lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cnc2[nH]c(SCc3cn4ccccc4n3)nc2c1
InChIKey: ASXHPQUTMKGKKU-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 281.34, ALogP 2.9, HBA 5, HBD 1, PSA 58.87, QED 0.59
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cccc(Cl)c1
InChIKey: UZFPGFONVYFSRR-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.88, ALogP 4.78, HBA 5, HBD 2, PSA 88.49, QED 0.42
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: BRFCREDCMTYIPP-RGVLZGJSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.35, ALogP 1.22, HBA 5, HBD 2, PSA 89.02, QED 0.49
Compound (SMILES): CC/N=C1/S/C(=C/c2cc(C)n(-c3ccc(Cl)cc3F)c2C)C(=O)N1CC
InChIKey: ULGYLIIHFCGDFU-DZHGSHHNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 3 (S1P3) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 405.93, ALogP 5.2, HBA 4, HBD 0, PSA 37.6, QED 0.66
Compound (SMILES): O=C1Cc2cc(-c3ccccc3)cnc2N1
InChIKey: QVGIGZLDWCWJDZ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 210.24, ALogP 2.24, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(Nc3ccccc3Cl)n2)cn1
InChIKey: LSSNCWGAWKTCBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 379.65, ALogP 4.11, HBA 6, HBD 2, PSA 67.66, QED 0.71
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3coc4c(C#CCN5CCOCC5)cnc(N)c34)cc2)c1
InChIKey: GJKVMXDBPDDFHI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.55, ALogP 4.85, HBA 6, HBD 3, PSA 105.65, QED 0.35
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(C(C)c3ccccc3C)c2=O)cc1
InChIKey: OJXKJBYYFCOCNO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  9160 nM (pChEMBL 5.038000106811523)
Descriptors: MW 370.84, ALogP 4.62, HBA 5, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): CCNC(=S)N/N=C(\C)c1cccc(C(F)(F)F)c1
InChIKey: YWGKJDRJVUZEDS-CAOOACKPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 289.33, ALogP 2.91, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2C1c1ccc2c(c1)OCO2
InChIKey: UWZVEZQKYZYGLT-VZCXRCSSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.51, ALogP 1.85, HBA 9, HBD 1, PSA 108.22, QED 0.56
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1
InChIKey: RPMKNQKYFFKBAZ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 437.57, ALogP 3.75, HBA 8, HBD 2, PSA 86.28, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccncc2)s/c1=C(\C#N)C(=O)c1c(C)[nH]c2ccccc12
InChIKey: UBHXRJJQNSIFIN-NSFVSSNYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.59, ALogP 4.09, HBA 6, HBD 1, PSA 91.54, QED 0.38
Compound (SMILES): CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21
InChIKey: DJKDHXHEHWWVKJ-PFONDFGASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.43, ALogP 2.44, HBA 6, HBD 0, PSA 60.66, QED 0.87
Compound (SMILES): COc1ccc(Oc2c(F)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: NUFCMXQDECKZQO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  8860 nM (pChEMBL 5.052999973297119)
Descriptors: MW 376.39, ALogP 4.38, HBA 5, HBD 0, PSA 53.35, QED 0.52
Compound (SMILES): CCN(C(=O)c1cccc2ncccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: IQTTYMYRYLNFSN-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 415.45, ALogP 2.38, HBA 6, HBD 2, PSA 114.08, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cc(O)ccc1Br)c1cccnc1
InChIKey: DVESYZFNOVQPBZ-LZYBPNLTSA-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 320.15, ALogP 2.31, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): O=C(N/N=C/c1c(Cl)[nH]c2ccccc12)c1sc2ccccc2c1Cl
InChIKey: JBNHJXLVBXWVIV-ZVBGSRNCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.28, ALogP 5.45, HBA 3, HBD 2, PSA 57.25, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3c(Cc4cccnc4)sc4ncnc(N)c34)cc2)cc1
InChIKey: HQBPQUYOKGXCBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 466.57, ALogP 5.88, HBA 6, HBD 3, PSA 105.82, QED 0.3
Compound (SMILES): CNCCOc1cncc(-c2ccc3[nH]nc(C)c3c2)c1
InChIKey: VYACUCWGDYRIAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.35, ALogP 2.53, HBA 4, HBD 2, PSA 62.83, QED 0.71
Compound (SMILES): COc1ccc(C2(CC/N=C/c3ccc(N(C)C)cc3)CCOC(C)(C)C2)cc1
InChIKey: FIVMSMFFNOEBKL-NLRVBDNBSA-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 394.56, ALogP 5.1, HBA 4, HBD 0, PSA 34.06, QED 0.61
