lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2csc(/C(C#N)=C(\O)CSc3nccn3C)n2)cc1OC
InChIKey: NZHFSGBXQZQSNV-SQFISAMPSA-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 414.51, ALogP 4.15, HBA 9, HBD 1, PSA 93.19, QED 0.35
Compound (SMILES): COc1cc(Br)cc(/C=N/NC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O
InChIKey: BKBZUYLYUUBWOV-GZIVZEMBSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92443 nM (pChEMBL 4.033999919891357)
Descriptors: MW 476.21, ALogP 3.78, HBA 6, HBD 2, PSA 114.06, QED 0.37
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)O)cc3)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: WZPMXNLVZLIWBV-VHOCVAHHSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684]
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 527.6, ALogP 5.49, HBA 6, HBD 2, PSA 104.22, QED 0.28
Compound (SMILES): NC(COc1cncc(-c2ccc3c(c2)C(=Cc2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: BSFNGHCTZDCQBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 476.54, ALogP 5.26, HBA 5, HBD 3, PSA 106.17, QED 0.28
Compound (SMILES): O=C(CCl)c1c[nH]c(/C=N/Nc2ccccc2Cl)c1
InChIKey: XRXQJMKAKRYOKW-CAOOACKPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.16, ALogP 3.54, HBA 3, HBD 2, PSA 57.25, QED 0.38
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc(N2CCOCC2)cc1
InChIKey: WMVBVNPRMFBNND-LFIBNONCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.41, ALogP 1.34, HBA 4, HBD 2, PSA 48.89, QED 0.5
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccn3c2/N=C/c2ccc(Br)cc2)cc1
InChIKey: SOWHRDMSYCTZHO-BUVRLJJBSA-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 419.33, ALogP 5.58, HBA 4, HBD 0, PSA 32.9, QED 0.4
Compound (SMILES): CC1=C/C(=C(\c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O
InChIKey: HJZFRHKAXRLQSG-RGEXLXHISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 540.23, ALogP 5.32, HBA 4, HBD 2, PSA 91.67, QED 0.51
Compound (SMILES): O=C1NC(=S)SC1=C1C(=O)Nc2ccc(Br)cc21
InChIKey: FYYNFIZWOMBUTO-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 341.21, ALogP 2.26, HBA 4, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): O=C1Nc2cc(CCOc3ccc(N4CCOCC4)cc3)ccc2Nc2cc(-c3cn(Cc4cc(F)c(F)c(F)c4)c4cnccc34)ccc21
InChIKey: PHMQDWBSDYUPSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 675.71, ALogP 7.94, HBA 7, HBD 2, PSA 80.65, QED 0.16
Compound (SMILES): CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(OCC(F)(F)F)nccn23)n1
InChIKey: HUXSWYWELGEQNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.46, ALogP 4.36, HBA 8, HBD 2, PSA 97.46, QED 0.35
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2c(F)ccc(F)c12
InChIKey: ZAEAGGGBPKOFMY-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 368.27, ALogP 4.57, HBA 3, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): CNC(=O)N1CCN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1
InChIKey: YGJKHDBRTOPTNK-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.54, ALogP 2.64, HBA 6, HBD 2, PSA 110.17, QED 0.43
Compound (SMILES): O=C(N/N=C/c1sc2ccccc2c1O)c1ccccc1
InChIKey: WZAIYIJVMUBWDP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.35, ALogP 3.37, HBA 4, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): Nc1n[nH]c2ncc(Br)cc12
InChIKey: SSNUTEUZXZIYTB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 213.04, ALogP 1.3, HBA 3, HBD 2, PSA 67.59, QED 0.69
Compound (SMILES): C=C(C)C(=O)O[C@H]1C/C(C)=C\C(=O)/C=C(\C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]21
InChIKey: LXINRHXYVUTAMQ-VZTPXQGASA-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 346.38, ALogP 1.8, HBA 6, HBD 1, PSA 89.9, QED 0.61
