lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: GDYZFFBMSBDTAA-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 267.33, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): CO/N=C/CC(=O)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: NVVARISGDYLRPD-FRKPEAEDSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.76, ALogP 3.67, HBA 5, HBD 0, PSA 51.55, QED 0.48
Compound (SMILES): O=C(O)c1c2c(nc3ccccc13)C(=C1CCCC1)CC2
InChIKey: UEIRKXUBXCSHJE-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 279.34, ALogP 4.21, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccccn1
InChIKey: ITXZMJZIGJEXAF-CPNJWEJPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.36, ALogP 1.68, HBA 5, HBD 1, PSA 66.82, QED 0.69
Compound (SMILES): Cc1nn(C)c2sc(C(N)=O)c(N)c12
InChIKey: OULGHWYAFYSZGK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 210.26, ALogP 0.62, HBA 5, HBD 2, PSA 86.93, QED 0.72
Compound (SMILES): CN1/C(=C\C=N\c2ccccc2)C(C)(C)c2ccccc21
InChIKey: CUWPYPZFLVWSCO-ONPRKJMBSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.38, ALogP 4.7, HBA 2, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): Cc1ccc2c(nc3s/c(=C/c4cccs4)c(=O)n32)c1C
InChIKey: ATANZVRCAPIFNR-MDWZMJQESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.42, ALogP 3.14, HBA 5, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): CCOC(=O)c1cccc2c1-c1ccccc1/C2=N/O
InChIKey: YPCNWPJSHMBZDB-ICFOKQHNSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 7485 nM (pChEMBL 5.130000114440918)
Descriptors: MW 267.28, ALogP 3.07, HBA 4, HBD 1, PSA 58.89, QED 0.44
Compound (SMILES): COc1ccc(/C(=N/Nc2ncnc3ccccc23)C(=O)O)cc1
InChIKey: KZEPPMVJOZODEK-HKWRFOASSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.32, ALogP 2.54, HBA 6, HBD 2, PSA 96.7, QED 0.55
Compound (SMILES): Clc1cc2nn[nH]c2cc1Cl
InChIKey: HHEBHJLYNLALHM-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 188.02, ALogP 2.26, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(NC(CO)Cc1ccc(Cl)cc1)c1ccc(-c2ccncc2)cc1
InChIKey: DPPIQOOVRLCHQC-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 366.85, ALogP 3.74, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)N/N=C/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: YANLGYGLBKSIBN-KUZNRIHWSA-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 374.4, ALogP 3.98, HBA 5, HBD 2, PSA 96.63, QED 0.37
Compound (SMILES): CC(C)NC(=S)N/N=C/c1ccc(C(C)(C)C)cc1
InChIKey: MALXCWOUNXFCNR-MHWRWJLKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.44, ALogP 3.19, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1c(F)cccc1F
InChIKey: UUWNXFJBBYAMDT-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 349.34, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): CNCC(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: BGYVWFZMYBWCNY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 413.91, ALogP 2.73, HBA 6, HBD 4, PSA 107.62, QED 0.46
Compound (SMILES): CCCNC(=O)c1ccc(Nc2nc(CC)c3cc[nH]c3n2)cc1
InChIKey: VRIFJAKXSBXYFZ-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 323.4, ALogP 3.4, HBA 4, HBD 3, PSA 82.7, QED 0.65
Compound (SMILES): CC1=Nc2nnnn2C(c2cccnc2)/C1=C(\O)OC1CCCCC1
InChIKey: XBWPNURYMCZHAK-JQIJEIRASA-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 340.39, ALogP 2.88, HBA 8, HBD 1, PSA 98.31, QED 0.86
Compound (SMILES): CN(C)c1cc2sncc2cc1NC(=O)C(=O)O
InChIKey: PNAPQQCRNHMIER-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.29, ALogP 1.39, HBA 5, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCNC4)cc3F)nc12
InChIKey: OETCTXGISYWYMV-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 338.39, ALogP 2.93, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cc(-c2ncnc3[nH]ccc23)ccc1F
InChIKey: LZXPYCSHIFEZMR-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.24, ALogP 3.07, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1ccc(CN(C)C)cc1Nc1nccc(-c2c(-c3cccc(NC(=O)c4c(F)cccc4F)c3)nc3sccn23)n1
