lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)cc1)C(N)=S
InChIKey: RBXSHTPRUGKWLA-RIYZIHGNSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 238.7, ALogP 1.92, HBA 4, HBD 2, PSA 74.2, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)cc1
InChIKey: HJHIUBHFDCXZBJ-HZHRSRAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.49, ALogP 3.69, HBA 10, HBD 1, PSA 125.82, QED 0.33
Compound (SMILES): C/C(=N\Nc1cccc2cccnc12)c1ccccn1
InChIKey: AFNYFISVDKGQHJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 262.32, ALogP 3.47, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): CO/N=C/C1C(=O)CC2c3ccccc3CCN2C1=O
InChIKey: DQZARWXLLYEZPO-CXUHLZMHSA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 272.3, ALogP 1.33, HBA 4, HBD 0, PSA 58.97, QED 0.46
Compound (SMILES): COc1ccc(-c2nnc(S)n2/N=C/C=C\c2ccccc2OC)cc1
InChIKey: HBRXRORBHIQJBC-OWAXBLPRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.45, ALogP 3.8, HBA 7, HBD 1, PSA 61.53, QED 0.53
Compound (SMILES): O=C1N=C(N/N=C/c2ccco2)SC1Cc1ccccc1[N+](=O)[O-]
InChIKey: CNUNJKAIWILZCZ-CXUHLZMHSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.35, ALogP 2.35, HBA 7, HBD 1, PSA 110.1, QED 0.51
Compound (SMILES): S=C(NCCN1CCOCC1)N/N=C/c1c2ccccc2cc2ccccc12
InChIKey: LCUUKKYLAQYQQX-LFVJCYFKSA-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 392.53, ALogP 3.12, HBA 4, HBD 2, PSA 48.89, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1sc2cccc(Cl)c2c1Cl
InChIKey: YKYUTGJHMQGHDK-IFRROFPPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.25, ALogP 4.7, HBA 5, HBD 1, PSA 59.92, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIKey: PBIZVZSALKGSCY-FSJBWODESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.26, ALogP 4.93, HBA 6, HBD 1, PSA 110.63, QED 0.26
Compound (SMILES): Fc1cccc(/C=N/Nc2nccnc2Cl)c1
InChIKey: AFFQWMIGPWGSAG-FRKPEAEDSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 250.66, ALogP 2.72, HBA 4, HBD 1, PSA 50.17, QED 0.67
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1ccc(Br)s1
InChIKey: HHBWEIPXSCZNHO-GIJQJNRQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.34, ALogP 4.33, HBA 7, HBD 2, PSA 71.75, QED 0.37
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1ccccc1Br
InChIKey: LVBYNIUCHZSUCS-HYARGMPZSA-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 395.26, ALogP 5.01, HBA 3, HBD 1, PSA 50.69, QED 0.49
Compound (SMILES): CC1CSc2c(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)c(F)c3n21
InChIKey: BJABYARMBVPDHZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.4, ALogP 2.18, HBA 6, HBD 2, PSA 88.56, QED 0.83
Compound (SMILES): CO/N=C/C(C#N)c1ncc(C(F)(F)F)cc1Cl
InChIKey: LXVBOSFZIQAIKP-HAVNEIBRSA-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 277.63, ALogP 2.99, HBA 4, HBD 0, PSA 58.27, QED 0.63
Compound (SMILES): O=C(O)c1cc(-c2cccs2)n2nccc2n1
InChIKey: WKTFAAHOXCFURQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.26, ALogP 2.16, HBA 5, HBD 1, PSA 67.49, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2ccc(OCC(N)=O)cc2)n1
InChIKey: OUHZERPTTDHQIV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.53, ALogP 4.01, HBA 6, HBD 2, PSA 116.31, QED 0.31
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccccc1O
InChIKey: XWFUCAUOEPOLSJ-LDADJPATSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 359.41, ALogP 3.07, HBA 6, HBD 2, PSA 104.83, QED 0.45
Compound (SMILES): Cn1c(O)c(/C=N/NC(=O)c2cc3ccccc3cc2O)c2ccccc21
InChIKey: YEKCRJCUJWQBOX-WSDLNYQXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.51, HBA 5, HBD 3, PSA 86.85, QED 0.39
Compound (SMILES): CNC(=O)c1cc2c(-c3ccccc3F)n[nH]c2s1
InChIKey: HHSVICUMCOBRPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.31, ALogP 2.79, HBA 3, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Br.CC(=O)c1sc(N/N=C2\CC3CC2C(C)C3(C)C)nc1C
