lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1/N=C/c1ccc(O)cc1O
InChIKey: LAJWXUJCIIQPFK-AWQFTUOYSA-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 377.31, ALogP 2.79, HBA 7, HBD 2, PSA 133.34, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)cc1
InChIKey: VWASGXKHHQTKLJ-AFUMVMLFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.87, ALogP 4.62, HBA 5, HBD 2, PSA 92.93, QED 0.43
Compound (SMILES): O=C(N/N=C/C1CC=CCC1)c1ccccc1O
InChIKey: KBPHACZLQCYTHO-XNTDXEJSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 2.46, HBA 3, HBD 2, PSA 61.69, QED 0.49
Compound (SMILES): N#C/C(N=Nc1ccccc1O)=N/Nc1ccccc1O
InChIKey: AOBOENGQFGWLIJ-BHXCPLFDSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 3373 nM (pChEMBL 5.46999979019165)
Descriptors: MW 281.28, ALogP 3.13, HBA 6, HBD 3, PSA 113.36, QED 0.26
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIKey: JBZDQRYAZUFBTL-GIJQJNRQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 361.74, ALogP 2.78, HBA 6, HBD 1, PSA 103.06, QED 0.51
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)/c1=N\C(=O)c1cccnc1
InChIKey: GYPYMLWOKJUWOX-SLMZUGIISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.51, ALogP 2.31, HBA 9, HBD 0, PSA 117.15, QED 0.23
Compound (SMILES): O=C(CSc1nc2ccccc2o1)N/N=C/c1ccc(O)c(O)c1
InChIKey: HMUDYJJCLSVFJC-CAOOACKPSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 343.36, ALogP 2.48, HBA 7, HBD 3, PSA 107.95, QED 0.28
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1
InChIKey: AGJRXCFJPQXZKA-HUIFRNELSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54705 nM (pChEMBL 4.26200008392334)
Descriptors: MW 1162.54
Compound (SMILES): OCCC(Nc1nc2ccc(-c3ccncc3)cc2s1)c1ccccc1
InChIKey: HOBMVEVXDIOMDM-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 361.47, ALogP 4.89, HBA 5, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc2c(c1)CCc1sc3ncnc(N)c3c1-2
InChIKey: DCTBPIBEQFLAOQ-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 401.5, ALogP 4.99, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): Clc1ccccc1/C=C/c1ccnc2ccccc12
InChIKey: DVQQCTSFLJNTCY-MDZDMXLPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.74, ALogP 5.06, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cc1occc1C(=O)N/N=C/C=C/c1ccc(N(C)C)cc1
InChIKey: FBUNRXOKEMUEOJ-MFVXBXEFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.36, ALogP 3.08, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cnn3c(-c4ccccc4)ccnc23)c1
InChIKey: PDDNOJLLBVAHLR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.4, ALogP 3.67, HBA 6, HBD 1, PSA 77.75, QED 0.58
Compound (SMILES): CC(C)NC(=S)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIKey: YGRFQTPANYWCIP-WOJGMQOQSA-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 393.61, ALogP 4.07, HBA 6, HBD 2, PSA 52.55, QED 0.46
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1ccc(Cl)c(Cl)c1
InChIKey: VMWVYUDRQDYCBN-UFFVCSGVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 49780 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.31, ALogP 4.81, HBA 6, HBD 2, PSA 71.75, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1cccs1
InChIKey: FFVGRIFNASHCKX-DEDYPNTBSA-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 336.42, ALogP 4.09, HBA 4, HBD 1, PSA 50.69, QED 0.54
Compound (SMILES): Cn1c(SCC(=O)N/N=C/c2ccc(O)c(O)c2)nc2ccccc21
InChIKey: YTUONBJKSAPACR-GIJQJNRQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.41, ALogP 2.23, HBA 7, HBD 3, PSA 99.74, QED 0.28
Compound (SMILES): CN(C)CC(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: SLKCVFPEQGHNSI-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.94, ALogP 3.07, HBA 6, HBD 3, PSA 98.83, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2cc3c(cc2Br)OCO3)cc1
InChIKey: KOIOEOYEOXPWEI-IUXPMGMMSA-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 397.25, ALogP 2.8, HBA 5, HBD 1, PSA 76.99, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1cccc(Br)c1