InChIKey: XMGFTZYNTYNOOJ-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 611.68, ALogP 6.86, HBA 9, HBD 2, PSA 96.68, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(O)c(/N=C/c2c(O)ccc3ccccc23)c1
InChIKey: RXUUSHQNMCOPJZ-LPYMAVHISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.4, ALogP 5.3, HBA 3, HBD 2, PSA 52.82, QED 0.63
Compound (SMILES): Cc1nc2ccc(Cl)cc2nc(C)/c1=N\O
InChIKey: AYFILULTYUPOAQ-PTNGSMBKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 235.67, ALogP 2.19, HBA 4, HBD 1, PSA 58.37, QED 0.56
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)C(C)Nc2cccc(C)c2)c1O
InChIKey: UAQFQNOLRDOQNB-FYJGNVAPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.42, ALogP 3.38, HBA 4, HBD 3, PSA 73.72, QED 0.41
Compound (SMILES): C/C(=N/NC(=S)Nc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: VWZKGYZGFLEAQU-WQRHYEAKSA-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 313.38, ALogP 3.13, HBA 4, HBD 2, PSA 54.88, QED 0.52
Compound (SMILES): CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/C1=Cc2ccccc2OC1
InChIKey: QGGMQELUNZEODX-XXUJMTPBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.48, ALogP 3.5, HBA 5, HBD 2, PSA 89.02, QED 0.58
Compound (SMILES): CCOC(=O)CCCc1ccc(/C(C)=N/NC(=S)NC)cc1
InChIKey: JDMKKOYOYDCFQV-LDADJPATSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.45, ALogP 2.39, HBA 4, HBD 2, PSA 62.72, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/c2ccc3ccccc3c2)ccc1Br
InChIKey: RJDUYHJBVARSFX-YBFXNURJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.19, ALogP 5.26, HBA 3, HBD 0, PSA 55.5, QED 0.37
Compound (SMILES): Nc1ncc2cccc(-c3ccccc3)n12
InChIKey: NQWXPDWPIHDISD-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 209.25, ALogP 2.58, HBA 3, HBD 1, PSA 43.32, QED 0.67
Compound (SMILES): Cc1nc(SCc2cc(=O)n3cc(Br)ccc3n2)c(C#N)c(C)c1C
InChIKey: BTDAHCYFTROTOW-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 415.32, ALogP 3.94, HBA 6, HBD 0, PSA 71.05, QED 0.61
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(C=Cc4ccccc4)c3)cc21
InChIKey: RJZDECGDCKOHBV-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.38, ALogP 3.53, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): CCOc1ccc(/C=N/Nc2ccccn2)cc1OC
InChIKey: SNJYQXRZBREKRP-GZTJUZNOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.32, ALogP 2.93, HBA 5, HBD 1, PSA 55.74, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccncc2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: VUBVBFKIRGRGAP-SSDVNMTOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.36, ALogP 2.95, HBA 8, HBD 1, PSA 128.84, QED 0.37
Compound (SMILES): Cc1ccc(/C=N/NC(=O)COc2ccccc2-c2ccccc2)cc1
InChIKey: RGFADXWLNILIEQ-HZHRSRAPSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 344.41, ALogP 4.19, HBA 3, HBD 1, PSA 50.69, QED 0.54
Compound (SMILES): C/C(=N\Nc1cc(C)nc(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1
InChIKey: YLANCISXYJPIDN-HYARGMPZSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 347.38, ALogP 4.2, HBA 6, HBD 1, PSA 93.31, QED 0.42
Compound (SMILES): CNC(=S)N/N=C(\C)c1cccc(C(F)(F)F)c1
InChIKey: VYCVYQBPBQHUNX-FRKPEAEDSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.3, ALogP 2.52, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(O)c(/C=N\O)c1
InChIKey: JPVAJIHITBSSAM-GHXNOFRVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 193.25, ALogP 2.5, HBA 3, HBD 2, PSA 52.82, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(-c3cc(Br)ccc3O)[nH]c(=O)c2C#N)s1
InChIKey: JRLSUZIPUYDUKX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.26, ALogP 4.42, HBA 4, HBD 2, PSA 76.88, QED 0.68
Compound (SMILES): CCCCn1/c(=N/C(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: OWYVVTYSAUCMIK-NHFJDJAPSA-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 412.45, ALogP 2.77, HBA 7, HBD 0, PSA 105.41, QED 0.48
Compound (SMILES): COc1ccccc1CNC(=N)Nc1nccc(-c2cccs2)n1
InChIKey: RSFBNWZRZYKDMI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.42, ALogP 3.35, HBA 5, HBD 3, PSA 82.92, QED 0.49
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(Br)o1)c1cc2ccccc2o1
