lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1csc2ccc(=O)[nH]c12
InChIKey: DMQKMONSEGVAJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 209.23, ALogP 1.38, HBA 4, HBD 1, PSA 59.16, QED 0.72
Compound (SMILES): CSc1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1
InChIKey: OMFCAHNZXJTJSI-MHWRWJLKSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 286.36, ALogP 3.55, HBA 4, HBD 2, PSA 61.69, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)C(=O)Nc1ccc(C)c(Cl)c1)c1ccncc1
InChIKey: XTLZLSQUNGZDGM-RGVLZGJSSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 330.78, ALogP 2.52, HBA 4, HBD 2, PSA 83.45, QED 0.52
Compound (SMILES): C/C(=N\Nc1nc(C)c(C)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: DVOGJPWCPGSLQT-OQLLNIDSSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 290.35, ALogP 3.5, HBA 6, HBD 1, PSA 80.42, QED 0.53
Compound (SMILES): NC(=O)c1ccccc1/N=C/c1ccccc1
InChIKey: WTYSPZVEJRBEAA-MHWRWJLKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.26, ALogP 2.54, HBA 2, HBD 1, PSA 55.45, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc3ccc(N4CCCCC4)nn23)c1
InChIKey: JEYOQYMSSQZLJL-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 324.34, ALogP 2.69, HBA 7, HBD 0, PSA 89.46, QED 0.54
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cccc(F)c1
InChIKey: SBFPHSVZEXSHTL-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 412.43, ALogP 4.26, HBA 5, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccccc3F)C(=O)c3ccccc32)cc1
InChIKey: LWAKZCIYRXJCJV-LHLOQNFPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.45, ALogP 3.89, HBA 5, HBD 2, PSA 112.9, QED 0.61
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21
InChIKey: HMBDNAGIIDHKKM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.54, ALogP 4.39, HBA 8, HBD 1, PSA 95.28, QED 0.43
Compound (SMILES): O=c1cc(-c2ccncc2)nc(NCc2cc(F)cc(F)c2)[nH]1
InChIKey: HZGYSSZTTMUCJE-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 314.3, ALogP 2.72, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2O)sc2c1CCCCC2
InChIKey: KXIQFZGBSQNPCA-WSDLNYQXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.5, ALogP 2.99, HBA 7, HBD 3, PSA 117.09, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2ccc(OCCC(=O)O)cc2)n1
InChIKey: XBDMVBZCUOVOQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.54, ALogP 5, HBA 6, HBD 2, PSA 110.52, QED 0.27
Compound (SMILES): COc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)c(OC)c1
InChIKey: QUZYEJUYJAWLOF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 2.05, HBA 7, HBD 2, PSA 89.55, QED 0.64
Compound (SMILES): Fc1cccc(CNc2ncnc3[nH]cnc23)c1
InChIKey: YCDLTWDQNHQKPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 243.25, ALogP 2.1, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)Nc2ccccc2)cc1
InChIKey: QZDQIDWYIFEOFP-XMHGGMMESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.4, ALogP 3.69, HBA 3, HBD 2, PSA 56.73, QED 0.63
Compound (SMILES): Cn1cc(/C=N/n2cnc3scc(-c4ccccc4)c3c2=O)c2ccccc21
InChIKey: UTIFKYHFPMYVDS-BHGWPJFGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.46, ALogP 4.5, HBA 6, HBD 0, PSA 52.18, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1C
InChIKey: VQVNQUVGIDYCOK-UQQQWYQISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.53, ALogP 3.78, HBA 6, HBD 1, PSA 105.14, QED 0.66
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: SSYRQEZOOHPBDK-ZVHZXABRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.41, ALogP 4.28, HBA 6, HBD 2, PSA 117.72, QED 0.29
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: UWQBVYXTLXNIOO-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 > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccc(O)cc3)n2)cc1
InChIKey: GZNPUNBLLSKMIS-YBFXNURJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 402.5, ALogP 3.21, HBA 7, HBD 2, PSA 94.89, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2ccccc2)c(F)c1