InChIKey: JHJXPJCHCPFZRN-PUBYZPQMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.45, ALogP 4.12, HBA 5, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2C1c1cccs1
InChIKey: GHLKYWPBYZWXMD-HKWRFOASSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.59, ALogP 3.7, HBA 8, HBD 1, PSA 80.89, QED 0.43
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)Nc1cccc2[nH]ncc12
InChIKey: QIXBPDJPNDOGRJ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.75, ALogP 3.54, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1csc2ccccc12
InChIKey: OWNPBRZOWGFAPO-RQZCQDPDSA-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  13260 nM (pChEMBL 4.876999855041504)
Descriptors: MW 296.35, ALogP 3.37, HBA 4, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): C/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1ccc(O)c(O)c1
InChIKey: DSLDUNLOIGJICZ-RZWFVBBUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.38, ALogP 3.18, HBA 6, HBD 2, PSA 70.11, QED 0.57
Compound (SMILES): C=CCc1cccc2c(=NO)cc(-c3ccccc3)oc12
InChIKey: HDRLAVNNWSHSOA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.32, ALogP 4.12, HBA 3, HBD 1, PSA 45.73, QED 0.44
Compound (SMILES): CN(/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1
InChIKey: OLHPHMNXKNGHBB-XNTDXEJSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 271.28, ALogP 2.77, HBA 5, HBD 1, PSA 78.97, QED 0.53
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2cc3c(OC)cc(OC)cc3[nH]2)c1
InChIKey: MVNRBKINADTNIO-SRZZPIQSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.4, ALogP 2.97, HBA 6, HBD 2, PSA 94.17, QED 0.48
Compound (SMILES): Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2OCC(C)C
InChIKey: DNUARRYUJCTBON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 319.79, ALogP 2.93, HBA 5, HBD 0, PSA 49.05, QED 0.75
Compound (SMILES): COc1cc(/C=N/NC(=S)NC2CC3CC2C2C=CCC32)ccc1O
InChIKey: NTMXTSMAUQTNMD-KEBDBYFISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.48, ALogP 2.8, HBA 4, HBD 3, PSA 65.88, QED 0.33
Compound (SMILES): CCn1c(=O)c2cc(C(N)=O)c(N)nc2n(C2CC2)c1=O
InChIKey: HWODCHXORCTEGU-UHFFFAOYSA-N
Target: Elongation factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13639
Assay: Inhibition of eEF2K in human NCI-H1299 cells incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 289.3, ALogP -0.41, HBA 7, HBD 2, PSA 126, QED 0.79
Compound (SMILES): Nc1c(Cl)ncnc1N/N=C/c1ccccn1
InChIKey: YFAMMAZGJNPFSY-FZSIALSZSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 248.68, ALogP 1.55, HBA 6, HBD 2, PSA 89.08, QED 0.49
Compound (SMILES): CC(=O)c1ccccc1-c1ncnc2[nH]ccc12
InChIKey: GMXNHZVARFMXAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 237.26, ALogP 2.83, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): COc1ccc(/N=C/c2c(O)c3ccccc3n2C(C)=O)cc1
InChIKey: IIHKAHBOILFNBK-YBFXNURJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.34, ALogP 3.77, HBA 5, HBD 1, PSA 63.82, QED 0.75
Compound (SMILES): Clc1cccc(/C=N/Nc2ncnc3ccccc23)c1
InChIKey: NMIGSHVBGMMIAN-DJKKODMXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.73, ALogP 3.73, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1ccco1
InChIKey: CEFFPPKYDGVONT-SSDVNMTOSA-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 414.8, ALogP 4.31, HBA 7, HBD 2, PSA 110.36, QED 0.26
Compound (SMILES): CCOC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)C1c1ccc([N+](=O)[O-])o1
InChIKey: FYPJEIHWGLUUJM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.36, ALogP 3.89, HBA 7, HBD 1, PSA 115.17, QED 0.49
Compound (SMILES): CN1CCC(C(=O)n2nc(N)c3cc(-c4cn(Cc5ccccc5)nn4)ccc32)CC1
InChIKey: HWGZXYUOXGVACR-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.5, ALogP 2.91, HBA 8, HBD 1, PSA 94.86, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Oc2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: XEYJRYQYDOLNPU-HYARGMPZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.38, ALogP 4.57, HBA 6, HBD 1, PSA 93.83, QED 0.22
