lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2CC2CCCO2)c1
InChIKey: LMEUCXRVNCWPIJ-IZHYLOQSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 514.63, ALogP 3.21, HBA 8, HBD 1, PSA 102.23, QED 0.54
Compound (SMILES): CCOc1cc(/C=N/O)cc(Br)c1OCc1ccc(Cl)cc1
InChIKey: KDTYLDXGROQMAF-DJKKODMXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.66, ALogP 4.89, HBA 4, HBD 1, PSA 51.05, QED 0.44
Compound (SMILES): COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)NC(C)C
InChIKey: PDAUUVQRNKIDAM-PDJZJWKYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.5, ALogP 1.58, HBA 7, HBD 1, PSA 93.35, QED 0.58
Compound (SMILES): CCCC(=O)c1ccc(NCc2c[nH]nc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NTMHUKHTTYWAIC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2D
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.41, ALogP 5.69, HBA 3, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): O=C(NCCCCCCNC(=O)NCc1cccnc1)NCc1cccnc1
InChIKey: MHRZYVYAAMLZJC-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 384.48, ALogP 2.34, HBA 4, HBD 4, PSA 108.04, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: FTURORQJMPESRY-CIAFOILYSA-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 343.39, ALogP 3.63, HBA 3, HBD 3, PSA 85.93, QED 0.39
Compound (SMILES): CCCCn1c(/N=C/c2ccc(N(C)C)cc2)nc2ccccc21
InChIKey: UFDMBGHPPFXBAX-RCCKNPSSSA-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 320.44, ALogP 4.65, HBA 4, HBD 0, PSA 33.42, QED 0.62
Compound (SMILES): COc1cc(/C=N/NC2=NC(=O)C(Cc3ccc(F)cc3)S2)ccc1O
InChIKey: LMPXOCAGHMWLDY-KEBDBYFISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.41, ALogP 2.7, HBA 6, HBD 2, PSA 83.28, QED 0.62
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)cnc2[nH]1
InChIKey: PPCNMZPSQZFFGM-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 211.22, ALogP 1.92, HBA 2, HBD 2, PSA 61.54, QED 0.65
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1[nH]nc2c1CCC2
InChIKey: SDPIVLIBDDEFHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.74, ALogP 2.73, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)CC2C(=O)Nc2ccncc2)cc1
InChIKey: MISGYSWXLAXQAX-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 342.44, ALogP 4.64, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccco2)cc1
InChIKey: MWOHRBNTGZUVSL-FYJGNVAPSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 363.37, ALogP 3.3, HBA 5, HBD 2, PSA 92.93, QED 0.52
Compound (SMILES): COc1cccc(C(C)NC(=O)c2cnc(-c3ccncc3)nc2)c1
InChIKey: AOFGEEDOUASHKV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.38, ALogP 3.04, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): C/C(=N\NC(=S)Nc1c(C)cccc1C)c1cc2ccccc2o1
InChIKey: AWVGGFGCXCBJSN-KGENOOAVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.45, ALogP 4.76, HBA 3, HBD 2, PSA 49.56, QED 0.41
Compound (SMILES): CCc1nc2c(c3cc(OC)c(OC)cc13)C(=O)NC2=O
InChIKey: ULVWJFBHQIXEPE-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.29, ALogP 1.7, HBA 5, HBD 1, PSA 77.52, QED 0.87
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
InChIKey: NFCRBQADEGXVDL-UHFFFAOYSA-M
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): COC(=O)c1csc2ccc(=O)[nH]c12
InChIKey: DMQKMONSEGVAJM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 209.23, ALogP 1.38, HBA 4, HBD 1, PSA 59.16, QED 0.72
Compound (SMILES): CSc1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1
InChIKey: OMFCAHNZXJTJSI-MHWRWJLKSA-N
Target: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.36, ALogP 3.55, HBA 4, HBD 2, PSA 61.69, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(=O)N/N=C/c2ccccc2O)n(-c2ccccc2)n1
InChIKey: AONUIEAVNIKLDQ-HYARGMPZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.43, ALogP 3.64, HBA 5, HBD 2, PSA 79.51, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)C(=O)Nc1ccc(C)c(Cl)c1)c1ccncc1
InChIKey: XTLZLSQUNGZDGM-RGVLZGJSSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 330.78, ALogP 2.52, HBA 4, HBD 2, PSA 83.45, QED 0.52
Compound (SMILES): C/C(=N\Nc1nc(C)c(C)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: DVOGJPWCPGSLQT-OQLLNIDSSA-N