InChIKey: GCIVUOPADWJTRM-VGOFMYFVSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.19, ALogP 3.18, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2\C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1
InChIKey: DMZUKUUYYIHXNG-YYADALCUSA-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 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 446.48, ALogP 4.06, HBA 5, HBD 2, PSA 112.9, QED 0.61
Compound (SMILES): Cc1cc2ncn(/N=C/c3ccc([N+](=O)[O-])o3)c2cc1C
InChIKey: SNJJEQAHOQSQCU-FRKPEAEDSA-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 284.28, ALogP 3.04, HBA 6, HBD 0, PSA 86.46, QED 0.42
Compound (SMILES): Clc1nc2ccccc2cc1/C=N/Nc1nc2ccccc2[nH]1
InChIKey: WDHRQCWTBYKJOT-VXLYETTFSA-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 321.77, ALogP 4.21, HBA 4, HBD 2, PSA 65.96, QED 0.34
Compound (SMILES): O=c1c(NCc2ccccc2F)c(Nc2ccncc2)c1=O
InChIKey: GPKQGYSDQQIJLW-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 > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.29, ALogP 2.17, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): Clc1ccc(N/N=C(\c2ccccc2)c2ccccn2)nc1
InChIKey: YHHFKWKMXWRVTJ-OQKWZONESA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) by alpha screen assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.77, ALogP 3.99, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1cc(Cl)ccc1O)c1ccc(Br)s1
InChIKey: LXQZUQKGQOUOEE-FRKPEAEDSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.66, ALogP 4.02, HBA 4, HBD 2, PSA 61.69, QED 0.63
Compound (SMILES): CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(CCN)nccn23)n1
InChIKey: UTMRCMCLMBDPNW-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.51, ALogP 2.92, HBA 8, HBD 3, PSA 114.25, QED 0.39
Compound (SMILES): Nc1nc(SCC(=O)Nc2ncccn2)nc2nc[nH]c12
InChIKey: MFHIORLTERCBNH-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.32, ALogP 0.46, HBA 8, HBD 3, PSA 135.36, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1cccc([N+](=O)[O-])c1
InChIKey: NPMWGRLXMPLNMQ-VGOFMYFVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.19, ALogP 3.18, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC3CSC3)cc2)cc1
InChIKey: OEQUYEPUISUVMJ-VCHYOVAHSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.48, ALogP 2.8, HBA 5, HBD 1, PSA 67.76, QED 0.63
Compound (SMILES): c1ccc(Cn2cc(-c3ccc4[nH]nc(-c5ccccc5)c4c3)nn2)cc1
InChIKey: AGYZUONRISUOIK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 351.41, ALogP 4.54, HBA 4, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): CN(Cc1cc(Cl)c(O)c2ncccc12)C1CCCCC1
InChIKey: JHYHWHUTTXJICB-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.82, ALogP 4.36, HBA 3, HBD 1, PSA 36.36, QED 0.92
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(Br)cc1.O=S(=O)(O)O
InChIKey: GQRYSBDPFDSUKG-LZMXEPDESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.19, ALogP 3.98, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3ccc4c(c3)OCO4)[nH]n2)cc1OC
InChIKey: JIBQRJDGJCIOLE-UFFVCSGVSA-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 394.39, ALogP 2.59, HBA 7, HBD 2, PSA 107.06, QED 0.49
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1
InChIKey: XZAYZAQTAXJVOT-KPKJPENVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.25, ALogP 0.09, HBA 9, HBD 2, PSA 148.43, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCOCC5)cnc(N)c34)cc2)c1
InChIKey: HKZKELVPGXJIMW-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 497.62, ALogP 5.18, HBA 6, HBD 3, PSA 92.51, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1
InChIKey: XKZINYYXWJEYEL-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 454.56, ALogP 5.9, HBA 6, HBD 3, PSA 97.86, QED 0.31
Compound (SMILES): CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)csc12
InChIKey: KNARVZUUCLIBGV-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.94, ALogP 5.2, HBA 5, HBD 4, PSA 109.14, QED 0.34
Compound (SMILES): CCCN(CCC)c1ccc(/C=C/c2ccc3cc(OCC)ccc3n2)cc1