Compound (SMILES): CC(O)Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: XHORJSJFHVABEA-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 502.58, ALogP 5.57, HBA 7, HBD 4, PSA 118.09, QED 0.24
Compound (SMILES): O=c1[nH]nc2c(-c3ccccc3)cccn12
InChIKey: OUSSSZVHVQKXGY-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 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 211.22, ALogP 1.69, HBA 3, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): O=C1NCc2ccc(-c3ccc(Cl)cc3)cc21
InChIKey: MGHVIFHVMLXSSM-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 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 243.69, ALogP 3.25, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1cccc(/N=c2\oc3ccc(OC)cc3cc2-c2nc3ccccc3[nH]2)c1
InChIKey: BWKCCZSYOZNDJF-IZHYLOQSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67531 nM (pChEMBL 4.170000076293945)
Descriptors: MW 397.43, ALogP 5.23, HBA 5, HBD 1, PSA 72.64, QED 0.45
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(-c2ccc3ccccc3c2)n1
InChIKey: VBILMRWSCQMTGR-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 302.34, ALogP 3.31, HBA 4, HBD 2, PSA 91.8, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cncc3sc(C(N)=O)cc23)cc1
InChIKey: NHEQNFWGPSKRMJ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.43, ALogP 2.86, HBA 5, HBD 1, PSA 90.12, QED 0.79
Compound (SMILES): CSc1c[nH]c2ncnc(NCCCO)c12
InChIKey: MMMPFWNSQKXKDX-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 238.32, ALogP 1.47, HBA 5, HBD 3, PSA 73.83, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccccn1
InChIKey: RRBXZXCHWSJSNV-LZYBPNLTSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 269.26, ALogP 1.57, HBA 5, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)ccc1OCC(=O)O
InChIKey: VBJGTPSNFOGRFY-WKULSOCRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID435024]
Measurement: IC50 = 4829.18 nM (pChEMBL 5.320000171661377)
Descriptors: MW 530.61, ALogP 5.49, HBA 8, HBD 3, PSA 122.14, QED 0.17
Compound (SMILES): O=C(N/N=C/C=C\c1ccco1)c1ccccn1
InChIKey: HANYBAJJUQPCHB-WURXWAMFSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.25, ALogP 2.1, HBA 4, HBD 1, PSA 67.49, QED 0.66
Compound (SMILES): CC(C)n1c(-c2ccco2)cs/c1=N/c1cccnc1
InChIKey: AYBQXRYOEQODMM-BMRADRMJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.37, ALogP 4.02, HBA 5, HBD 0, PSA 43.32, QED 0.73
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccccc1C
InChIKey: OBPOWEVMSNKZCM-ZCXUNETKSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 310.38, ALogP 3.65, HBA 4, HBD 0, PSA 49.74, QED 0.8
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC(CN)Cc4ccccc4)c3)cc12
InChIKey: GHPFQRTVUDXWCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.47, ALogP 4.13, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)cc1C
InChIKey: DKSNLQYRZJKYOC-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 389.48, ALogP 5.2, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/C(Br)=C/c1ccccc1
InChIKey: YIORIQKCVIHNAN-HNYPPXODSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.35, ALogP 4.89, HBA 6, HBD 2, PSA 71.75, QED 0.34
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)nc1
InChIKey: WMFVRSWPSFMZFZ-XFFZJAGNSA-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 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 264.16, ALogP 3.14, HBA 5, HBD 0, PSA 38.14, QED 0.74
Compound (SMILES): COc1cc(C=C(C#N)c2nc3cc(C)ccc3[nH]2)c(Br)cc1O
InChIKey: PNKALLUVKOKYHZ-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.23, ALogP 4.41, HBA 4, HBD 2, PSA 81.93, QED 0.66
Compound (SMILES): COc1ccc(C=C2SC(=Nc3ccccc3)NC2=O)cc1O
InChIKey: SQXSMLLCDWJNAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.38, ALogP 3.29, HBA 5, HBD 2, PSA 70.92, QED 0.85
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOc2c(F)cccc21