Compound (SMILES): COc1cc(O)oc1/C=N/c1ccc(C(=O)O)cc1
InChIKey: HWJHGIIVWAXMNP-VGOFMYFVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.23, ALogP 2.44, HBA 5, HBD 2, PSA 92.26, QED 0.82
Compound (SMILES): CCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN(C)C)c3)n2)cc1
InChIKey: VKSHEONMBKYFAJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 478.6, ALogP 5.7, HBA 7, HBD 1, PSA 67.58, QED 0.29
Compound (SMILES): Nc1ncnc2nc3ccccc3n12
InChIKey: OTDQOKVNUPSUAI-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 185.19, ALogP 0.86, HBA 5, HBD 1, PSA 69.1, QED 0.56
Compound (SMILES): COc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccccc2)cc1
InChIKey: KOEPGAAWKSBMJZ-XDOYNYLZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.47, ALogP 2.74, HBA 5, HBD 1, PSA 84.99, QED 0.83
Compound (SMILES): COc1ccc(-n2c(=O)/c(=C\c3cccs3)s/c2=C(/C#N)C(=O)NCCN2CCOCC2)cc1
InChIKey: LAYYDXLVQMYGOC-VIJRKPPOSA-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 496.61, ALogP 0.92, HBA 9, HBD 1, PSA 96.59, QED 0.52
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1
InChIKey: BLQYVHBZHAISJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.48, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): CCOC(=O)c1ccccc1OCc1cc(/C=N/n2cncn2)ccc1OC
InChIKey: ZUUMBEAYSOTNHT-SSDVNMTOSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.4, ALogP 2.92, HBA 8, HBD 0, PSA 87.83, QED 0.44
Compound (SMILES): COc1ccc2c(NC(=O)Nc3cccc(Br)n3)ccnc2c1
InChIKey: UQJQNZHGEVLHST-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.21, ALogP 4.04, HBA 4, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc(Br)o1
InChIKey: HLEUDUNWWHNOLP-GIJQJNRQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.18, ALogP 3.66, HBA 4, HBD 2, PSA 74.83, QED 0.55
Compound (SMILES): c1cc(-c2ccoc2)n2ccnc2c1
InChIKey: JMDIZJLSVKIODL-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 184.2, ALogP 2.59, HBA 3, HBD 0, PSA 30.44, QED 0.58
Compound (SMILES): NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cncc(C=Cc2ccncc2)c1
InChIKey: RFVBRKXQYUDGIO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.45, ALogP 3.64, HBA 4, HBD 3, PSA 96.69, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)c1
InChIKey: GWMATETWMAQOFL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.39, ALogP 4.42, HBA 5, HBD 3, PSA 106.07, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(-c3ccc(CO)cc3)s1)CC2
InChIKey: XTVULKIROSNNTG-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 542.64, ALogP 5.43, HBA 8, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1ccccc1/N=C/c1cccc(O)c1O
InChIKey: ZRCVEOZTIDPZGR-OQLLNIDSSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 11214 nM (pChEMBL 4.949999809265137)
Descriptors: MW 227.26, ALogP 3.16, HBA 3, HBD 2, PSA 52.82, QED 0.61
Compound (SMILES): CC/N=C1/S/C(=C/c2cc(C)n(Cc3ccccc3)c2C)C(=O)N1CC
InChIKey: ZBLDEBHNTHVKJN-HNPUNDFXSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 1 (S1P1) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50  185 nM (pChEMBL 6.732999801635742)
Descriptors: MW 367.52, ALogP 4.47, HBA 4, HBD 0, PSA 37.6, QED 0.73
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)c2ccc(-c4ccccc4NS(C)(=O)=O)cc2N3)cc(OC)c1OC
InChIKey: JYRQCAFYZKCCBK-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 545.62, ALogP 5.73, HBA 7, HBD 3, PSA 114.99, QED 0.27
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIKey: YQKMXWUAKZDDLP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.54, ALogP 6.05, HBA 4, HBD 2, PSA 80.14, QED 0.29
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: XFCOCCMXXFTEEC-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.44, ALogP 3.05, HBA 4, HBD 2, PSA 84.24, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CCSc2nnc3scc(-c4ccccc4)n23)cc1
InChIKey: YVXAFULDMSQRBV-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 394.53, ALogP 4.89, HBA 6, HBD 1, PSA 59.29, QED 0.47
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccc(F)c2)c(C)n1-c1ccccc1
InChIKey: WXCOJRXKZHRIGE-LPYMAVHISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.38, ALogP 4, HBA 3, HBD 1, PSA 46.39, QED 0.57