Target: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.35, ALogP 3.5, HBA 6, HBD 1, PSA 80.42, QED 0.53
Compound (SMILES): CCOC(=O)C1=c2/c(=C/c3ccncc3)c(N)c(C(=O)OC)n2C(=O)C(c2ccncc2)S1
InChIKey: GYUHGEFKSQBCRA-NTCAYCPXSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 464.5, ALogP 1.28, HBA 10, HBD 1, PSA 126.4, QED 0.56
Compound (SMILES): CCN(C(=O)CO/N=C/c1ccc(OC)cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: VZXGLUNPCXMDDW-LGJNPRDNSA-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 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 481.51, ALogP 1.59, HBA 9, HBD 2, PSA 141.24, QED 0.33
Compound (SMILES): NC(=O)c1ccccc1/N=C/c1ccccc1
InChIKey: WTYSPZVEJRBEAA-MHWRWJLKSA-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 224.26, ALogP 2.54, HBA 2, HBD 1, PSA 55.45, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc3ccc(N4CCCCC4)nn23)c1
InChIKey: JEYOQYMSSQZLJL-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 324.34, ALogP 2.69, HBA 7, HBD 0, PSA 89.46, QED 0.54
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cccc(F)c1
InChIKey: SBFPHSVZEXSHTL-UHFFFAOYSA-N
Target: 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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.43, ALogP 4.26, HBA 5, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccccc3F)C(=O)c3ccccc32)cc1
InChIKey: LWAKZCIYRXJCJV-LHLOQNFPSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 16231.3 nM (pChEMBL 4.789999961853027)
Descriptors: MW 450.45, ALogP 3.89, HBA 5, HBD 2, PSA 112.9, QED 0.61
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21
InChIKey: HMBDNAGIIDHKKM-UHFFFAOYSA-N
Target: 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 455.54, ALogP 4.39, HBA 8, HBD 1, PSA 95.28, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: UGOFNVAWWWTSKR-FNTCUZDCSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for S1P3 antagonists: Dose response cell-based high throughput screening assay to identify antagonists of the 5-Hydroxytryptamine Receptor Subtype 1E (5HT1E). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 = 1963 nM (pChEMBL 5.710000038146973)
Descriptors: MW 375.38, ALogP 4.11, HBA 5, HBD 1, PSA 97.74, QED 0.4
Compound (SMILES): O=c1cc(-c2ccncc2)nc(NCc2cc(F)cc(F)c2)[nH]1
InChIKey: HZGYSSZTTMUCJE-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.3, ALogP 2.72, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2O)sc2c1CCCCC2
InChIKey: KXIQFZGBSQNPCA-WSDLNYQXSA-N
Target: 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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.5, ALogP 2.99, HBA 7, HBD 3, PSA 117.09, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2ccc(OCCC(=O)O)cc2)n1
InChIKey: XBDMVBZCUOVOQX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 485.54, ALogP 5, HBA 6, HBD 2, PSA 110.52, QED 0.27
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(Oc3ccccc3)cc2)cc1)N1CCOCC1
InChIKey: UZJVYSZIBSDHCV-XIEYBQDHSA-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 496.61, ALogP 3.82, HBA 6, HBD 2, PSA 92.26, QED 0.29
Compound (SMILES): COc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)c(OC)c1
InChIKey: QUZYEJUYJAWLOF-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.35, ALogP 2.05, HBA 7, HBD 2, PSA 89.55, QED 0.64
Compound (SMILES): Fc1cccc(CNc2ncnc3[nH]cnc23)c1
InChIKey: YCDLTWDQNHQKPG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 243.25, ALogP 2.1, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)Nc2ccccc2)cc1
InChIKey: QZDQIDWYIFEOFP-XMHGGMMESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.4, ALogP 3.69, HBA 3, HBD 2, PSA 56.73, QED 0.63
Compound (SMILES): Cn1cc(/C=N/n2cnc3scc(-c4ccccc4)c3c2=O)c2ccccc21
InChIKey: UTIFKYHFPMYVDS-BHGWPJFGSA-N
Target: Cytochrome P450 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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.46, ALogP 4.5, HBA 6, HBD 0, PSA 52.18, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1C
InChIKey: VQVNQUVGIDYCOK-UQQQWYQISA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 18550 nM (pChEMBL 4.730000019073486)
Descriptors: MW 438.53, ALogP 3.78, HBA 6, HBD 1, PSA 105.14, QED 0.66