InChIKey: DBXGGXLBTWZXBB-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.38, ALogP 3.11, HBA 7, HBD 1, PSA 90.62, QED 0.47
Compound (SMILES): Cc1cn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc2c(C)n1
InChIKey: WIHAOLDOGQOGIU-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.48, ALogP 4.18, HBA 7, HBD 2, PSA 88.23, QED 0.47
Compound (SMILES): CC(C)Oc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: KBFBKKNSHPUFET-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.51, ALogP 4.35, HBA 8, HBD 2, PSA 97.46, QED 0.4
Compound (SMILES): CCNNc1cc(C)c(C#N)c2nc3ccccc3n12
InChIKey: PZWRTHWYVBLORC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 2.6, HBA 5, HBD 2, PSA 65.15, QED 0.71
Compound (SMILES): NCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)c1
InChIKey: OPLHMHMCXQXEQG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.52, ALogP 2.08, HBA 6, HBD 4, PSA 147.04, QED 0.33
Compound (SMILES): Fc1ccc(-c2nc3sccn3c2-c2ccncc2)cc1
InChIKey: PYDWRLNPMMKKCI-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 295.34, ALogP 4.26, HBA 4, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=C1C(Nc2ccc(O)cc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21
InChIKey: YXKCWSSSTBYFQS-XLNRJJMWSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.48, ALogP 3.82, HBA 6, HBD 2, PSA 95.83, QED 0.64
Compound (SMILES): CC(=O)c1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: IJRBJCMLWLFMIN-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 236.27, ALogP 3.43, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): Oc1ccc(/N=C/C=C/c2cccc(Br)c2)cc1-c1nc2ccccc2s1
InChIKey: AZIFYQDMFJNOQK-UAZDYKOFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 435.35, ALogP 6.85, HBA 4, HBD 1, PSA 45.48, QED 0.36
Compound (SMILES): CN(C)c1ccc(/N=C2\C(=O)N(C)c3cccc4c(O)c5ccccc5c2c34)cc1
InChIKey: UFNVWVLAJPJVLU-RWEWTDSWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.46, ALogP 4.86, HBA 4, HBD 1, PSA 56.14, QED 0.49
Compound (SMILES): Oc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XVNUURWWXPJMFN-KGENOOAVSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.36, ALogP 4.72, HBA 3, HBD 1, PSA 41.82, QED 0.69
Compound (SMILES): CC(=NNC(=N)N)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c3)c2)cc(C(C)=NNC(=N)N)c1
InChIKey: NKGLJTITEFZKAN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 708.8, ALogP 1.02, HBA 10, HBD 14, PSA 355.24, QED 0.07
Compound (SMILES): Cc1cc(O)nc2[nH]nc(-c3cccc(-c4ccc(C#N)cc4)c3)c12
InChIKey: TWZGZONUMONWKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.36, ALogP 4.18, HBA 4, HBD 2, PSA 85.59, QED 0.58
Compound (SMILES): O=C(N/N=C/c1sc2ccccc2c1O)c1cccc2ccccc12
InChIKey: LOTZOHATJFGRTL-CIAFOILYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  52890 nM (pChEMBL 4.2769999504089355)
Descriptors: MW 346.41, ALogP 4.52, HBA 4, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2cccc3sncc23)cc1)Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: JCZBWICLNFNCMR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.41, ALogP 6.77, HBA 3, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCc4cccc(F)c4)cc2NC3=O)ccc1O
InChIKey: OLVBAUVSICCWEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.5, ALogP 5.45, HBA 5, HBD 4, PSA 99.69, QED 0.3
Compound (SMILES): Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3c[nH]c4ccccc34)s2)cc1
InChIKey: PJGTWVUBLLWFFY-FOKLQQMPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.62, ALogP 4.86, HBA 7, HBD 2, PSA 83.03, QED 0.23
Compound (SMILES): c1ccc(C2CCc3[nH]ncc3C2)cc1
InChIKey: IKYYBGDSXDEYBE-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 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 198.27, ALogP 2.68, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): Cc1cc(O)ccc1-n1cc(C(=O)NN)c(=O)c2ccc(-c3ccncc3)cc21
InChIKey: QEWSTOOMTBAUAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.41, ALogP 2.67, HBA 6, HBD 3, PSA 110.24, QED 0.28
Compound (SMILES): CCc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1
InChIKey: ZIVDOOQUJQJBDA-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GPRK5
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.34, ALogP 4.86, HBA 3, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: PDMUGYOXRHVNMO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.39, ALogP 1.67, HBA 9, HBD 1, PSA 107.43, QED 0.5
Compound (SMILES): Oc1ccc2nc(-c3ccc(Sc4ccc(-c5nc6ccc(O)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIKey: RUPJOKGREQMQSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.52, ALogP 6.34, HBA 5, HBD 4, PSA 97.82, QED 0.25
Compound (SMILES): Cc1cc(OC2CCCC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: NJKBCVHYFWYIIQ-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EEF2K
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.83, ALogP 4.28, HBA 5, HBD 2, PSA 99.93, QED 0.84
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1Cl)c1ccccc1F
InChIKey: FXXMEMJTLOATRB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 626.12, ALogP 7.14, HBA 9, HBD 2, PSA 96.68, QED 0.19
Compound (SMILES): Nc1ncnc(Nc2cc(CNC(=O)C(F)(F)F)c(O)c(-c3ccc(Cl)cc3)c2)n1
InChIKey: IUUVJFSKAMMCEA-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EEF2K
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.8, ALogP 3.4, HBA 7, HBD 4, PSA 126.05, QED 0.45
Compound (SMILES): CCN(CC)CC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: SEVCBWKJSOLMNQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.64, ALogP 6.19, HBA 5, HBD 3, PSA 83.28, QED 0.29
Compound (SMILES): Nc1ncnc2c1c(I)nn2C1OC(CO)C(O)C1O
InChIKey: BZFGDXJGWSIYQP-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.14, ALogP -1.38, HBA 9, HBD 4, PSA 139.54, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2cc(Br)c(Br)o2)cn1
InChIKey: WNSMTSGKDDWGPW-SOFYXZRVSA-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 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 387.03, ALogP 3.27, HBA 4, HBD 1, PSA 67.49, QED 0.65
Compound (SMILES): O=C(O)c1cc(C(=O)O)cc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)c1
InChIKey: DRCSRGIVTNLOSF-VCHYOVAHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.41, ALogP 3.11, HBA 7, HBD 2, PSA 122.11, QED 0.45
Compound (SMILES): CC(C)(C)CCOc1cc(-c2ccc(C(N)=O)cc2)cc2[nH]nc(N)c12
InChIKey: KQSQZFWRXUXPMI-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.44, ALogP 3.73, HBA 4, HBD 3, PSA 107.02, QED 0.65
Compound (SMILES): O=C(CCl)c1c[nH]c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIKey: DDWTUHATLIIVDQ-FRKPEAEDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.71, ALogP 2.7, HBA 7, HBD 2, PSA 143.53, QED 0.26
Compound (SMILES): CN(C)CCCCNC(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: AGSASGLZNILGCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 526.69, ALogP 6.04, HBA 5, HBD 3, PSA 91.29, QED 0.23
Compound (SMILES): CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2O)cc1
InChIKey: FPBAVBNDEYMNGH-XDHOZWIPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.35, ALogP 3.86, HBA 5, HBD 1, PSA 61.86, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C(C)C(=O)N(C)C)c5)cnc(N)c34)cc2)cc1
InChIKey: MULNSLQVKKUPJN-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 539.67, ALogP 6.01, HBA 7, HBD 3, PSA 118.17, QED 0.24
Compound (SMILES): c1cc2c(s1)CCc1cn[nH]c1-2