Compound (SMILES): C(=N/N1CCN(Cc2cccc3ccccc23)CC1)\c1cccnc1
InChIKey: NYLAUQJTBURUOI-XQNSMLJCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.44, ALogP 3.39, HBA 4, HBD 0, PSA 31.73, QED 0.69
Compound (SMILES): COc1cccc(Cn2cc(/C=N/NC(=O)c3cc(O)cc(O)c3)c3ccccc32)c1
InChIKey: NDYWXMWGSJLDJB-DHRITJCHSA-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 415.45, ALogP 3.87, HBA 6, HBD 3, PSA 96.08, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIKey: IMDANQJDJUWQBK-HYARGMPZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.45, ALogP 3.91, HBA 6, HBD 2, PSA 105.06, QED 0.35
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c3c(c(C(C)=O)c2O)OC(C(C)(C)O)C3)c(O)c1C(C)=O
InChIKey: BAXWGCKHMROHKQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by RP-HPLC analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 570.68, ALogP 5.68, HBA 9, HBD 5, PSA 153.75, QED 0.18
Compound (SMILES): FC(F)(F)c1ccccc1NC(=S)N/N=C1\CC2CC=CC12
InChIKey: KEWKHWSOEKBVJT-DEDYPNTBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.36, ALogP 3.94, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): C/C(=N\Nc1nc(C)cc(C)n1)c1ccc(C)o1
InChIKey: VFXLQGLEVRJXOZ-LFIBNONCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 244.3, ALogP 2.83, HBA 5, HBD 1, PSA 63.31, QED 0.67
Compound (SMILES): COc1ccccc1OCC(=O)N/N=C/c1cccc2cccnc12
InChIKey: LKDDSTHUSNJDCN-CIAFOILYSA-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 335.36, ALogP 2.77, HBA 5, HBD 1, PSA 72.81, QED 0.56
Compound (SMILES): CC1=NC(=S)NC(c2cccs2)/C1=C(\O)OCC(C)C
InChIKey: XKEPDRQZFSVBFH-ACCUITESSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 310.44, ALogP 3.58, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): Oc1ccc(/C=N/n2c3ccccc3c3ccccc32)cc1
InChIKey: FVZQRLHCNICBKC-DEDYPNTBSA-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 286.33, ALogP 4.38, HBA 3, HBD 1, PSA 37.52, QED 0.55
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N\c1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1
InChIKey: ZPHAICVFCDDZKO-ULPWCQAASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.3, ALogP 7.03, HBA 3, HBD 1, PSA 35.83, QED 0.42
Compound (SMILES): CCOC(=O)c1c2ccc(OCC(=O)N/N=C/c3ccc(C)cc3)cc2n2ccccc12
InChIKey: ULGZIELJJFJICI-CVKSISIWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.48, ALogP 4.11, HBA 6, HBD 1, PSA 81.4, QED 0.27
Compound (SMILES): CCOC(=O)C(C(N)=O)C(=S)Nc1ccc(C)cc1
InChIKey: NQDCWFFBZIZUAE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.35, ALogP 1.4, HBA 4, HBD 2, PSA 81.42, QED 0.48
Compound (SMILES): CN1CCc2[nH]c3ccccc3c2C1
InChIKey: FYHWPFXPFFPQRT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 186.26, ALogP 2.16, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(C(=O)N/N=C/c3cccc(Cl)c3)nnn2-c2nonc2N)cc1
InChIKey: DTSJGFAHCYJYMM-LSHDLFTRSA-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.84, ALogP 2.63, HBA 9, HBD 2, PSA 137.11, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(=S)NC(C)C)c1
InChIKey: INVWJBAHOMIKRU-LICLKQGHSA-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 292.41, ALogP 2.24, HBA 3, HBD 3, PSA 65.52, QED 0.45
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: USGNESPHTIOJSF-ZTKZIYFRSA-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 456.55, ALogP 3.93, HBA 5, HBD 2, PSA 83.03, QED 0.42
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1[nH]nc2c1CCC2
InChIKey: YOXLOCCSYKQCIW-QHSPSIEVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.23, ALogP 3.05, HBA 3, HBD 2, PSA 70.14, QED 0.65
Compound (SMILES): COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1
InChIKey: CFIBXVQLBVNOHW-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 527.63, ALogP 5.72, HBA 10, HBD 2, PSA 126.14, QED 0.24
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: MHSMZODRCUAHKD-LPYMAVHISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.43, ALogP 4.12, HBA 5, HBD 1, PSA 67.24, QED 0.44
Compound (SMILES): CCO/C(O)=C/C(C)=N/c1cc(C)nn1-c1ccccc1
InChIKey: BHMGYGVYWSWMGC-MAEUFBSDSA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 285.35, ALogP 3.71, HBA 5, HBD 1, PSA 59.64, QED 0.67
Compound (SMILES): Oc1ccccc1/C=N/Nc1nc2ccccc2o1