InChIKey: BAXMFOTYCJGOCE-YRNVUSSQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 374.53, ALogP 6.43, HBA 3, HBD 0, PSA 25.36, QED 0.43
Compound (SMILES): NC(=S)N/N=C/c1ccccc1OCCSc1ccc(Cl)cc1
InChIKey: XHKYETSPFSDHAH-YBFXNURJSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.91, ALogP 3.68, HBA 4, HBD 2, PSA 59.64, QED 0.26
Compound (SMILES): COc1cc2cnc3c(c2cc1OC)C(=O)NC3=O
InChIKey: KTRGYJLQTZDGPX-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 258.23, ALogP 1.14, HBA 5, HBD 1, PSA 77.52, QED 0.82
Compound (SMILES): O=C1Nc2cc(-c3ccc(O)cc3)ccc2C1=Cc1ccc[nH]1
InChIKey: SDBOIBYRBWPIEL-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 302.33, ALogP 3.88, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): Cc1c(NC2CCC(N)CC2)nc2ccnn2c1Nc1ccc(F)c(Cl)c1
InChIKey: RVONHYLJCYPGQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.88, ALogP 4.26, HBA 6, HBD 3, PSA 80.27, QED 0.62
Compound (SMILES): Cc1cccc(-c2cccc3onc(N)c23)c1
InChIKey: ZBQOHMKSDBXJBL-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.26, ALogP 3.39, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2cccc(/C=N/NC3=NC(=O)C(CC(=O)O)S3)c2)cc1
InChIKey: QGRISHUEGBRCRW-RGVLZGJSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.49, ALogP 1.86, HBA 9, HBD 2, PSA 143.72, QED 0.34
Compound (SMILES): COc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2
InChIKey: UOVCGJXDGOGOCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.79, ALogP 4.75, HBA 4, HBD 2, PSA 62.3, QED 0.54
Compound (SMILES): CC/N=C1/S/C(=C/c2cc(C)n(-c3ccccn3)c2C)C(=O)N1CC
InChIKey: QUNPTKLUUPWEAK-ZIWPDZPSSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 2 (S1P2) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 354.48, ALogP 3.8, HBA 5, HBD 0, PSA 50.49, QED 0.78
Compound (SMILES): CC1=NC2=C(C(=O)CCC2)C(c2cc3c(cc2Br)OCO3)/C1=C(\O)OCCOC(C)C
InChIKey: HGOOQGKPUKXHGF-BSYVCWPDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 492.37, ALogP 4.95, HBA 7, HBD 1, PSA 86.58, QED 0.45
Compound (SMILES): C=CCNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: DLUXKEANXIDNTQ-MDWZMJQESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.31, ALogP 1.58, HBA 4, HBD 2, PSA 79.56, QED 0.28
Compound (SMILES): NC(COc1cncc(-c2ccc3c(c2)C(=Cc2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1
InChIKey: NWMPVMMGSHXANZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 436.52, ALogP 4.52, HBA 4, HBD 3, PSA 93.03, QED 0.37
Compound (SMILES): COc1cccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)c1
InChIKey: CYLGCMABIBXHIQ-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.46, ALogP 4.13, HBA 6, HBD 2, PSA 97.72, QED 0.43
Compound (SMILES): O=c1c(NCc2ccc(Cl)cc2)c(Nc2ccncc2)c1=O
InChIKey: LCKDESRGCHSHHO-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.74, ALogP 2.69, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CN(c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O)S(C)(=O)=O
InChIKey: MWYKOESKEDEXHN-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.47, ALogP 4.06, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CO/N=C\C(=N\Nc1ccc(OC)cc1)C(=O)c1ccccc1
InChIKey: LKNDICQRZVTUGV-XINTZDSYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.34, ALogP 2.98, HBA 6, HBD 1, PSA 72.28, QED 0.48
Compound (SMILES): CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)C(=O)O2)[C@](C)(O)C1
InChIKey: UYRDHEJRPVSJFM-VSWVFQEASA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus NS2B-NS3 serine protease expressed in mouse RAW 264.7 cells
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 630.82, ALogP 7.21, HBA 7, HBD 2, PSA 105.59, QED 0.13
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2c(Cl)cccc12
InChIKey: OUORNBBPANSKFS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.73, ALogP 4.95, HBA 3, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC
InChIKey: QKUQAJZGQJUVIU-VAWYXSNFSA-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 468.54, ALogP 3.72, HBA 8, HBD 2, PSA 119.51, QED 0.36