InChIKey: YSUXHUABPAFZBB-OQLLNIDSSA-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 259.24, ALogP 3.18, HBA 4, HBD 1, PSA 67.53, QED 0.52
Compound (SMILES): COc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)/C=C/c1ccccc1
InChIKey: JQMZJYVOJMBTLY-SMVGYKGESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 416.28, ALogP 2.74, HBA 4, HBD 2, PSA 79.79, QED 0.41
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1cc2c(s1)-c1ccccc1CC2
InChIKey: DMVZMSOAKWAAIL-WSDLNYQXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.87, ALogP 4.93, HBA 3, HBD 1, PSA 41.46, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc(/C=N/c3ccc(O)cc3)c(O)o2)cc1
InChIKey: ORCVKYMYEWELEN-VCHYOVAHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.31, ALogP 3.81, HBA 5, HBD 2, PSA 78.85, QED 0.72
Compound (SMILES): O=c1/c(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)sc2nc3ccccc3n12
InChIKey: AUGLTWDBBOMCGG-AWNIVKPZSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 55925 nM (pChEMBL 4.251999855041504)
Descriptors: MW 384.33, ALogP 1.98, HBA 9, HBD 1, PSA 140.88, QED 0.42
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C\c2c[nH]c3ccccc23)c1
InChIKey: YLOLBBPMZQHOFW-NHDPSOOVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.37, ALogP 3.04, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: KYCXKIJFPCVASP-YBFXNURJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 43090 nM (pChEMBL 4.369999885559082)
Descriptors: MW 351.32, ALogP 4, HBA 6, HBD 2, PSA 117.97, QED 0.39
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CSc2cc(C)nc3c(OC)cccc23)c1
InChIKey: GGCRKMQLXAUCJH-FSJBWODESA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 10720 nM (pChEMBL 4.96999979019165)
Descriptors: MW 425.51, ALogP 3.81, HBA 7, HBD 1, PSA 82.04, QED 0.34
Compound (SMILES): C/C(=N\NC(N)=S)C12CC3CC(CC(C3)C1)C2
InChIKey: KJYYVKYSBVQXBM-OVCLIPMQSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 251.4, ALogP 2.41, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1
InChIKey: YJZNEIPVEUICFN-ZVHZXABRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.31, ALogP 4.47, HBA 4, HBD 2, PSA 79.79, QED 0.43
Compound (SMILES): C/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1
InChIKey: UNEUVJKBKMVWKT-ASFOJOQISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.35, ALogP 2.63, HBA 7, HBD 2, PSA 83.25, QED 0.58
Compound (SMILES): CC(=O)CC1OC(O)=C(Br)/C1=N/Cc1ccccc1
InChIKey: SBNJLCBBGREMIN-DTQAZKPQSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.17, ALogP 3.13, HBA 4, HBD 1, PSA 58.89, QED 0.93
Compound (SMILES): COCOc1cccc(OCOC)c1-c1ccc(NS(C)(=O)=O)cc1C(=O)OC
InChIKey: YYPKOMNJRZRWIC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.46, ALogP 2.48, HBA 8, HBD 1, PSA 109.39, QED 0.46
Compound (SMILES): O=c1[nH]n2ccccc2c1Br
InChIKey: UVTOQVBDNLWPLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 213.03, ALogP 1.39, HBA 2, HBD 1, PSA 37.27, QED 0.7
Compound (SMILES): Cn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)nnc1-c1ccc(Cl)cc1
InChIKey: HSXDVXSIMYPYTJ-QGMBQPNBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.91, ALogP 3.35, HBA 9, HBD 1, PSA 115.31, QED 0.26
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12
InChIKey: QIRNGGUFFRZXIW-WYMPLXKRSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 387.45, ALogP 2.97, HBA 7, HBD 2, PSA 111.08, QED 0.51
Compound (SMILES): COC(=O)c1cc2c(-c3cccc(F)c3)cncc2s1
InChIKey: KYUYCTKUEHJRCI-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.31, ALogP 3.89, HBA 4, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): CCc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2[nH]ccc12
InChIKey: FOXLXMLEOCIUHE-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.85, ALogP 3.75, HBA 5, HBD 2, PSA 66.07, QED 0.74
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1ccccn1
InChIKey: RJWORGFBUGFUNZ-OQLLNIDSSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 254.32, ALogP 3.14, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: VCZTWXNAYBPWAJ-UZWMFBFFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 501.59, ALogP 5.16, HBA 7, HBD 1, PSA 88.3, QED 0.26