InChIKey: VEWGEYARSOOEBT-OQLLNIDSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 253.26, ALogP 2.98, HBA 5, HBD 2, PSA 70.65, QED 0.56
Compound (SMILES): Clc1ccc(-c2n[nH]cc2-c2ccncn2)cc1Cl
InChIKey: HHHWHXLLZCRLAO-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.14, ALogP 3.84, HBA 3, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): CCOc1nc(C(=O)NCc2ccncc2)cc(N)c1C#N
InChIKey: GPVFWBNYDOWIIQ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.32, ALogP 1.26, HBA 6, HBD 2, PSA 113.92, QED 0.86
Compound (SMILES): CN(C)c1ccc(Nc2cc(-c3csc(Br)c3)[nH]n2)cc1
InChIKey: JQAOLPKLHNHEJX-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.28, ALogP 4.71, HBA 4, HBD 2, PSA 43.95, QED 0.71
Compound (SMILES): COCC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: TVUAJMUUHUHLEM-PZFQXLDKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.41, ALogP 2.36, HBA 9, HBD 3, PSA 112.71, QED 0.35
Compound (SMILES): CCCCNc1c(-c2ccc(SC3CCCCC3)cc2)nc2cnccn12.O=C(O)C(F)(F)F
InChIKey: RZHSIHDUBQWMOB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.56, ALogP 6.03, HBA 5, HBD 1, PSA 42.22, QED 0.51
Compound (SMILES): C/N=C1\SC(CC(=O)Nc2ccc(F)cc2F)C(=O)N1/N=C/c1ccc(OC(F)F)c(OC)c1
InChIKey: VGBDYPBIXCJEQO-MSBNVTPASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 498.46, ALogP 3.87, HBA 7, HBD 1, PSA 92.59, QED 0.44
Compound (SMILES): C/C(=N\NC(=S)Nc1ccccc1C)C1Cc2ccccc2C(=O)O1
InChIKey: VLWNAJYYDLWJMT-FYJGNVAPSA-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 353.45, ALogP 3.44, HBA 4, HBD 2, PSA 62.72, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1cc(-c2ccc3c(c2)OCO3)[nH]n1
InChIKey: NHQIDOXOFBWQAN-DJKKODMXSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.33, ALogP 2.27, HBA 6, HBD 3, PSA 108.83, QED 0.49
Compound (SMILES): O=C1C(=NNc2cccc3c(=O)[nH][nH]c(=O)c23)C(c2ccccc2)=NN1c1ccccc1
InChIKey: LGAUPFRHNGMZDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.42, ALogP 2.44, HBA 6, HBD 3, PSA 122.78, QED 0.44
Compound (SMILES): C=CCNC(=S)N/N=C(\C)c1cccnc1
InChIKey: IZBNVOVKJPLERM-NTEUORMPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 234.33, ALogP 1.46, HBA 3, HBD 2, PSA 49.31, QED 0.36
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)c1
InChIKey: JMIIFJIJWDCOEP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 342.4, ALogP 5.36, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)s1
InChIKey: OCVPPRJMAXRWNW-GIDUJCDVSA-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 375.26, ALogP 4.28, HBA 5, HBD 2, PSA 79.56, QED 0.36
Compound (SMILES): N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(N)=S
InChIKey: XGUYCRYMNAWFJL-XMHGGMMESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.48, ALogP 1.83, HBA 6, HBD 2, PSA 111.58, QED 0.47
Compound (SMILES): O=c1c(/C=N/c2nc[nH]n2)coc2cc(Br)ccc12
InChIKey: OMRVNYKAJOSISW-LNKIKWGQSA-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 319.12, ALogP 2.42, HBA 5, HBD 1, PSA 84.14, QED 0.74
Compound (SMILES): CCOc1cc(/C=N\NC(=O)Cc2ccccc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIKey: BONWHZNBACQUGP-QRQIAZFYSA-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 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.55, ALogP 4.41, HBA 5, HBD 2, PSA 89.02, QED 0.35
Compound (SMILES): O=C(N/N=C/c1ccsc1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: ADKQJBFTTDCCNN-WSDLNYQXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.43, ALogP 4.12, HBA 5, HBD 1, PSA 67.24, QED 0.44
Compound (SMILES): Nc1ncnc(Nc2ccc(Cl)cc2)n1
InChIKey: YRZQHIVOIFJEEE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.65, ALogP 1.85, HBA 5, HBD 2, PSA 76.72, QED 0.81
Compound (SMILES): CCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2OC(F)F)c(=O)n1CCCOC
InChIKey: SSWVXUHRIZUHRC-KLGIMIIGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.52, ALogP 1.97, HBA 7, HBD 1, PSA 93.35, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: MADCXGNPDBWPLM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.42, ALogP 4.44, HBA 3, HBD 3, PSA 83.8, QED 0.49
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2cc3c(-c4ccccc4)n[nH]c3s2)cc1