Compound (SMILES): CS(=O)(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: CNQGNADBGYCKKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.93, ALogP 2.95, HBA 6, HBD 3, PSA 112.66, QED 0.55
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cc(C)oc2C)cc1
InChIKey: YHURJBWRKUZKGY-CXUHLZMHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.31, ALogP 2.97, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc(Cl)s1
InChIKey: LPMLLEOMADJENW-LICLKQGHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.87, ALogP 3.79, HBA 3, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): Cc1ccc2nc(Nc3ccccc3)c(/C=N/O)c(=O)n2c1
InChIKey: WQAMFFJSEXOHTM-RQZCQDPDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 9961 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 2.55, HBA 6, HBD 2, PSA 78.99, QED 0.44
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)N/N=C/c1ccc2c(c1)OCO2
InChIKey: XZSAOYKGXIXKNQ-GIJQJNRQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.32, ALogP 1.91, HBA 6, HBD 3, PSA 100.38, QED 0.44
Compound (SMILES): Cc1sc2[nH]c(=O)n3nc(-c4ccncc4)nc3c2c1C
InChIKey: MONUZQWCBUZODF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MKNK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.34, ALogP 2.31, HBA 6, HBD 1, PSA 75.94, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: IEVNMZBVZZWMDL-LPYMAVHISA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 381.43, ALogP 3.38, HBA 5, HBD 4, PSA 111.02, QED 0.47
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c1CCC(/C=N/CCCN(CC)CC)=C2Sc1ccccc1
InChIKey: BQMGPIIJXGVJCJ-MTDXEUNCSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 513.73, ALogP 6.14, HBA 7, HBD 1, PSA 71, QED 0.21
Compound (SMILES): Clc1ccc(-c2nc(/C=N/N3CCOCC3)c3ccccn23)cc1
InChIKey: PJVOAZMVIYLJHI-DEDYPNTBSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 340.81, ALogP 3.32, HBA 5, HBD 0, PSA 42.13, QED 0.69
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)c(O)c1
InChIKey: QIYSLHWAFNWSNV-VCHYOVAHSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 302.76, ALogP 3.05, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Oc1ccc(/C=N/Nc2nccnc2Cl)cc1
InChIKey: AGLWYFYYLJIZHI-VIZOYTHASA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 248.67, ALogP 2.28, HBA 5, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)n1
InChIKey: ZEOQUGZCQLGFCM-ZAFJZLJTSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1218.65
Compound (SMILES): COc1cc(/C=N/NC(=S)NC2CC3C=CC2C3)cc(OC)c1OC
InChIKey: KTYWYQHDGYWPLM-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.47, ALogP 2.48, HBA 5, HBD 2, PSA 64.11, QED 0.35
Compound (SMILES): Cc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1
InChIKey: IEAMDIHJDSBRHO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.76, ALogP 4.04, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Nc1ncnc2c1C(=O)Nc1ccccc1N2
InChIKey: NKZVCOXZDFTYPG-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 227.23, ALogP 1.37, HBA 5, HBD 3, PSA 92.93, QED 0.63
Compound (SMILES): Cc1ccc2c(=O)c(/C=N/c3nc[nH]n3)coc2c1
InChIKey: RVWSKRAHTOOZAF-LHHJGKSTSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 254.25, ALogP 1.97, HBA 5, HBD 1, PSA 84.14, QED 0.71
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c3c(N)scc23)cc1
InChIKey: OBKQMYZOTJHQIJ-YSURURNPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.91, ALogP 3.46, HBA 8, HBD 2, PSA 111.6, QED 0.35
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)C2COc3ccccc3O2)c1O
InChIKey: CMNLICIZQKESAI-ZVBGSRNCSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 11065 nM (pChEMBL 4.960000038146973)
Descriptors: MW 385.38, ALogP 0.81, HBA 7, HBD 3, PSA 118.48, QED 0.5
Compound (SMILES): Fc1ccccc1-c1nnc(S)n1/N=C/c1c[nH]c2ccccc12
InChIKey: IXOTZSGJEWBTNQ-KEBDBYFISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10224 nM (pChEMBL 4.989999771118164)
Descriptors: MW 337.38, ALogP 3.74, HBA 5, HBD 2, PSA 58.86, QED 0.44
Compound (SMILES): Cc1cc2nnc(SCc3cn4ccccc4n3)n2c2ccccc12
