lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N/NC(=O)c1ccccn1)c1ccc(O)cc1
InChIKey: WQKUOSBBLVUWOD-YBEGLDIGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.28, ALogP 1.94, HBA 4, HBD 2, PSA 74.58, QED 0.65
Compound (SMILES): O=C(N/N=C(\c1ccccc1)c1cccnc1)C(O)(c1ccccc1)c1ccccc1
InChIKey: JEQAZKVGRSZTDO-ZZIIXHQDSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 407.47, ALogP 3.89, HBA 4, HBD 2, PSA 74.58, QED 0.38
Compound (SMILES): CCOc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(O)cc1
InChIKey: SCKXXMPRDJDAED-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.8, ALogP 4.09, HBA 6, HBD 2, PSA 79.87, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N/N=C/c1cc(N=Nc2ccccc2)ccc1O
InChIKey: UWKPHOGHGAFFKY-VFSVOFHZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.38, ALogP 4.67, HBA 6, HBD 2, PSA 95.64, QED 0.48
Compound (SMILES): Fc1cccc(/C=N/Nc2ccc3ccccc3n2)c1
InChIKey: OXOWRQJOJPMAHC-WOJGMQOQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.29, ALogP 3.82, HBA 3, HBD 1, PSA 37.28, QED 0.58
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cc2c(cc1Br)OCO2
InChIKey: ZOSIQSVYSJFWEA-ZBJSNUHESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.37, ALogP 4.81, HBA 7, HBD 1, PSA 86.58, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C/c1cccc(Br)c1
InChIKey: KEOSIUJMIBTZQW-UFFVCSGVSA-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 418.25, ALogP 2.1, HBA 5, HBD 2, PSA 89.02, QED 0.58
Compound (SMILES): O=c1/c(=C/c2ccco2)sc2n1CN(c1cccc(Br)c1)CN=2
InChIKey: LWZOGJIHATWXBD-ZSOIEALJSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.26, ALogP 2.15, HBA 6, HBD 0, PSA 50.74, QED 0.67
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: WMVOYUMBLZZIIS-FSJBWODESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.32, ALogP 4.3, HBA 6, HBD 2, PSA 96.59, QED 0.42
Compound (SMILES): Cc1cc(O)c(/C=N/c2ccccn2)c(=O)o1
InChIKey: QOTRSSNFSSWZCT-VGOFMYFVSA-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 230.22, ALogP 1.8, HBA 5, HBD 1, PSA 75.69, QED 0.8
Compound (SMILES): O=[N+]([O-])C/C(=N\N=C/c1oc(O)c2ccccc12)Nc1ccc(Cl)cc1
InChIKey: JOTHNPPFGOYORF-OCKHKDLRSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.77, ALogP 3.91, HBA 6, HBD 2, PSA 113.26, QED 0.3
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)c1ccncc1
InChIKey: XUHWFHUIKUQMOV-UFFVCSGVSA-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 365.22, ALogP 3.52, HBA 4, HBD 2, PSA 83.45, QED 0.63
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1c[nH]nc1-c1ccccc1
InChIKey: KESBEJWZTZVIDJ-YDZHTSKRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.85, ALogP 4.04, HBA 4, HBD 2, PSA 79.37, QED 0.5
Compound (SMILES): CCOc1cccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c1O
InChIKey: KRQZPYPURIYBQW-KAMYIIQDSA-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 340.4, ALogP 3.05, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccc(Br)o1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: UVIFERAYLTZJQN-WVVFEJFTSA-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 483.28, ALogP 3.87, HBA 6, HBD 2, PSA 126.84, QED 0.23
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1Cl)N/N=C/c1ccccc1
InChIKey: ZWKOMYUALCFNRT-XDHOZWIPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.79, ALogP 3.21, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccc2ccccc2c1)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: SVXPZUCBUPMPKL-JVWAILMASA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.47, ALogP 5.26, HBA 4, HBD 1, PSA 63.83, QED 0.35
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(O)cc3)n2)cc1
InChIKey: JHRXGZWHHGANFJ-ZMOGYAJESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.46, ALogP 3.98, HBA 10, HBD 4, PSA 129.72, QED 0.23
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: WTAQGOMWUXSCDU-XDHOZWIPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.37, ALogP 2.29, HBA 5, HBD 1, PSA 63.16, QED 0.69