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: SSYRQEZOOHPBDK-ZVHZXABRSA-N
Target: 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 412.41, ALogP 4.28, HBA 6, HBD 2, PSA 117.72, QED 0.29
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: UWQBVYXTLXNIOO-UHFFFAOYSA-N
Target: 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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccc(O)cc3)n2)cc1
InChIKey: GZNPUNBLLSKMIS-YBFXNURJSA-N
Target: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.5, ALogP 3.21, HBA 7, HBD 2, PSA 94.89, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2ccccc2)c(F)c1
InChIKey: YSUXHUABPAFZBB-OQLLNIDSSA-N
Target: 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 259.24, ALogP 3.18, HBA 4, HBD 1, PSA 67.53, QED 0.52
Compound (SMILES): CCOC(=O)/C(C#N)=N/Nc1cc(OC)ccc1OC
InChIKey: FGNCSJNQEIJAKF-LFIBNONCSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 277.28, ALogP 1.56, HBA 7, HBD 1, PSA 92.94, QED 0.48
Compound (SMILES): COc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)/C=C/c1ccccc1
InChIKey: JQMZJYVOJMBTLY-SMVGYKGESA-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 416.28, ALogP 2.74, HBA 4, HBD 2, PSA 79.79, QED 0.41
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccc(Cl)c(Cl)c1Cl
InChIKey: IUHHPRPBHKHHQJ-REZTVBANSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.69, ALogP 3.48, HBA 3, HBD 2, PSA 45.65, QED 0.28
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1cc2c(s1)-c1ccccc1CC2
InChIKey: DMVZMSOAKWAAIL-WSDLNYQXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.87, ALogP 4.93, HBA 3, HBD 1, PSA 41.46, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc(/C=N/c3ccc(O)cc3)c(O)o2)cc1
InChIKey: ORCVKYMYEWELEN-VCHYOVAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 3.81, HBA 5, HBD 2, PSA 78.85, QED 0.72
Compound (SMILES): O=c1/c(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)sc2nc3ccccc3n12
InChIKey: AUGLTWDBBOMCGG-AWNIVKPZSA-N
Target: 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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.33, ALogP 1.98, HBA 9, HBD 1, PSA 140.88, QED 0.42
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C\c2c[nH]c3ccccc23)c1
InChIKey: YLOLBBPMZQHOFW-NHDPSOOVSA-N
Target: 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 306.37, ALogP 3.04, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: KYCXKIJFPCVASP-YBFXNURJSA-N
Target: 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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.32, ALogP 4, HBA 6, HBD 2, PSA 117.97, QED 0.39
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CSc2cc(C)nc3c(OC)cccc23)c1
InChIKey: GGCRKMQLXAUCJH-FSJBWODESA-N
Target: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.51, ALogP 3.81, HBA 7, HBD 1, PSA 82.04, QED 0.34
Compound (SMILES): C/C(=N\NC(N)=S)C12CC3CC(CC(C3)C1)C2
InChIKey: KJYYVKYSBVQXBM-OVCLIPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.4, ALogP 2.41, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1
InChIKey: YJZNEIPVEUICFN-ZVHZXABRSA-N
Target: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.31, ALogP 4.47, HBA 4, HBD 2, PSA 79.79, QED 0.43
Compound (SMILES): COc1ccc(/C=N\NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C
InChIKey: TXOLTAWOEMUYSV-DICXZTSXSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 448.57, ALogP 4.38, HBA 6, HBD 1, PSA 77.74, QED 0.41
Compound (SMILES): C/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1
InChIKey: UNEUVJKBKMVWKT-ASFOJOQISA-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 315.35, ALogP 2.63, HBA 7, HBD 2, PSA 83.25, QED 0.58
Compound (SMILES): CC(=O)CC1OC(O)=C(Br)/C1=N/Cc1ccccc1
InChIKey: SBNJLCBBGREMIN-DTQAZKPQSA-N
Target: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.17, ALogP 3.13, HBA 4, HBD 1, PSA 58.89, QED 0.93
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc(-c2ccccc2OCc2ccccc2)[nH]n1
InChIKey: DRORPXYWBZETIE-MFKUBSTISA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 397.44, ALogP 3.81, HBA 5, HBD 2, PSA 92.26, QED 0.37
Compound (SMILES): COCOc1cccc(OCOC)c1-c1ccc(NS(C)(=O)=O)cc1C(=O)OC
InChIKey: YYPKOMNJRZRWIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.46, ALogP 2.48, HBA 8, HBD 1, PSA 109.39, QED 0.46
Compound (SMILES): O=c1[nH]n2ccccc2c1Br
InChIKey: UVTOQVBDNLWPLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 213.03, ALogP 1.39, HBA 2, HBD 1, PSA 37.27, QED 0.7
Compound (SMILES): Cn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)nnc1-c1ccc(Cl)cc1
InChIKey: HSXDVXSIMYPYTJ-QGMBQPNBSA-N
Target: 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 436.91, ALogP 3.35, HBA 9, HBD 1, PSA 115.31, QED 0.26
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12
InChIKey: QIRNGGUFFRZXIW-WYMPLXKRSA-N
Target: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.45, ALogP 2.97, HBA 7, HBD 2, PSA 111.08, QED 0.51
Compound (SMILES): COC(=O)c1cc2c(-c3cccc(F)c3)cncc2s1
InChIKey: KYUYCTKUEHJRCI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase 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 287.31, ALogP 3.89, HBA 4, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): CCc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2[nH]ccc12
InChIKey: FOXLXMLEOCIUHE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.85, ALogP 3.75, HBA 5, HBD 2, PSA 66.07, QED 0.74
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1ccccn1
InChIKey: RJWORGFBUGFUNZ-OQLLNIDSSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 254.32, ALogP 3.14, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: VCZTWXNAYBPWAJ-UZWMFBFFSA-N
Target: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 501.59, ALogP 5.16, HBA 7, HBD 1, PSA 88.3, QED 0.26
Compound (SMILES): O=c1cc(-c2cccc(F)c2)[nH]c2c(-c3ccc(F)cc3)cnn12
InChIKey: QQXBOOIPHBWOGC-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 323.3, ALogP 3.63, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1[nH]c2ccc(Br)cc2c1-c1ccccc1
InChIKey: PNONYGHUKJNYMH-MZJWZYIUSA-N
Target: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.33, ALogP 5.84, HBA 2, HBD 3, PSA 73.04, QED 0.23
Compound (SMILES): COc1cccc(CNC(=O)c2cnc(-c3ccncc3)nc2)c1
InChIKey: XRAMQMPTFUGPMI-UHFFFAOYSA-N
Target: 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 320.35, ALogP 2.48, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): CCOC(=O)/C(C#N)=c1/s/c(=C\C(=O)OC)c(=O)n1-c1ccccc1
InChIKey: VCRWHFFSQUYIOM-DDCYPFOISA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.38, ALogP 0.09, HBA 8, HBD 0, PSA 98.39, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(/C=N/OCC(=O)NCc2ccccc2)cc1
InChIKey: GFMYCVHFSFRZPR-HYARGMPZSA-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 324.42, ALogP 3.65, HBA 3, HBD 1, PSA 50.69, QED 0.65
Compound (SMILES): COc1ccc(/C=N/Nc2snc(SC)c2C#N)cc1OC
InChIKey: ZBKLKXXWAJJABZ-LZYBPNLTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 334.43, ALogP 3.2, HBA 8, HBD 1, PSA 79.53, QED 0.5
Compound (SMILES): Fc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2)cc1F
InChIKey: ZCGZZJFCRRTKSY-QGMBQPNBSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 325.77, ALogP 3.94, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccoc2C)cc1OC
InChIKey: PGWSKUBCRCELJR-LICLKQGHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 28314 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.33, ALogP 2.76, HBA 5, HBD 1, PSA 73.06, QED 0.66
Compound (SMILES): CCOc1ccccc1/C=N/Nc1nc2ccccc2o1
InChIKey: UWUTXQZEELIURI-GZTJUZNOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.32, ALogP 3.67, HBA 5, HBD 1, PSA 59.65, QED 0.57
Compound (SMILES): Br.O=C(O)c1csc(N/N=C/c2ccc(Br)cc2)n1
InChIKey: HKDBHECAFVSGKP-CMZQJCRFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.18, ALogP 3.05, HBA 5, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): Br.CN(C)c1n/c(=N/Cc2ccco2)ss1
InChIKey: VVZWMEHUXGPOIY-DQMXGCRQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 241.34, ALogP 1.96, HBA 6, HBD 0, PSA 41.63, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
InChIKey: ADLPKFFMGIJZIM-UHFFFAOYSA-N
Target: 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 528.64, ALogP 5.83, HBA 8, HBD 4, PSA 127.32, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N\NS(=O)(=O)c2ccc(F)cc2)o1