InChIKey: DKVMJCMHPQSNGP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 176.24, ALogP 2.24, HBA 2, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): CCc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: KKWLJUDRBFHJPA-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.46, ALogP 3.88, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): CC(=O)c1sc(N/N=C\c2ccc(Br)cc2)nc1C
InChIKey: HWMBTYOCHBSFDO-CHHVJCJISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.23, ALogP 3.86, HBA 5, HBD 1, PSA 54.35, QED 0.52
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIKey: DGVVZCKWBRQGCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 595.7, ALogP 4.71, HBA 8, HBD 3, PSA 125.79, QED 0.28
Compound (SMILES): O=c1[nH][nH]c2ccc(Br)cc12
InChIKey: LHZCARQYJVMUOK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 213.03, ALogP 1.62, HBA 1, HBD 2, PSA 48.65, QED 0.69
Compound (SMILES): CC(C)(O)c1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: PSDWYZBYMPNKSJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.27, ALogP 1.37, HBA 5, HBD 2, PSA 79.62, QED 0.71
Compound (SMILES): Cc1ccccc1-c1cccc2c1c(Nc1ccccc1)c(C(=O)O)n2CCCOc1cccc2ccccc12
InChIKey: IQIZCJIVSBDLES-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 526.64, ALogP 8.68, HBA 4, HBD 2, PSA 63.49, QED 0.19
Compound (SMILES): O=c1[nH]cc(I)c2nc(-c3ccccc3)cn12
InChIKey: HXILKBXYIZKOHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.12, ALogP 2.29, HBA 3, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): COc1cc(Br)cc(/C=N/NC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O
InChIKey: BKBZUYLYUUBWOV-GZIVZEMBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92443 nM (pChEMBL 4.033999919891357)
Descriptors: MW 476.21, ALogP 3.78, HBA 6, HBD 2, PSA 114.06, QED 0.37
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)O)cc3)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: WZPMXNLVZLIWBV-VHOCVAHHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 527.6, ALogP 5.49, HBA 6, HBD 2, PSA 104.22, QED 0.28
Compound (SMILES): NC(COc1cncc(-c2ccc3c(c2)C(=Cc2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: BSFNGHCTZDCQBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.54, ALogP 5.26, HBA 5, HBD 3, PSA 106.17, QED 0.28
Compound (SMILES): O=C(CCl)c1c[nH]c(/C=N/Nc2ccccc2Cl)c1
InChIKey: XRXQJMKAKRYOKW-CAOOACKPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.16, ALogP 3.54, HBA 3, HBD 2, PSA 57.25, QED 0.38
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccn3c2/N=C/c2ccc(Br)cc2)cc1
InChIKey: SOWHRDMSYCTZHO-BUVRLJJBSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.33, ALogP 5.58, HBA 4, HBD 0, PSA 32.9, QED 0.4
Compound (SMILES): CC1=C/C(=C(\c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O
InChIKey: HJZFRHKAXRLQSG-RGEXLXHISA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 540.23, ALogP 5.32, HBA 4, HBD 2, PSA 91.67, QED 0.51
Compound (SMILES): O=C1NC(=S)SC1=C1C(=O)Nc2ccc(Br)cc21
InChIKey: FYYNFIZWOMBUTO-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.21, ALogP 2.26, HBA 4, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): O=C1Nc2cc(CCOc3ccc(N4CCOCC4)cc3)ccc2Nc2cc(-c3cn(Cc4cc(F)c(F)c(F)c4)c4cnccc34)ccc21
InChIKey: PHMQDWBSDYUPSP-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 675.71, ALogP 7.94, HBA 7, HBD 2, PSA 80.65, QED 0.16
Compound (SMILES): CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(OCC(F)(F)F)nccn23)n1
InChIKey: HUXSWYWELGEQNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.46, ALogP 4.36, HBA 8, HBD 2, PSA 97.46, QED 0.35
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2c(F)ccc(F)c12
InChIKey: ZAEAGGGBPKOFMY-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 368.27, ALogP 4.57, HBA 3, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): CNC(=O)N1CCN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1