InChIKey: NTDKGOORPVNMQP-REZTVBANSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5655 nM (pChEMBL 5.25)
Descriptors: MW 412.04, ALogP 4.31, HBA 4, HBD 1, PSA 67.74, QED 0.52
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1sc2ccccc2c1Cl
InChIKey: NTDQXUAJFQMTIU-RQZCQDPDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.8, ALogP 3.66, HBA 4, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)N(C)CC(=O)Nc4cccc(F)c4)CC3)c2c1C
InChIKey: PFCPSEHBTWOBOZ-UHFFFAOYSA-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 > 11958 nM (pChEMBL 4.921999931335449)
Descriptors: MW 455.56, ALogP 3.76, HBA 6, HBD 1, PSA 78.43, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(C=C3C(=O)Nc4ccccc43)c2c1
InChIKey: OEJQBEJOXJYPRT-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 290.32, ALogP 3.67, HBA 2, HBD 2, PSA 54.12, QED 0.71
Compound (SMILES): C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccccc1
InChIKey: FGBXTBGXTNACMU-ACCUITESSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.23, ALogP 4.33, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/Nc2nc3ccccc3s2)c1
InChIKey: KZUDUGROAQSHKR-RGVLZGJSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.41, ALogP 4.09, HBA 5, HBD 2, PSA 66.38, QED 0.56
Compound (SMILES): COc1ccc(C2=NNc3cccc4c(OC)ccc2c34)cc1OC
InChIKey: KHVGJDSHXSUFAB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.38, ALogP 4.04, HBA 5, HBD 1, PSA 52.08, QED 0.78
Compound (SMILES): O=C(c1cc(-c2ccc3[nH]ncc3c2)on1)N1CCCC(O)C1
InChIKey: GNZPMJDEUIVORU-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 312.33, ALogP 1.81, HBA 5, HBD 2, PSA 95.25, QED 0.75
Compound (SMILES): CCOc1ccccc1OCC(=O)N/N=C(\C)Cc1ccc(OC)cc1
InChIKey: MEJOGMIBMSEBBK-RCCKNPSSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.42, ALogP 3.21, HBA 5, HBD 1, PSA 69.15, QED 0.55
Compound (SMILES): CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: ALZXWBKJJOMNHK-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 476.32, ALogP 5.49, HBA 6, HBD 1, PSA 93.99, QED 0.39
Compound (SMILES): CC(=O)/N=C1\C(=O)N(C)c2cccc3c(O)c4ccccc4c1c23
InChIKey: MEVYSCDQGVBCDD-JZJYNLBNSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.33, ALogP 3.01, HBA 3, HBD 1, PSA 69.97, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2c(C)nn(-c3ccccc3)c2C)CC1
InChIKey: DALOEKJVBCKEFC-JJIBRWJFSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 389.5, ALogP 3.65, HBA 6, HBD 0, PSA 45.89, QED 0.63
Compound (SMILES): CCOc1cc(/C=N/Nc2nncc(-c3ccccc3)n2)ccc1O
InChIKey: PKCKIOWTYKFSPM-YBFXNURJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.37, ALogP 3.09, HBA 7, HBD 2, PSA 92.52, QED 0.53
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: VXYZOBMXQNCYOW-FJYMYNMMSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.19, ALogP 3.75, HBA 4, HBD 1, PSA 84.6, QED 0.49
Compound (SMILES): COc1cccc(C(=O)O/N=C(\C)c2cnccn2)c1
InChIKey: JPFFUPNYDFRADM-LICLKQGHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.28, ALogP 2.07, HBA 6, HBD 0, PSA 73.67, QED 0.48
Compound (SMILES): C/N=c1\scc(-c2cc(OC)ccc2OC)n1/N=C/c1c(C)[nH]c2ccccc12
InChIKey: IYUKIXUZPARFBZ-ZJJJPXMSSA-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 406.51, ALogP 4.44, HBA 6, HBD 1, PSA 63.9, QED 0.5
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: NYEJLAPAHGAIEO-OPEKNORGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.43, ALogP 2.78, HBA 10, HBD 3, PSA 174.66, QED 0.24
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=S)NCCN1CCOCC1
InChIKey: GTXVYQKWOMIUNX-KGENOOAVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.49, ALogP 1.98, HBA 5, HBD 2, PSA 58.12, QED 0.46
Compound (SMILES): Cc1[nH]cnc1C(=O)N/N=C/c1c(Cl)cccc1Cl
InChIKey: WMSBFZWESKPGGO-YAXRCOADSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.15, ALogP 2.79, HBA 3, HBD 2, PSA 70.14, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2O)cc1
InChIKey: RURQTSJGNSXLIN-RIYZIHGNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.25, ALogP 2.45, HBA 6, HBD 3, PSA 107.99, QED 0.34