Compound (SMILES): O=c1cc(-c2cccc(F)c2)[nH]c2c(-c3ccc(F)cc3)cnn12
InChIKey: QQXBOOIPHBWOGC-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.3, ALogP 3.63, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1[nH]c2ccc(Br)cc2c1-c1ccccc1
InChIKey: PNONYGHUKJNYMH-MZJWZYIUSA-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 457.33, ALogP 5.84, HBA 2, HBD 3, PSA 73.04, QED 0.23
Compound (SMILES): COc1cccc(CNC(=O)c2cnc(-c3ccncc3)nc2)c1
InChIKey: XRAMQMPTFUGPMI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.35, ALogP 2.48, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): COc1ccc(/C=N/Nc2snc(SC)c2C#N)cc1OC
InChIKey: ZBKLKXXWAJJABZ-LZYBPNLTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 334.43, ALogP 3.2, HBA 8, HBD 1, PSA 79.53, QED 0.5
Compound (SMILES): Br.O=C(O)c1csc(N/N=C/c2ccc(Br)cc2)n1
InChIKey: HKDBHECAFVSGKP-CMZQJCRFSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 326.18, ALogP 3.05, HBA 5, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): Br.CN(C)c1n/c(=N/Cc2ccco2)ss1
InChIKey: VVZWMEHUXGPOIY-DQMXGCRQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 241.34, ALogP 1.96, HBA 6, HBD 0, PSA 41.63, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N\NS(=O)(=O)c2ccc(F)cc2)o1
InChIKey: JVHDYNCSHJVUTP-QPEQYQDCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.27, ALogP 1.64, HBA 6, HBD 1, PSA 114.81, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(C)c2)c1
InChIKey: HCNIBOQWDVOZKF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.47, ALogP 5.17, HBA 2, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccsc1
InChIKey: SJYGUKHFZCOYMF-SFQUDFHCSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.75, ALogP 3.58, HBA 5, HBD 1, PSA 65.25, QED 0.53
Compound (SMILES): COc1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NCc2ccco2)cc1OC
InChIKey: ZDUOZWYRPXJTPD-LCUIJRPUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.45, ALogP 4.21, HBA 7, HBD 1, PSA 95.43, QED 0.47
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc(N)c1C#N
InChIKey: IYHNFVWLUSPIBF-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.41, ALogP 0.51, HBA 7, HBD 3, PSA 161.19, QED 0.66
Compound (SMILES): C/C(=N/NC(N)=S)c1ccc(Br)s1
InChIKey: XBLYFFCQPGMTDA-WMZJFQQLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 278.2, ALogP 2.07, HBA 3, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(N)n2c(sc(=Cc3cccs3)c2=O)=C(C(N)=O)C1c1cccs1
InChIKey: ZQVQTUFEKLITNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.57, ALogP 0.99, HBA 9, HBD 2, PSA 117.41, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3[nH]2)c(O)cc1O
InChIKey: XEZBAUXNVJCZGE-VIZOYTHASA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Caspase 3/7 Activation. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.27, ALogP 2.33, HBA 7, HBD 4, PSA 136.67, QED 0.33
Compound (SMILES): CC(C)Cn1c(N)nc2c(F)cc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21
InChIKey: AKWVKIGCMCHYJT-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 423.49, ALogP 5.6, HBA 6, HBD 1, PSA 61.14, QED 0.41
Compound (SMILES): C=CCNC(=S)N/N=C(\C)c1ccc(OC)cc1
InChIKey: BBNMGAAYWJNSLK-XNTDXEJSSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 263.37, ALogP 2.07, HBA 3, HBD 2, PSA 45.65, QED 0.37
Compound (SMILES): Brc1cc2c(cc1/C=N/Nc1nc3ccccc3s1)OCO2
InChIKey: JAMQSPIXOWEZEX-REZTVBANSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.24, ALogP 4.23, HBA 6, HBD 1, PSA 55.74, QED 0.55
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccs1
InChIKey: BXQCXQRAXFXMMD-CXUHLZMHSA-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). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67574 nM (pChEMBL 4.170000076293945)
Descriptors: MW 283.36, ALogP 3.3, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): NC(=O)c1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cncc2s1