InChIKey: JVHDYNCSHJVUTP-QPEQYQDCSA-N
Target: 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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.27, ALogP 1.64, HBA 6, HBD 1, PSA 114.81, QED 0.51
Compound (SMILES): COc1ccc(/C=N/n2cnc3c4cc(F)ccc4nc-3c2O)cc1CN1CCCC1
InChIKey: DFQZVXNNMAXKDP-RPPGKUMJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.46, ALogP 3.87, HBA 7, HBD 1, PSA 75.77, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(C)c2)c1
InChIKey: HCNIBOQWDVOZKF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.47, ALogP 5.17, HBA 2, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccsc1
InChIKey: SJYGUKHFZCOYMF-SFQUDFHCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.75, ALogP 3.58, HBA 5, HBD 1, PSA 65.25, QED 0.53
Compound (SMILES): COc1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NCc2ccco2)cc1OC
InChIKey: ZDUOZWYRPXJTPD-LCUIJRPUSA-N
Target: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.45, ALogP 4.21, HBA 7, HBD 1, PSA 95.43, QED 0.47
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc(N)c1C#N
InChIKey: IYHNFVWLUSPIBF-UHFFFAOYSA-N
Target: 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 375.41, ALogP 0.51, HBA 7, HBD 3, PSA 161.19, QED 0.66
Compound (SMILES): C/C(=N/NC(N)=S)c1ccc(Br)s1
InChIKey: XBLYFFCQPGMTDA-WMZJFQQLSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.2, ALogP 2.07, HBA 3, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(N)n2c(sc(=Cc3cccs3)c2=O)=C(C(N)=O)C1c1cccs1
InChIKey: ZQVQTUFEKLITNT-UHFFFAOYSA-N
Target: 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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 459.57, ALogP 0.99, HBA 9, HBD 2, PSA 117.41, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3[nH]2)c(O)cc1O
InChIKey: XEZBAUXNVJCZGE-VIZOYTHASA-N
Target: 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 313.27, ALogP 2.33, HBA 7, HBD 4, PSA 136.67, QED 0.33
Compound (SMILES): CC(C)Cn1c(N)nc2c(F)cc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21
InChIKey: AKWVKIGCMCHYJT-UHFFFAOYSA-N
Target: 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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.49, ALogP 5.6, HBA 6, HBD 1, PSA 61.14, QED 0.41
Compound (SMILES): C=CCNC(=S)N/N=C(\C)c1ccc(OC)cc1
InChIKey: BBNMGAAYWJNSLK-XNTDXEJSSA-N
Target: 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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 263.37, ALogP 2.07, HBA 3, HBD 2, PSA 45.65, QED 0.37
Compound (SMILES): Brc1cc2c(cc1/C=N/Nc1nc3ccccc3s1)OCO2
InChIKey: JAMQSPIXOWEZEX-REZTVBANSA-N
Target: 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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.24, ALogP 4.23, HBA 6, HBD 1, PSA 55.74, QED 0.55
Compound (SMILES): CC1(C)CCSC(/C=C/c2ccccc2)=N1
InChIKey: JNTQZYJXSXRQBP-CMDGGOBGSA-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 231.36, ALogP 4.01, HBA 2, HBD 0, PSA 12.36, QED 0.75
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccs1
InChIKey: BXQCXQRAXFXMMD-CXUHLZMHSA-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 283.36, ALogP 3.3, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): NC(=O)c1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cncc2s1
InChIKey: DWHOVKRIZFMOSJ-UHFFFAOYSA-N
Target: 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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.31, ALogP 5.1, HBA 3, HBD 1, PSA 55.98, QED 0.62
Compound (SMILES): Cc1ccc(F)c(-c2ccc3nnc(N)n3c2)c1
InChIKey: XLXFTYZLDQSWSY-UHFFFAOYSA-N
Target: 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 242.26, ALogP 2.43, HBA 4, HBD 1, PSA 56.21, QED 0.71
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/C(Cl)=C/c1ccccc1
InChIKey: DFPYIYOVIRULML-CVRKYSSXSA-N
Target: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.8, ALogP 3.94, HBA 6, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): c1ccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)cc1
InChIKey: FMPKTXNCNJCHCC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: INSR
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.35, ALogP 3.63, HBA 4, HBD 2, PSA 66.49, QED 0.6