Compound (SMILES): O=S(=O)(c1cccc(-c2csc(N/N=C/c3ccco3)n2)c1)N1CCOCC1
InChIKey: CPKCQDLLHVZCPI-XDHOZWIPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.5, ALogP 2.87, HBA 8, HBD 1, PSA 97.03, QED 0.49
Compound (SMILES): CCOc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)ccc1O
InChIKey: YDHDGMFTIJVYJZ-VXLYETTFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.37, ALogP 2.83, HBA 8, HBD 2, PSA 96.93, QED 0.43
Compound (SMILES): CN(C)/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SCBVCOBSFZUCNV-RQZCQDPDSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 284.29, ALogP 2.82, HBA 3, HBD 0, PSA 31.2, QED 0.62
Compound (SMILES): Cc1cs/c(=N\N=C2CCCCC2)n1Cc1ccco1
InChIKey: BUNXLLQYGTZADP-ICFOKQHNSA-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 289.4, ALogP 3.72, HBA 5, HBD 0, PSA 42.79, QED 0.79
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc(Cl)cc3)o2)ccc1Cl
InChIKey: HKWMOIVOYBWHTM-UFFVCSGVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.21, ALogP 5.4, HBA 4, HBD 2, PSA 74.83, QED 0.46
Compound (SMILES): C/C(=N\c1cc(C(=O)c2ccccc2)ccc1N)C1=C(O)CC(C)(C)CC1=O
InChIKey: SXRRFTUTJPTKON-AFUMVMLFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.46, ALogP 4.79, HBA 5, HBD 2, PSA 92.75, QED 0.46
Compound (SMILES): Fc1ccc(N/N=C/c2cccnc2)c(F)c1
InChIKey: DIJQLFUUDNHTBF-LZYBPNLTSA-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 233.22, ALogP 2.81, HBA 3, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1c[nH]c2ccccc12
InChIKey: QJXZWTJGKKYBCR-SSDVNMTOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.59, ALogP 4.55, HBA 7, HBD 2, PSA 83.03, QED 0.24
Compound (SMILES): COc1ccc(C2=C(SC)C/C2=N\C(C)(C)C)cc1
InChIKey: VAFXEDSHHMPNAU-GHRIWEEISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.42, ALogP 4.41, HBA 3, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)O/N=C2\CC3CCC2(C)C3(C)C)cc1
InChIKey: NXAITCVPAUWQJG-XDJHFCHBSA-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 285.39, ALogP 4.35, HBA 3, HBD 0, PSA 38.66, QED 0.6
Compound (SMILES): O=c1c2ccccc2ncn1/N=C/c1ccccc1
InChIKey: GPQDPPIXNLRXPD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.27, ALogP 2.28, HBA 4, HBD 0, PSA 47.25, QED 0.65
Compound (SMILES): Oc1ccc(/C=N/NC2=NCCCCC2)c(O)c1
InChIKey: RQPWSMAAULZNTD-OQLLNIDSSA-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  43160 nM (pChEMBL 4.364999771118164)
Descriptors: MW 247.3, ALogP 1.99, HBA 5, HBD 3, PSA 77.21, QED 0.55
Compound (SMILES): Cl.c1ccc(CC/N=C2\CCCc3c2[nH]c2ccccc32)cc1
InChIKey: GLUVPTNGNJUQRU-UXJRWBAGSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 106.25 nM (pChEMBL 6.96999979019165)
Descriptors: MW 288.39, ALogP 4.54, HBA 1, HBD 1, PSA 28.15, QED 0.73
Compound (SMILES): CC(C)(C)c1csc(N/N=C/c2cccnc2)n1
InChIKey: ANLNHRCBFMOQRX-OVCLIPMQSA-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 260.37, ALogP 3.28, HBA 5, HBD 1, PSA 50.17, QED 0.68
Compound (SMILES): Cc1ccc(-c2[nH]ncc2/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: JDWQBGJYOHYBSR-LQKURTRISA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 435.49, ALogP 4.56, HBA 6, HBD 1, PSA 85.16, QED 0.4
Compound (SMILES): Cn1cccc1-c1cc(C(=O)N/N=C/C=C/c2ccccc2)[nH]n1
InChIKey: GERRQXCIZOVTMW-QJEBJFPOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP 2.84, HBA 4, HBD 2, PSA 75.07, QED 0.56
Compound (SMILES): CCN(CC)C(=O)COc1ccc(/C(C)=N/Nc2ncc(Cl)cc2Cl)cc1
InChIKey: DMSUKHLJRGGWCB-YDZHTSKRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.32, ALogP 4.47, HBA 5, HBD 1, PSA 66.82, QED 0.52
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2c(C)nc3ccc(Br)cn23)c1O
InChIKey: FDNICFQJVPCJJP-UFWORHAWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 403.24, ALogP 2.88, HBA 6, HBD 2, PSA 88.22, QED 0.52
Compound (SMILES): COc1cc(N/N=C(\C)c2ccc(O)c(C)c2)nc(-c2ccccc2)n1