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccc(OC)cc1
InChIKey: PMGBMWVJVLRWNK-XNTDXEJSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 281.38, ALogP 1.53, HBA 4, HBD 2, PSA 54.88, QED 0.34
Compound (SMILES): COc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1
InChIKey: HMOCRVWDLZAAHF-GIJQJNRQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.35, ALogP 3.29, HBA 3, HBD 2, PSA 45.65, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: HCSUTOBTBPLLLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.3, ALogP 2.65, HBA 4, HBD 2, PSA 84.86, QED 0.89
Compound (SMILES): CC(C)Oc1ccc(-c2noc(-c3ccc(NC4CCC(C(=O)O)C4)cc3)n2)cc1Cl
InChIKey: BUDUKLTWKFDUDT-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.92, ALogP 5.51, HBA 6, HBD 2, PSA 97.48, QED 0.5
Compound (SMILES): COc1cccc(C(C)NC(=O)c2cc(C)c(-c3ccc4[nH]nc(C)c4c3)s2)c1
InChIKey: UAQJVFADAYIBGC-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 405.52, ALogP 5.41, HBA 4, HBD 2, PSA 67.01, QED 0.47
Compound (SMILES): C/C(=N\NC(N)=S)C1C2C3CC4C5CC(C42)C1C53
InChIKey: ALFWJIDUOABPHT-AYSLTRBKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.39, ALogP 1.59, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1sccc1OCc1ccc(F)cc1
InChIKey: PNYKHKNJXGGTBA-CIAFOILYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.41, ALogP 4.23, HBA 4, HBD 1, PSA 50.69, QED 0.53
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1C(F)(F)F
InChIKey: OFPXYNMQWVCVKZ-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.34, ALogP 4.08, HBA 5, HBD 3, PSA 92.93, QED 0.63
Compound (SMILES): CC(=O)n1c(/C=N/c2ccccc2)c(O)c2ccccc21
InChIKey: GDTVTHHTVHGYRO-WOJGMQOQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.31, ALogP 3.76, HBA 4, HBD 1, PSA 54.59, QED 0.73
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=N/Nc3cccc(C(=O)O)c3)cc2)cc1
InChIKey: OJTNNIORKFGHBT-ZVHZXABRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.42, ALogP 4.2, HBA 6, HBD 2, PSA 97.22, QED 0.33
Compound (SMILES): CO/C(O)=C1\C(C)=NC(=S)NC1c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: XUTSCUPXZNCPIY-JQIJEIRASA-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 397.28, ALogP 5.06, HBA 4, HBD 2, PSA 66.99, QED 0.56
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC=C1C(=O)CCCC1=O
InChIKey: WCOPMHWAHJPSOO-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.47, ALogP 4.22, HBA 7, HBD 1, PSA 81.7, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
InChIKey: UEZPPFDNXOFISI-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 316.39, ALogP 2.57, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): CCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(NC(C)=O)cc3n2c1C
InChIKey: WUTNLCUQZGDRGX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.33, ALogP 1.53, HBA 8, HBD 2, PSA 148.7, QED 0.4
Compound (SMILES): CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc12
InChIKey: GALVWTFFXPRMQM-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 411.39, ALogP 5.47, HBA 3, HBD 4, PSA 95.83, QED 0.36
Compound (SMILES): COc1ccccc1C(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12
InChIKey: CTQIQHVVPQICIK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.46, ALogP 4.13, HBA 6, HBD 2, PSA 97.72, QED 0.43
Compound (SMILES): CCCCOc1ccc(/C=N/NC(=S)Nc2cccc(C)c2C)cc1
InChIKey: QVOUJEDLYQIRMH-KGENOOAVSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.51, ALogP 4.8, HBA 3, HBD 2, PSA 45.65, QED 0.32
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc2ccccc2o1
InChIKey: HUYNVPAPUBSRKR-OVCLIPMQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.24, ALogP 2.7, HBA 6, HBD 1, PSA 110.88, QED 0.45
Compound (SMILES): Cc1nnc(N/N=C/c2ccccc2O)n1N
InChIKey: BNPPVFAWKXLHMM-WUXMJOGZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.25, ALogP 0.45, HBA 7, HBD 3, PSA 101.35, QED 0.4
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)c1O
InChIKey: QIJJFZZIEKYEMB-UFFVCSGVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.38, ALogP 1.05, HBA 7, HBD 3, PSA 118.48, QED 0.51