InChIKey: YGJKHDBRTOPTNK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.54, ALogP 2.64, HBA 6, HBD 2, PSA 110.17, QED 0.43
Compound (SMILES): O=C(N/N=C/c1sc2ccccc2c1O)c1ccccc1
InChIKey: WZAIYIJVMUBWDP-LICLKQGHSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 296.35, ALogP 3.37, HBA 4, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): Nc1n[nH]c2ncc(Br)cc12
InChIKey: SSNUTEUZXZIYTB-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 213.04, ALogP 1.3, HBA 3, HBD 2, PSA 67.59, QED 0.69
Compound (SMILES): C=C(C)C(=O)O[C@H]1C/C(C)=C\C(=O)/C=C(\C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]21
InChIKey: LXINRHXYVUTAMQ-VZTPXQGASA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.38, ALogP 1.8, HBA 6, HBD 1, PSA 89.9, QED 0.61
Compound (SMILES): CC(O)Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: XHORJSJFHVABEA-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 502.58, ALogP 5.57, HBA 7, HBD 4, PSA 118.09, QED 0.24
Compound (SMILES): O=c1[nH]nc2c(-c3ccccc3)cccn12
InChIKey: OUSSSZVHVQKXGY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 211.22, ALogP 1.69, HBA 3, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): O=C1NCc2ccc(-c3ccc(Cl)cc3)cc21
InChIKey: MGHVIFHVMLXSSM-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 243.69, ALogP 3.25, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(-c2ccc3ccccc3c2)n1
InChIKey: VBILMRWSCQMTGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 3.31, HBA 4, HBD 2, PSA 91.8, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cncc3sc(C(N)=O)cc23)cc1
InChIKey: NHEQNFWGPSKRMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.43, ALogP 2.86, HBA 5, HBD 1, PSA 90.12, QED 0.79
Compound (SMILES): CSc1c[nH]c2ncnc(NCCCO)c12
InChIKey: MMMPFWNSQKXKDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 238.32, ALogP 1.47, HBA 5, HBD 3, PSA 73.83, QED 0.54
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)ccc1OCC(=O)O
InChIKey: VBJGTPSNFOGRFY-WKULSOCRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule inhibitors of LYP via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1784, AID2126, AID2135, AID2140, AID2682, AID2686, AID435024, AID435027, AID449726, AID449727, AID488869, AID488871, AID488884]
Measurement: IC50 = 8707.55 nM (pChEMBL 5.059999942779541)
Descriptors: MW 530.61, ALogP 5.49, HBA 8, HBD 3, PSA 122.14, QED 0.17
Compound (SMILES): O=C(N/N=C/C=C\c1ccco1)c1ccccn1
InChIKey: HANYBAJJUQPCHB-WURXWAMFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.25, ALogP 2.1, HBA 4, HBD 1, PSA 67.49, QED 0.66
Compound (SMILES): CC(C)n1c(-c2ccco2)cs/c1=N/c1cccnc1
InChIKey: AYBQXRYOEQODMM-BMRADRMJSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 285.37, ALogP 4.02, HBA 5, HBD 0, PSA 43.32, QED 0.73
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccccc1C
InChIKey: OBPOWEVMSNKZCM-ZCXUNETKSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 310.38, ALogP 3.65, HBA 4, HBD 0, PSA 49.74, QED 0.8
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC(CN)Cc4ccccc4)c3)cc12
InChIKey: GHPFQRTVUDXWCC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.47, ALogP 4.13, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)cc1C
InChIKey: DKSNLQYRZJKYOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 389.48, ALogP 5.2, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/C(Br)=C/c1ccccc1
InChIKey: YIORIQKCVIHNAN-HNYPPXODSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.35, ALogP 4.89, HBA 6, HBD 2, PSA 71.75, QED 0.34
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)nc1
InChIKey: WMFVRSWPSFMZFZ-XFFZJAGNSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 264.16, ALogP 3.14, HBA 5, HBD 0, PSA 38.14, QED 0.74