InChIKey: CXXHZORKUDMCCW-OEAKJJBVSA-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 348.41, ALogP 4, HBA 6, HBD 2, PSA 79.63, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIKey: UTPXOKOZPNPAIP-UVHMKAGCSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 12205 nM (pChEMBL 4.909999847412109)
Descriptors: MW 484.33, ALogP 4.05, HBA 4, HBD 2, PSA 79.79, QED 0.37
Compound (SMILES): Cn1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)ccc1=O
InChIKey: ZOLLBPSTQVLDTB-VXLYETTFSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 321.34, ALogP 2.01, HBA 5, HBD 2, PSA 83.69, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/c3nc[nH]n3)o2)cc1Cl
InChIKey: JIAITZIAVOMCNL-FRKPEAEDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.72, ALogP 3.78, HBA 4, HBD 1, PSA 67.07, QED 0.75
Compound (SMILES): Cc1cccc(N/N=C(\C(N)=O)C2=NC(C)(C)Cc3ccccc32)c1
InChIKey: SBHSRIFPIWEMKR-MOHJPFBDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.42, ALogP 3.07, HBA 4, HBD 2, PSA 79.84, QED 0.67
Compound (SMILES): CSc1nc(/C=C2\C=Nc3ccccc32)c(O)[nH]1
InChIKey: JHFSQZFFXWWVQM-SOFGYWHQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.32, ALogP 3.09, HBA 4, HBD 2, PSA 61.27, QED 0.81
Compound (SMILES): COc1ccc(N/N=C(/Oc2ccc([N+](=O)[O-])cc2)C(C)=O)cc1
InChIKey: FXDMDBVSJALYPJ-FBMGVBCBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.31, ALogP 3, HBA 7, HBD 1, PSA 103.06, QED 0.38
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(OC)cc2)c1/C=N/O
InChIKey: SQYBJOUCZYSCCG-UDWIEESQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.43, ALogP 3.63, HBA 8, HBD 1, PSA 85.94, QED 0.3
Compound (SMILES): C/C(=N\Nc1cc(C)nc(-c2ccccc2O)n1)c1ccccc1O
InChIKey: XJVPYGXUZHQAQH-LPYMAVHISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.38, ALogP 3.7, HBA 6, HBD 3, PSA 90.63, QED 0.5
Compound (SMILES): COc1cccc(/C=N/n2c(SC)nnc2-c2ccccc2)c1OC
InChIKey: IWGNZSHYQVXZRH-XDHOZWIPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.44, ALogP 3.57, HBA 7, HBD 0, PSA 61.53, QED 0.5
Compound (SMILES): CC(=O)Nc1sc(N/N=C\c2ccc(O)cc2)nc1-c1cccs1
InChIKey: SWFVPBGTOPXYQV-MFOYZWKCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.45, ALogP 3.98, HBA 7, HBD 3, PSA 86.61, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)cc2Cl)s1
InChIKey: WUBDEBMJRSRELF-MKMNVTDBSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.15, ALogP 4.71, HBA 4, HBD 0, PSA 55.5, QED 0.47
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(C)cc1
InChIKey: RPWQOLKOIURRNH-ZVHZXABRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.44, ALogP 4.25, HBA 6, HBD 1, PSA 103.06, QED 0.33
Compound (SMILES): O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: XAMJYUMTODNNNF-QPSGOUHRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 534, ALogP 3.56, HBA 4, HBD 3, PSA 90.79, QED 0.41
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(OC(F)F)cc1
InChIKey: PCNNTIZSCNZCLK-MTDXEUNCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 501.56, ALogP 4.57, HBA 5, HBD 1, PSA 88.07, QED 0.34
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)c(C)c1
InChIKey: AHILHEZCIMYLDM-FMCGGJTJSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 392.41, ALogP 3.79, HBA 5, HBD 2, PSA 101.13, QED 0.47
Compound (SMILES): COc1cc(/C=N\NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIKey: SJMXHPPJUHWIPD-OCKHKDLRSA-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  3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 372.34, ALogP 1.19, HBA 7, HBD 3, PSA 143.16, QED 0.38
Compound (SMILES): N#Cc1c(/N=C/N2CCOCC2)sc2c1CCCCC2
InChIKey: XCFKEYDXZQLRIS-GZTJUZNOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.4, ALogP 2.88, HBA 4, HBD 0, PSA 48.62, QED 0.48
Compound (SMILES): COc1ccccc1N(/N=C1\Sc2ccccc2C1=O)C(C)=O
InChIKey: QYEYTJAHIFEBPH-ZCXUNETKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.38, ALogP 3.35, HBA 5, HBD 0, PSA 58.97, QED 0.81