Compound (SMILES): Cc1cccc(C)c1NC(=S)N/N=C/c1c(Cl)cccc1Cl
InChIKey: AQKZEEVMXFZKIY-DJKKODMXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.29, ALogP 4.93, HBA 2, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: ITQXQNBGNGDTSK-XSFVSMFZSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 433.49, ALogP 1.99, HBA 8, HBD 1, PSA 117.38, QED 0.4
Compound (SMILES): COc1ccccc1OCC(=O)N/N=C/C=C/c1ccc([N+](=O)[O-])o1
InChIKey: LKUZUQUARWLJBC-GHKDQAKYSA-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 345.31, ALogP 2.39, HBA 7, HBD 1, PSA 116.2, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)c2cnn3c(-c4ccccc4)ccnc23)c1
InChIKey: PMYGRZOHSCYHIR-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.37, ALogP 3.66, HBA 5, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2cnc3[nH]cc(-c4ccccc4)c3c2)cc1
InChIKey: KAKFXRYHYUPXSU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.39, ALogP 4.49, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): CCN1CCc2nc3sc(C(=O)Nc4cc(Cl)ccc4OC)c(N)c3cc2C1
InChIKey: WTGWZGCBUIWANA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 416.93, ALogP 4.17, HBA 6, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): COCC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1/N=C/c1c(C)[nH]c2ccccc12
InChIKey: OTVPLLNEWZULNQ-HJQQBXHUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69503 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 480.59, ALogP 4.46, HBA 8, HBD 1, PSA 82.36, QED 0.28
Compound (SMILES): Cc1cc2cc(-c3csc4c(-c5cccc(S(C)(=O)=O)c5)cnc(N)c34)ccc2[nH]1
InChIKey: YDWMUCKJUNLURC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.56, ALogP 5.41, HBA 5, HBD 2, PSA 88.84, QED 0.4
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)c1
InChIKey: FXFCRXYCVFVZJQ-OMCISZLKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.32, ALogP 0.02, HBA 11, HBD 3, PSA 166.57, QED 0.42
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1ccncc1
InChIKey: SNMXNQRKRHANMS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.27, ALogP 2.4, HBA 4, HBD 2, PSA 65.96, QED 0.54
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(O)cc2C)c2cc(-c3ccccc3)ccc2c1=O
InChIKey: XDFBBEWLYKTKAC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK1
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.45, ALogP 4.85, HBA 5, HBD 1, PSA 68.53, QED 0.5
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): O=C(c1cccc(-c2cnc3[nH]ccc3c2)c1)N1CCOCC1
InChIKey: AQZIXHSRFOGYHF-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.35, ALogP 2.7, HBA 3, HBD 1, PSA 58.22, QED 0.79
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JVDOKQYTTYUYDV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 509.68, ALogP 4.1, HBA 8, HBD 3, PSA 102.49, QED 0.44
Compound (SMILES): COc1ccc(Br)cc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIKey: MHOUGAWLXXEEIN-FSJBWODESA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  19900 nM (pChEMBL 4.701000213623047)
Descriptors: MW 549.36, ALogP 4.31, HBA 8, HBD 3, PSA 160.23, QED 0.2
Compound (SMILES): CN(C)CC(=O)NC1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: RGOPHVZLEMGMBZ-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.94, ALogP 3.07, HBA 6, HBD 3, PSA 98.83, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cc(Br)ccc2O)c1
InChIKey: IPLPDWPFXQKVBM-VCHYOVAHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.38, ALogP 2.73, HBA 5, HBD 3, PSA 94.03, QED 0.36
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1
InChIKey: ISLQCPDWNVIMNH-XDTJBDHVSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1275.74
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1
InChIKey: GWCXEFGKGPBFIY-LICLKQGHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.46, ALogP 3.1, HBA 7, HBD 1, PSA 87.8, QED 0.53
Compound (SMILES): CCOC(=O)c1cccc2[nH]c(-c3ccc(N4CCC(N)C4)cc3)nc12
InChIKey: ZVEAATAOCUCEDL-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 350.42, ALogP 2.94, HBA 5, HBD 2, PSA 84.24, QED 0.71