InChIKey: QGOIQRQXIWSNJF-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 345.43, ALogP 4.13, HBA 6, HBD 0, PSA 47.49, QED 0.46
Compound (SMILES): CCCCCCCCCCCCOc1ccc(NC(=N)N)cc1NC(=N)N
InChIKey: QMMMGQKKOKYDMN-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 376.55, ALogP 4.6, HBA 3, HBD 6, PSA 133.03, QED 0.16
Compound (SMILES): Cc1cccc2cc(/C=N/NC(=O)c3ccccc3O)c(Cl)nc12
InChIKey: MHCNXCIYIHOJPW-KEBDBYFISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.78, ALogP 3.67, HBA 4, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): CCOC(=O)/C(=N\Nc1ncnc2ccccc12)c1ccc(OC)cc1
InChIKey: XQDSYNMIJYDVKM-XLNRJJMWSA-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 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.38, ALogP 3.02, HBA 7, HBD 1, PSA 85.7, QED 0.42
Compound (SMILES): CC(C)Cc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2[nH]ccc12
InChIKey: GQVOLDFSBVIZQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.9, ALogP 4.39, HBA 5, HBD 2, PSA 66.07, QED 0.68
Compound (SMILES): N#Cc1ncc2nc1OCC(O)C(O)COc1ccc(Cl)cc1NC(=O)N2
InChIKey: RIDCOBPCGROHQY-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 391.77, ALogP 1.14, HBA 8, HBD 4, PSA 149.62, QED 0.52
Compound (SMILES): Oc1ccccc1/C=N/Nc1ccnc(SCc2ccccc2)n1
InChIKey: ISXOKFUSLJHXNG-UDWIEESQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.42, ALogP 3.92, HBA 6, HBD 2, PSA 70.4, QED 0.31
Compound (SMILES): O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1/C=N/OCc1c(F)cccc1Cl
InChIKey: GPGVQOLLRJUXIH-JBQSXSRFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 536.27, ALogP 3.86, HBA 7, HBD 2, PSA 112.99, QED 0.23
Compound (SMILES): Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccccc1
InChIKey: UFLZRXQRCXPMRJ-RDRPBHBLSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.56, ALogP 5.38, HBA 7, HBD 0, PSA 77.96, QED 0.26
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1.O
InChIKey: HPRLWADTNARROR-AAUIGXPGSA-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 = 68600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 453.46, ALogP -0.54, HBA 10, HBD 4, PSA 184.51, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIKey: FFIZGTRCKPJKIU-YBFXNURJSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 16747 nM (pChEMBL 4.78000020980835)
Descriptors: MW 341.37, ALogP 2.28, HBA 5, HBD 4, PSA 111.02, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1n[nH]cc1Br
InChIKey: HGHXQEAQLCPUAU-AWNIVKPZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.12, ALogP 1.94, HBA 3, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): Nc1ncnc2sc(Br)c(-c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)c12
InChIKey: KWSZYBNXNYRQCC-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 473.78, ALogP 5.54, HBA 5, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c12
InChIKey: RKLGMDOZEOTQEM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.38, ALogP 5.61, HBA 3, HBD 4, PSA 95.83, QED 0.32
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: GVUYUMAYKHYNJD-VFCFBJKWSA-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 506.63, ALogP 3.5, HBA 6, HBD 1, PSA 91.31, QED 0.35
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cc(Br)c(Br)o1
InChIKey: LZSUOGPQINJTTQ-UFWORHAWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.09, ALogP 4.53, HBA 5, HBD 1, PSA 80.63, QED 0.47
Compound (SMILES): Cc1ccc(Cn2ccs/c2=N\C(=O)CCl)cc1
InChIKey: FNVXAXAJLFXSKP-SQFISAMPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.78, ALogP 2.57, HBA 3, HBD 0, PSA 34.36, QED 0.8
Compound (SMILES): CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): Cc1cc(Sc2nnc(/N=C/N(C)C)s2)c2ccccc2n1
InChIKey: TUKHBNWSNXWSSM-CXUHLZMHSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.45, ALogP 3.77, HBA 6, HBD 0, PSA 54.27, QED 0.54
Compound (SMILES): CC(/N=C/c1cccc(O)c1O)c1ccccc1
InChIKey: OMHHMEACXZKMLK-MHWRWJLKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 241.29, ALogP 3.28, HBA 3, HBD 2, PSA 52.82, QED 0.64