Compound (SMILES): CCCCCCCCCCS(=O)(=O)N/N=C/c1ccc(O)cc1
InChIKey: UPTZHMXVDFHCMU-OBGWFSINSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.49, ALogP 3.79, HBA 4, HBD 2, PSA 78.76, QED 0.35
Compound (SMILES): O=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: DZRUYDMMWXHFCN-BHGWPJFGSA-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 501.27, ALogP 4.22, HBA 6, HBD 3, PSA 133.93, QED 0.26
Compound (SMILES): O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Br)o1
InChIKey: VXGXANYCAKQJKR-QRVIBDJDSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.28, ALogP 4.66, HBA 5, HBD 1, PSA 72.42, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1cccc(F)c1
InChIKey: INOKJENDVYITMZ-BHGWPJFGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.31, ALogP 4.87, HBA 3, HBD 1, PSA 54.6, QED 0.4
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2sc(C(N)=O)c(N)c2C1c1ccncc1
InChIKey: KEVRDIXHKNRLJS-CXUHLZMHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.4, ALogP 2.48, HBA 7, HBD 3, PSA 123.82, QED 0.74
Compound (SMILES): C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc(Cl)s1
InChIKey: WBULSBOQHVEFHS-OVCLIPMQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.76, ALogP 3.94, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)c1cc(C2CC2)nc2ccccc12)c1ccc(O)cc1O
InChIKey: JQXUPGQHWCPLBO-FSJBWODESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.4, ALogP 3.68, HBA 5, HBD 3, PSA 94.81, QED 0.49
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccc2cc(OC)ccc2c1
InChIKey: ZPNVGJSOFAGSBR-XDHOZWIPSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.44, ALogP 2.68, HBA 4, HBD 2, PSA 54.88, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccn1
InChIKey: XPODSOLYNXBUSA-RCCKNPSSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.48, ALogP 2.02, HBA 5, HBD 1, PSA 91.73, QED 0.63
Compound (SMILES): CCC/C=N/Nc1nc2ccccc2s1
InChIKey: DLHMBOYBFULFTE-XYOKQWHBSA-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 219.31, ALogP 3.49, HBA 4, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIKey: LCNXGEUSJCOHAM-WGPBWIAQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 579.97, ALogP 3.97, HBA 10, HBD 0, PSA 130.29, QED 0.21
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nnc1-c1ccc(OC)cc1
InChIKey: AEKLHLOFLZXLEF-DIULEBGUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.49, ALogP 3.47, HBA 8, HBD 1, PSA 94.54, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(/N=C/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIKey: HYPBSHMDVBZDKD-QCDJPJHBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.42, ALogP 3.42, HBA 6, HBD 0, PSA 71.21, QED 0.44
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: PDGOQJHRISOWIS-CSKARUKUSA-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 344.35, ALogP 1.88, HBA 9, HBD 1, PSA 124.26, QED 0.49
Compound (SMILES): Fc1ccccc1-c1ccc(/C=N/Nc2nc3ccccc3[nH]2)o1
InChIKey: LHFWMINOWZHNGG-RGVLZGJSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.33, ALogP 4.41, HBA 4, HBD 2, PSA 66.21, QED 0.43
Compound (SMILES): CC(=O)/C(=N/Nc1ccc(C)cc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1
InChIKey: KINZBXQWHOAPKN-GNVQSUKOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 455.59, ALogP 5.47, HBA 7, HBD 1, PSA 72.17, QED 0.17
Compound (SMILES): O=C(/N=C1\SCC(=O)N1c1ccccc1Cl)c1ccco1
InChIKey: COHPYTDKVWIDFI-PEZBUJJGSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.76, ALogP 3.21, HBA 4, HBD 0, PSA 62.88, QED 0.85
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/n1c(S)nnc1-c1ccccc1
InChIKey: UUZDZFURHMZYQO-QGMBQPNBSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 454.15, ALogP 4.35, HBA 6, HBD 2, PSA 63.3, QED 0.46
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: LZIPXNVTYQCQDR-MMWWNLEXSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.47, ALogP 4.17, HBA 6, HBD 1, PSA 52.3, QED 0.66