InChIKey: OSYFIVGHFZBFOD-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.49, ALogP 4.29, HBA 4, HBD 2, PSA 61.02, QED 0.55
Compound (SMILES): c1ccc2c(c1)OCC(c1nnc3c4c5c(sc4ncn13)CCCC5)O2
InChIKey: KUXDPBBIJNXFKL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 364.43, ALogP 3.73, HBA 7, HBD 0, PSA 61.54, QED 0.51
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(F)c1
InChIKey: NOXNBNYWEWJUTM-SNAWJCMRSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase R254A mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 167.14, ALogP 2.07, HBA 2, HBD 0, PSA 43.14, QED 0.5
Compound (SMILES): CC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1N
InChIKey: RZDNYNCXGHYUOC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.27, ALogP 1.23, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): Cc1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c(C)c1
InChIKey: OPOGDZANLATWGS-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 303.37, ALogP 3.49, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): CCc1ccc(/C(C)=N\Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GITOPQDBQPVBNB-ATVHPVEESA-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 283.33, ALogP 3.99, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): CC/N=C1/S/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)C(=O)N1CC
InChIKey: BHGYVGCYQCKBRO-VNSYZNKPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.54, ALogP 3.86, HBA 6, HBD 1, PSA 79.84, QED 0.57
Compound (SMILES): Cc1cccc(/N=C2/Sc3nc4c(C)c(C)ccc4cc3CN2CCN2CCOCC2)c1
InChIKey: FRJAILGXXXSCHA-CYYJNZCTSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.62, ALogP 5.09, HBA 5, HBD 0, PSA 40.96, QED 0.56
Compound (SMILES): C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12
InChIKey: MACAZAICUYXHTF-WQRHYEAKSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 294.31, ALogP 3.91, HBA 4, HBD 2, PSA 83.32, QED 0.43
Compound (SMILES): O=C(O)Cn1c2ccccc2c2nc3ccccc3nc21
InChIKey: FGDLTDGMACYSMB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 277.28, ALogP 2.82, HBA 4, HBD 1, PSA 68.01, QED 0.61
Compound (SMILES): O=C1NCc2c(Br)cccc21
InChIKey: TYRICULVJRGSTL-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 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 212.05, ALogP 1.69, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(c3ccccc3)C(=S)N/2C(=O)c2ccc(Cl)cc2)cc1
InChIKey: USQMHIHTNWBJRO-QPNRKFHMSA-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 555.06, ALogP 7.06, HBA 6, HBD 0, PSA 66.73, QED 0.24
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)cc1
InChIKey: IOJNPSPGHUEJAQ-FOCLMDBBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as kynuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 226.28, ALogP 3.56, HBA 4, HBD 0, PSA 40.85, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C(=O)N(C3CCCCC3)C3CCCCC3)no2)cc1
InChIKey: RFMKOOPRTSYQNO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.5, ALogP 5.46, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cn1
InChIKey: ZKLJKKASNXVQBZ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 343.78, ALogP 2.45, HBA 7, HBD 3, PSA 110.75, QED 0.66
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])c2ccccc2n1
InChIKey: SQIVBEQXVLRKHY-CTJCDZIUSA-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 452.47, ALogP 5.25, HBA 6, HBD 1, PSA 106.72, QED 0.23
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1
InChIKey: UINMUNMSVHZTGM-FGZCRSDWSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 4133 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1306.78
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: SZXLLFMXEKZWSA-LICLKQGHSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 11407 nM (pChEMBL 4.940000057220459)
Descriptors: MW 280.29, ALogP 3.52, HBA 4, HBD 2, PSA 83.32, QED 0.44
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2coc3ncnc(N)c23)cc1
InChIKey: ISVHLTLEHRZKJC-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.39, ALogP 4.42, HBA 5, HBD 3, PSA 106.07, QED 0.5
Compound (SMILES): COc1cccc(NC(=S)N/N=C2/CCCCc3ccccc32)c1
InChIKey: QIXVLLKJHLHITP-UZYVYHOESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.46, ALogP 4.11, HBA 3, HBD 2, PSA 45.65, QED 0.5