InChIKey: DWHOVKRIZFMOSJ-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 390.31, ALogP 5.1, HBA 3, HBD 1, PSA 55.98, QED 0.62
Compound (SMILES): Cc1ccc(F)c(-c2ccc3nnc(N)n3c2)c1
InChIKey: XLXFTYZLDQSWSY-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 242.26, ALogP 2.43, HBA 4, HBD 1, PSA 56.21, QED 0.71
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/C(Cl)=C/c1ccccc1
InChIKey: DFPYIYOVIRULML-CVRKYSSXSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 330.8, ALogP 3.94, HBA 6, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): c1ccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)cc1
InChIKey: FMPKTXNCNJCHCC-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 301.35, ALogP 3.63, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): OCCCn1cnc(-c2ccccc2)c1-c1ccncc1
InChIKey: ULSIWAGDPRIVCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.34, ALogP 2.99, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): COc1cc(C=C(C#N)c2n[nH]c(N)c2C#N)ccc1O
InChIKey: WCAKSXQRFBVWDG-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 281.28, ALogP 1.64, HBA 6, HBD 3, PSA 131.74, QED 0.73
Compound (SMILES): CC(C)Nc1nccc(Nc2ncc(-c3ccccc3)s2)n1
InChIKey: KVXUSGCDEMAYHI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.41, ALogP 4.16, HBA 6, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1cccs1
InChIKey: IBHLZSUIUYTRFR-LFIBNONCSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 289.43, ALogP 3.14, HBA 3, HBD 2, PSA 36.42, QED 0.52
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOCC5CC5)c4)n[nH]c2-3)CC1
InChIKey: UTQPKPHUIMHAAN-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 458.63, ALogP 4.23, HBA 5, HBD 1, PSA 44.39, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(N)cc2)c2cnoc12
InChIKey: PZZGDHAAAAALDY-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 240.26, ALogP 3.09, HBA 4, HBD 1, PSA 61.28, QED 0.7
Compound (SMILES): CC(C)(C)Oc1cc(-c2ccncc2)cc2[nH]nc(N)c12
InChIKey: OQHALFBQFMAXFZ-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 282.35, ALogP 3.38, HBA 4, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1ccncc1
InChIKey: FGPBIVINUBCOLK-REZTVBANSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 399.04, ALogP 3.08, HBA 4, HBD 2, PSA 74.58, QED 0.62
Compound (SMILES): NCCCOc1cc2c(c(-c3ccc(Nc4nc5ccc(Cl)cc5o4)cc3)c1)CNC2=O
InChIKey: KXPWWMPXNUOYOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 448.91, ALogP 4.86, HBA 6, HBD 3, PSA 102.41, QED 0.35
Compound (SMILES): Nc1nc2ncc(-c3ccccc3)cn2n1
InChIKey: YQXQYKCOLFIDGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 211.23, ALogP 1.37, HBA 5, HBD 1, PSA 69.1, QED 0.66
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1c[nH]c2ccccc12
InChIKey: QKWVMNHEYIXJMJ-VCHYOVAHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.31, ALogP 3.49, HBA 3, HBD 3, PSA 68.86, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(/C(=N/O)c3ccccc3)c(C)c12
InChIKey: WBWJDMXUCAMBSQ-DYTRJAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.34, ALogP 4.38, HBA 5, HBD 1, PSA 75.94, QED 0.26
Compound (SMILES): Cc1nsc2[nH]cc(C(=O)O)c(=O)c12
InChIKey: OVAOLAMUWIEEIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 210.21, ALogP 0.99, HBA 4, HBD 2, PSA 83.05, QED 0.73
Compound (SMILES): O=C(N/N=C/c1ccccc1F)c1cc2c(ccc3ccccc32)o1
InChIKey: VFHJRRJULULMQH-WSDLNYQXSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 332.33, ALogP 4.49, HBA 3, HBD 1, PSA 54.6, QED 0.44
Compound (SMILES): Clc1cc(Nc2nc(NC3CC3)c3sccc3n2)ccc1N1CCOCC1
InChIKey: AMEJAXGXJBKLDC-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.92, ALogP 4.5, HBA 7, HBD 2, PSA 62.31, QED 0.66
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2ccc(N3CC4COCC4C3)cc12
InChIKey: VEZQCXWMPWTPJL-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.42, ALogP 2.75, HBA 6, HBD 2, PSA 92.27, QED 0.73
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)c1
