMDMGZSJLR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 245.25, ALogP 3.21, HBA 3, HBD 1, PSA 41.82, QED 0.51
Compound (SMILES): CCO/C(O)=C(/C(=O)c1ccccc1)C(=N)NC(C)C
InChIKey: WAWPFBGNLDGRIN-QINSGFPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.34, ALogP 2.65, HBA 4, HBD 3, PSA 82.41, QED 0.25
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NC(C)C)cc1OC
InChIKey: ZVFFIDHMEKYLRE-YDZHTSKRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.54, ALogP 3.76, HBA 6, HBD 2, PSA 72.7, QED 0.34
Compound (SMILES): Cc1ccc(COc2ccc(/C=N/O)cc2)cc1
InChIKey: YZTLIJZLYKZLKA-MHWRWJLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 241.29, ALogP 3.38, HBA 3, HBD 1, PSA 41.82, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)o2)cc1
InChIKey: DLNFRRJZTVZNMI-MFKUBSTISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 483.55, ALogP 3.35, HBA 7, HBD 1, PSA 118.28, QED 0.28
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2cc3ccc(OC)cc3nc2Cl)S(=O)(=O)c2ccccc2)cc1
InChIKey: VTTDUMCTNWNECM-LQKURTRISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 539.01, ALogP 4.25, HBA 7, HBD 1, PSA 110.19, QED 0.19
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(OC(F)F)cc1
InChIKey: HVIPQVMDUIGIKT-DNTJNYDQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 346.16, ALogP 4.83, HBA 4, HBD 1, PSA 46.51, QED 0.62
Compound (SMILES): COc1ccc2cc(/C(C)=N/NC(=O)C3CC3)ccc2c1
InChIKey: NNFRJVRGXZEQFJ-WOJGMQOQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.34, ALogP 3.1, HBA 3, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccc(O)cc1
InChIKey: QFPDWWKCLJEEAY-KGENOOAVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.41, ALogP 3.87, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(/C=N/c2ccccc2)c(O)c1
InChIKey: NJVXPGOKQZBFPC-QGOAFFKASA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.36, ALogP 3.99, HBA 3, HBD 1, PSA 35.83, QED 0.83
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OC(=O)c2ccccc2)[nH]n1
InChIKey: IUEHGLJVLDJRIE-LSHDLFTRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 506.15, ALogP 4.23, HBA 5, HBD 2, PSA 96.44, QED 0.23
Compound (SMILES): Cc1cccn2c(/C=N/OCc3ccc(F)cc3)c(-c3ccc(Cl)cc3)nc12
InChIKey: GPCSHVDANKFUHN-DHRITJCHSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 393.85, ALogP 5.65, HBA 4, HBD 0, PSA 38.89, QED 0.32
Compound (SMILES): Brc1ccc(-c2ccc(/C=N/Nc3nncc(-c4ccccc4)n3)o2)cc1
InChIKey: DBUQZVHPKVUDQN-WSDLNYQXSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 420.27, ALogP 5.01, HBA 6, HBD 1, PSA 76.2, QED 0.36
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC
InChIKey: SMBUQOOKORKJOJ-ZVHZXABRSA-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 = 6261.4 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.54, ALogP 0.6, HBA 8, HBD 2, PSA 135.63, QED 0.39
Compound (SMILES): COc1cccc(/C=N/c2ccccc2C(=O)Nc2nccs2)c1OC
InChIKey: JJUIOZLROZXLJG-CIAFOILYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.43, ALogP 4.16, HBA 6, HBD 1, PSA 72.81, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(/N=C/C=C(\O)c2ccc(Br)cc2)cc1
InChIKey: MNNLKMJYZKWVKZ-NQZUYODNSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.17, ALogP 4.66, HBA 4, HBD 1, PSA 75.73, QED 0.38