Compound (SMILES): CC1(C)Cc2ccccc2C(N/N=C/c2cccc(F)c2)=N1.Cl
InChIKey: FNQKLUFJDYMQEN-BGDWDFROSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.36, ALogP 3.53, HBA 3, HBD 1, PSA 36.75, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccoc2)cc1C
InChIKey: JQYLHQXGXNBYDC-OVCLIPMQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 242.28, ALogP 2.66, HBA 3, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccnc2)c(C)n1CC(C)C
InChIKey: XQBFAKVXFOKOAQ-VXLYETTFSA-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 298.39, ALogP 2.92, HBA 4, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): C/C(=N/NC(=O)c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: WULPGKIJGNMBHD-YBEGLDIGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.29, ALogP 2.45, HBA 5, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Br)o1
InChIKey: RRFFYTHKGKKIJK-GIDUJCDVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.13, ALogP 2.53, HBA 5, HBD 1, PSA 73.06, QED 0.69
Compound (SMILES): CC(=N/O)/C(C)=N\NC(=O)c1ccccn1
InChIKey: VNRYUSQMRVJBRN-FFNMSDODSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 220.23, ALogP 1.04, HBA 5, HBD 2, PSA 86.94, QED 0.45
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIKey: INQPNHFKCIHJTC-CPNJWEJPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.44, ALogP 2.75, HBA 3, HBD 2, PSA 39.66, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])cc(C)c2O)[nH]n1
InChIKey: AYMCYGLDHHRKGY-MKMNVTDBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.28, ALogP 1.4, HBA 6, HBD 3, PSA 133.51, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)Cc2cccs2)cc1
InChIKey: BAACYPRKJXEXEE-QGOAFFKASA-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 315.44, ALogP 3.29, HBA 4, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)COc2cccc(C)c2)c1O
InChIKey: WGTWBTZUMHHRGU-UFFVCSGVSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.39, ALogP 1.35, HBA 6, HBD 3, PSA 109.25, QED 0.48
Compound (SMILES): Oc1[nH]c2ccccc2c1/C=N/c1ccc2c(c1)OCCO2
InChIKey: VBXPWAJJPXKHBI-VCHYOVAHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.31, ALogP 3.4, HBA 4, HBD 2, PSA 66.84, QED 0.71
Compound (SMILES): Sc1nnc(-c2ccncc2)n1/N=C/C=C/c1ccco1
InChIKey: MUSJFLNMBQBELM-JLALNBPMSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.34, ALogP 2.77, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(C2CC2)[nH]n1
InChIKey: XDRKYEOHGVUZQQ-OVCLIPMQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 255.28, ALogP 1.45, HBA 4, HBD 2, PSA 83.03, QED 0.64
Compound (SMILES): COc1ccc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-]
InChIKey: WBULCWSSFSCNJT-WYMPLXKRSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 477.45, ALogP 3.77, HBA 7, HBD 1, PSA 120.13, QED 0.28
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(-n2ccnc2)cc1
InChIKey: XHARPKGCLZIHDU-WPWMEQJKSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 493.98, ALogP 4.48, HBA 6, HBD 2, PSA 105.45, QED 0.29
Compound (SMILES): O=C(CSCc1cccc(Cl)c1)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1
InChIKey: CUJCCQNWSXZLIF-AFUMVMLFSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 460, ALogP 4.11, HBA 5, HBD 1, PSA 71, QED 0.45
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cccs1
InChIKey: BFQKAYQRWCAVAT-YRNVUSSQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 236.32, ALogP 2.57, HBA 4, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(/C=c2\sc3nnc(-c4ccccc4Cl)n3c2=O)cc1
InChIKey: ACQINELRTJJBKZ-AQTBWJFISA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 190.67 nM (pChEMBL 6.71999979019165)
Descriptors: MW 410.93, ALogP 3.87, HBA 6, HBD 0, PSA 50.5, QED 0.5
Compound (SMILES): CCOc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)cc1
InChIKey: YHYDTWDUSXRFQC-LDADJPATSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 330.46, ALogP 3.9, HBA 6, HBD 1, PSA 52.3, QED 0.67