InChIKey: JJTYLBBKGQOISV-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 454.49, ALogP 4.14, HBA 7, HBD 2, PSA 106.95, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C(=Cc1c[nH]cn1)C(=O)N2
InChIKey: QNUKRWAIZMBVCU-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 241.25, ALogP 1.91, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): COCCN(C)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: JOSAUBBWIOXPSJ-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 499.62, ALogP 5.69, HBA 5, HBD 2, PSA 88.49, QED 0.34
Compound (SMILES): COc1ccccc1/C=N/NC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: JEZAMMVGHIZXRH-KEBDBYFISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 380.23, ALogP 3.48, HBA 4, HBD 2, PSA 79.79, QED 0.46
Compound (SMILES): Cc1cccc(Cl)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)NCCOCCOCCN)[nH]c12
InChIKey: IXUVJFBUVNKVQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 600.16, ALogP 6.68, HBA 5, HBD 3, PSA 98.6, QED 0.12
Compound (SMILES): O=C(Nc1nc2c(O)cccc2s1)Nc1ccccc1-c1ccccc1
InChIKey: FWQLGWJRPGEROE-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.43, ALogP 5.31, HBA 4, HBD 3, PSA 74.25, QED 0.46
Compound (SMILES): Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(-n2nc3ccc(N)nc3n2)cc1
InChIKey: GZAQDFYUURXJSL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 268.28, ALogP 1.36, HBA 6, HBD 2, PSA 98.72, QED 0.73
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): CCOCC(C)Oc1cccc2[nH]nc(N)c12
InChIKey: NKBWVNORZJNFAW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 235.29, ALogP 1.95, HBA 4, HBD 2, PSA 73.16, QED 0.83
Compound (SMILES): COc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1O
InChIKey: CCGVPHHVIDJTAS-YIXHJXPBSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.24, ALogP 2.36, HBA 6, HBD 1, PSA 62.13, QED 0.66
Compound (SMILES): COc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(N)=O
InChIKey: YSHJWLHOMKRSRH-ZPHPHTNESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.31, ALogP 2.48, HBA 5, HBD 2, PSA 98.05, QED 0.78
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2
InChIKey: MFDQMEXYSHRTRS-NZMUFIEBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 51060 nM (pChEMBL 4.289999961853027)
Descriptors: MW 419.51, ALogP 1.67, HBA 8, HBD 1, PSA 96.73, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccc2ccccc2n1
InChIKey: NGHPFFZNDYPKNE-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 317.39, ALogP 4.09, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): Cn1c(N)nc2sc(C(N)=O)cc21
InChIKey: NZYKZHPKVOMUTF-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 196.24, ALogP 0.32, HBA 5, HBD 2, PSA 86.93, QED 0.69
Compound (SMILES): O=C(C/C=N\OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1
InChIKey: KWEBIGGBKUVPKA-ZDLGFXPLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10100 nM (pChEMBL 4.995999813079834)
Descriptors: MW 392.21, ALogP 3.89, HBA 5, HBD 1, PSA 93.83, QED 0.44
Compound (SMILES): Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1c(O)ccc2ccccc12
InChIKey: XYHVQMMOVKMGEY-LPYMAVHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.39, ALogP 3.35, HBA 6, HBD 1, PSA 80.37, QED 0.57
Compound (SMILES): COc1cc(-c2nc3ccccn3c2/N=C/c2cc(OC)c(O)cc2Cl)ccc1O
InChIKey: JBPJQHYZRVRIEB-WYMPLXKRSA-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 423.86, ALogP 4.83, HBA 7, HBD 2, PSA 88.58, QED 0.45
Compound (SMILES): CC(C)n1cc(/C=N/NC(=O)COc2cccc3cccnc23)c2ccccc21
InChIKey: AWYXHNREZVNEHP-DHRITJCHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.46, ALogP 4.3, HBA 5, HBD 1, PSA 68.51, QED 0.4
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 286.38, ALogP 2.66, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): CC/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1ccccn1
InChIKey: UJJBDPNIXIBLCW-KVPOIBJCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.4, ALogP 3.55, HBA 5, HBD 0, PSA 42.54, QED 0.68