Compound (SMILES): O=C(O)c1ccc(N/N=C/C(Br)=C/c2ccccc2)cc1
InChIKey: IUDAOHGNPUJUAD-FJYMYNMMSA-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 345.2, ALogP 4.22, HBA 3, HBD 2, PSA 61.69, QED 0.63
Compound (SMILES): CNC(=O)COc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2F)cc1
InChIKey: RTDSHUGNRVXRHN-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.49, ALogP 2.18, HBA 8, HBD 4, PSA 148.33, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2C1c1ccccc1
InChIKey: CUXHMKUDOJUELY-XNTDXEJSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.43, ALogP 2, HBA 7, HBD 0, PSA 73.8, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2nccnc2Cl)c1
InChIKey: XVSSCVUOXQOFIU-VIZOYTHASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.67, ALogP 2.48, HBA 6, HBD 1, PSA 93.31, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1
InChIKey: HHCQZRFAYCXZND-CIAFOILYSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 390.47, ALogP 3.7, HBA 6, HBD 2, PSA 87.96, QED 0.4
Compound (SMILES): O/C(=C\C=N\c1ccccc1O)c1ccco1
InChIKey: BMYXKFQBICLQGA-FHGRNIPQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 229.24, ALogP 3.29, HBA 4, HBD 2, PSA 65.96, QED 0.63
Compound (SMILES): Cc1cc([N+](=O)[O-])cc(/C=N/n2c(C)nc3ccccc3c2=O)c1O
InChIKey: QLTQZWVOUNTISN-GIJQJNRQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.32, ALogP 2.51, HBA 7, HBD 1, PSA 110.62, QED 0.45
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1
InChIKey: LKRQLYBYTPCUHR-XAYXJRQQSA-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 469.46, ALogP 2.6, HBA 9, HBD 0, PSA 121.06, QED 0.29
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: BKWJAKQVGHWELA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.61, ALogP 2.89, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccccc3OCC(=O)O)c([N+](=O)[O-])c2)c(C)c1
InChIKey: KTRPQRRUSCXPIR-ZMOGYAJESA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  23300 nM (pChEMBL 4.632999897003174)
Descriptors: MW 498.52, ALogP 3.92, HBA 8, HBD 3, PSA 160.23, QED 0.22
Compound (SMILES): O=[N+]([O-])c1cc(-c2ccc(/C=N/c3nc4ccccn4c3-c3ccco3)o2)ccc1Cl
InChIKey: AYBYEPHXICIWIQ-ZMOGYAJESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.82, ALogP 6.17, HBA 7, HBD 0, PSA 99.08, QED 0.19
Compound (SMILES): O=C1CSC(=S)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: SXMCJSLCSAKPNR-NYYWCZLTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.32, ALogP 1.49, HBA 7, HBD 1, PSA 96.04, QED 0.39
Compound (SMILES): Nc1ncnc2c1sc1ncnc(N)c12
InChIKey: IUEBPIPDFMCSTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 218.25, ALogP 0.8, HBA 7, HBD 2, PSA 103.6, QED 0.58
Compound (SMILES): CN(C)CC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3cnccn23)n1
InChIKey: ZJAHDRFLBKWZPM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.51, ALogP 3.99, HBA 7, HBD 1, PSA 71.24, QED 0.49
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1O
InChIKey: FIXNYJYEPZQCCQ-RGVLZGJSSA-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 351.36, ALogP 3.13, HBA 6, HBD 2, PSA 96.95, QED 0.54
Compound (SMILES): c1cc2cc(-c3ccc4cn[nH]c4c3)cnc2[nH]1
InChIKey: ZLVOTRRGLSDLPF-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1cccc(Br)c1c2=O
InChIKey: CSQQBGXAZRAXLV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 372.13, ALogP 2.6, HBA 6, HBD 0, PSA 95.1, QED 0.38
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3cccs3)sc2n1
InChIKey: XVVUWKWSRDRMEN-REZTVBANSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.44, ALogP 3.32, HBA 6, HBD 2, PSA 80.37, QED 0.57
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIKey: GKQJYCBMMCLAOZ-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.24, ALogP 4.97, HBA 3, HBD 2, PSA 91.27, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)c3ccccc3n2)c(OC)c1
InChIKey: WSOQBKLBJDKFQQ-AFUMVMLFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.52, ALogP 5.05, HBA 6, HBD 1, PSA 72.81, QED 0.34
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1CSc1ccccn1
InChIKey: IIBYMSDLXTUELF-ZMOGYAJESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.37, ALogP 4.91, HBA 5, HBD 1, PSA 63.58, QED 0.31
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12
InChIKey: RWEHAHIEUDLKGT-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.34, ALogP 5.95, HBA 4, HBD 3, PSA 80.04, QED 0.37
Compound (SMILES): Cc1occc1C(=O)N/N=C/C(Br)=C/c1ccccc1
InChIKey: JLHFRTYOQNRVGP-HTJMLESZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.19, ALogP 3.74, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): O=C(CSC1c2ccccc2-c2ccccc21)N/N=C/c1ccccc1O
InChIKey: XHXQTWZXDUIMFH-YDZHTSKRSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.47, ALogP 4.35, HBA 4, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): Cc1cs/c(=N\C(=O)c2ccccc2)n1C
InChIKey: RWCDQEQIQPRLCX-SEYXRHQNSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 232.31, ALogP 2.14, HBA 3, HBD 0, PSA 34.36, QED 0.74
Compound (SMILES): COc1cccc(C(CN)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: VGNKOJURPOHWJF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.42, ALogP 3.19, HBA 4, HBD 2, PSA 77.24, QED 0.72
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CNC3=O)ccc1F
InChIKey: XRMGXJRAHPHLGH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 241.26, ALogP 3.04, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COC1(OC)C(/C=C/c2ccc(Cl)cc2)C(C#N)(C#N)C1(OC)OC
InChIKey: WTXBTYXCVPLYNX-JXMROGBWSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 33640 nM (pChEMBL 4.46999979019165)
Descriptors: MW 362.81, ALogP 2.99, HBA 6, HBD 0, PSA 84.5, QED 0.72
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccccn1
InChIKey: GTASINNBHPKIED-CAOOACKPSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 281.15, ALogP 3.62, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc(/C=N/Nc2nc3ccccc3s2)c1O
InChIKey: KFQNDDKHOQLKBQ-FRKPEAEDSA-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 = 1537 nM (pChEMBL 5.809999942779541)
Descriptors: MW 348.77, ALogP 4.01, HBA 7, HBD 2, PSA 100.65, QED 0.42
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(Cl)cc1Cl)Sc1cccc2cccnc12
InChIKey: XPUVYFAZUFZFKC-PTGBLXJZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 10586 nM (pChEMBL 4.96999979019165)
Descriptors: MW 390.3, ALogP 5.65, HBA 5, HBD 1, PSA 54.35, QED 0.27
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4snc(N)c34)cc2)c1
InChIKey: CSMDANWISUYBHA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 388.5, ALogP 5.81, HBA 4, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2)n(-c2ccccc2)n1
InChIKey: QBLFCHYNSXJTIQ-HYARGMPZSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.43, ALogP 3.64, HBA 5, HBD 2, PSA 79.51, QED 0.55
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)cc1OC
InChIKey: GXYGKYDRUGRFRE-SRZZPIQSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.46, ALogP 2.72, HBA 6, HBD 2, PSA 86.69, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccc(CO)cc3)cc1)cn2C1CCOC1
InChIKey: SBWCIJOOABLPME-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.45, ALogP 3.93, HBA 7, HBD 2, PSA 95.42, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc2c(ccc3ccccc32)o1
InChIKey: PWEDNWQJKBYQDJ-VXLYETTFSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.3, ALogP 3.85, HBA 6, HBD 1, PSA 110.88, QED 0.34
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2
InChIKey: PEYAGRSJMVASMD-NZMUFIEBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.96, ALogP 2.62, HBA 7, HBD 0, PSA 76.5, QED 0.59
Compound (SMILES): Nc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: CYCOMQXXBZQCAG-VGOFMYFVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 287.3, ALogP 2.47, HBA 7, HBD 1, PSA 99.34, QED 0.45
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: BXTAEPFPMRRMPH-YDZHTSKRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.41, ALogP 3.08, HBA 7, HBD 3, PSA 143.16, QED 0.28
Compound (SMILES): CCc1c(-c2ccc(C(C)(C)O)cc2)[nH]c2nccnc12
InChIKey: TVLFEDKEAOXRCZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.36, ALogP 3.41, HBA 3, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)Cn2c(C)nc3ccccc32)/C(=N\O)CCC1
InChIKey: JGLNEYZMCHAXFN-QLYXXIJNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.5, ALogP 4.18, HBA 6, HBD 2, PSA 75.57, QED 0.4
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2ccc(C(F)(F)F)cc12
InChIKey: GHAZVJQMLWOQLP-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): O=C(Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1)c1ccoc1
InChIKey: YEUSDDRDTZYOCG-RGVLZGJSSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.31, ALogP 4.5, HBA 7, HBD 0, PSA 90.97, QED 0.39
Compound (SMILES): Cc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)o1
InChIKey: XOKLBVZTIPFGLZ-XFFZJAGNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.31, ALogP 1.86, HBA 7, HBD 0, PSA 73.54, QED 0.56
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc3nccnc3c2)cc1
InChIKey: YARNNPMHKWLMOC-VXLYETTFSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 3427 nM (pChEMBL 5.460000038146973)
Descriptors: MW 292.3, ALogP 2.77, HBA 5, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1/N=C/c1ccc(O)cc1
InChIKey: FWENLZVISCLCNP-HJSNDYAYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 356.43, ALogP 3.33, HBA 6, HBD 2, PSA 73.13, QED 0.5
Compound (SMILES): CCCCOc1ccc(C(=O)N/N=C/c2c[nH]nc2-c2ccc(OC)c(OC)c2)cc1
InChIKey: OOOLFLGCCLJGKB-MFKUBSTISA-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 422.49, ALogP 4.04, HBA 6, HBD 2, PSA 97.83, QED 0.29
Compound (SMILES): COc1cc(C(=O)N/N=C/c2sc(=O)n(-c3ccccc3)c2Cl)cc(OC)c1OC
InChIKey: YMFVDIRFITYRJC-SSDVNMTOSA-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 447.9, ALogP 3.34, HBA 8, HBD 1, PSA 91.15, QED 0.44
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc2c(c1)OCCO2
InChIKey: YHNRWYMFUPQKJZ-WSDLNYQXSA-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 368.43, ALogP 3.42, HBA 5, HBD 1, PSA 69.15, QED 0.63
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2cc(C)n(-c3c(C)cccc3C)c2C)c1C#N
InChIKey: MMINSLKCRLIUGO-XODNFHPESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 459.55, ALogP 3.96, HBA 7, HBD 1, PSA 101.53, QED 0.41
Compound (SMILES): Cn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)nnc1-c1ccccc1
InChIKey: RKXLMGNKNHQREL-RQZCQDPDSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 21540 nM (pChEMBL 4.670000076293945)
Descriptors: MW 402.46, ALogP 2.69, HBA 9, HBD 1, PSA 115.31, QED 0.28
Compound (SMILES): Oc1ccc(/C=N/NC(=S)N2CCOCC2)cc1
InChIKey: SHMGGXYUEGWCJF-UKTHLTGXSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 265.34, ALogP 0.93, HBA 4, HBD 2, PSA 57.09, QED 0.47
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: BXVDEAWDDSWGIA-PCLIKHOPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  29400 nM (pChEMBL 4.5320000648498535)
Descriptors: MW 387.44, ALogP 3.73, HBA 4, HBD 3, PSA 90.79, QED 0.44
Compound (SMILES): Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2O)C(=O)[C@@H]2[C@@H](O)[C@H]1[C@@H]1[C@H](O)[C@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@]312
InChIKey: FAZDYVMEXQHRLI-VPRSFBPHSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 574.49, ALogP 1.11, HBA 12, HBD 8, PSA 230.12, QED 0.21
Compound (SMILES): CN(C)/C=N/C1=C(C#N)C(c2cccs2)c2ccc3ccccc3c2O1
InChIKey: OPJLBCKONXTIPI-YDZHTSKRSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 359.45, ALogP 4.75, HBA 4, HBD 0, PSA 48.62, QED 0.5
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cncc(Br)c2)c1O
InChIKey: DJSNSDAGFGXYJR-UBKPWBPPSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.17, ALogP 2.23, HBA 7, HBD 2, PSA 126.95, QED 0.45