lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(C)=O)cc1
InChIKey: BZDUATOWXATDSF-LPYMAVHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.38, ALogP 4.19, HBA 7, HBD 0, PSA 90.99, QED 0.47
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2cccc(Cl)c2)o1
InChIKey: ZEMFQZVLHKAFSP-LZYBPNLTSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.79, ALogP 3.67, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): COc1cc(/C=N/Nc2cccc3cccnc23)cc(OC)c1O
InChIKey: TUZYUBDWZPMAMO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.35, ALogP 3.4, HBA 6, HBD 2, PSA 75.97, QED 0.56
Compound (SMILES): CSc1ccc(Oc2cnn(Cc3cccc4ccccc34)c(=O)c2Cl)cc1
InChIKey: XVZVUZYYFGQYAI-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  4590 nM (pChEMBL 5.3379998207092285)
Descriptors: MW 408.91, ALogP 5.61, HBA 5, HBD 0, PSA 44.12, QED 0.4
Compound (SMILES): Cc1cc(C)c2nc(C)cc(N/N=C/c3ccc(O)cc3)c2c1
InChIKey: MDMUKNRLKSHWEN-RGVLZGJSSA-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 305.38, ALogP 4.31, HBA 4, HBD 2, PSA 57.51, QED 0.56
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIKey: ZLZJYILHXUUOCG-YDZHTSKRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.41, ALogP 4.13, HBA 8, HBD 1, PSA 146.2, QED 0.29
Compound (SMILES): C/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc[nH]1
InChIKey: OBQAXIYHLNHMPE-GSICKLFPSA-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 300.36, ALogP 3.1, HBA 4, HBD 1, PSA 45.44, QED 0.72
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(C)o1
InChIKey: FVHPNKJVBKJTFS-LPYMAVHISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.5, ALogP 3.62, HBA 7, HBD 1, PSA 79.96, QED 0.51
Compound (SMILES): Cc1[nH]c(=O)oc(=O)c1-c1ccccc1
InChIKey: BIYJECFCAQGGQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 203.2, ALogP 1.3, HBA 3, HBD 1, PSA 63.07, QED 0.76
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2ccncc2)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: ZPRGDIQWFWDIHN-YDZHTSKRSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 419.4, ALogP 2.77, HBA 7, HBD 2, PSA 135.82, QED 0.33
Compound (SMILES): O=C1Nc2ccccc2Nc2nnccc21
InChIKey: WKWARMGSTJGPIX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 212.21, ALogP 1.79, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): C[n+]1ccccc1C1CCCC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[I-]
InChIKey: MVRHULKMNZONJX-QTCZRQAZSA-M
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 370.39, ALogP 3.45, HBA 6, HBD 1, PSA 114.55, QED 0.49
Compound (SMILES): CCOc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1OCC
InChIKey: OVDRODOYHTZPRU-WJDWOHSUSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.43, ALogP 2.76, HBA 8, HBD 0, PSA 78.86, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2cccc3ccccc23)[nH]n1
InChIKey: IVUWANDJULQUFZ-LPYMAVHISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.37, ALogP 3.39, HBA 4, HBD 2, PSA 83.03, QED 0.44
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: OLVOAEVHANZTPJ-ZMOGYAJESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 465.31, ALogP 4.67, HBA 6, HBD 1, PSA 81.65, QED 0.33
Compound (SMILES): CCOC(=O)c1c(Nc2ccc(Cl)cc2)sc(/C=C2\C=Nc3ccccc32)c1O
InChIKey: WNYYQQFHISVSTQ-ACCUITESSA-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 424.91, ALogP 6.28, HBA 6, HBD 2, PSA 70.92, QED 0.47
Compound (SMILES): O=C(O)C(F)(F)F.c1cc(SC2CCCCC2)cc(-c2nc3cnccn3c2NC2CCCCC2)c1
InChIKey: WDMXOXVPACCYJD-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 6545 nM (pChEMBL 5.179999828338623)
Descriptors: MW 406.6, ALogP 6.57, HBA 5, HBD 1, PSA 42.22, QED 0.52
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1
InChIKey: IZAHFLUMJUJAPM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.51, ALogP 5, HBA 7, HBD 3, PSA 85, QED 0.36
Compound (SMILES): COc1ccc(Br)cc1/C=N/NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: BPQIAABACRNFPU-KEBDBYFISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.26, ALogP 3.25, HBA 6, HBD 1, PSA 78.38, QED 0.55
Compound (SMILES): Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12
InChIKey: NRSGWEVTVGZDFC-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.79, ALogP 4.71, HBA 6, HBD 3, PSA 101.74, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/NC2=NCCCCC2)c1
InChIKey: MELRKOJMXILROJ-XNTDXEJSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.3, ALogP 2.49, HBA 5, HBD 1, PSA 79.89, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#Cc5cccnc5)cnc(N)c34)cc2)c1
InChIKey: QJIVDCJIPGAKQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.58, ALogP 6.29, HBA 5, HBD 3, PSA 92.93, QED 0.27
Compound (SMILES): NC(=O)c1ccc(-c2ccnc(N)n2)cc1N1CCCCC1
InChIKey: WLVIONDQKHZQTJ-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.36, ALogP 1.81, HBA 5, HBD 2, PSA 98.13, QED 0.9
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccncc1
InChIKey: VUUFBVKBJGFAJS-NTUHNPAUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.21, ALogP 1.35, HBA 6, HBD 1, PSA 110.63, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccncc2)nc1
InChIKey: HVNNVTTVHCLYSU-CPNJWEJPSA-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 347.44, ALogP 2.34, HBA 6, HBD 1, PSA 87.55, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(NC=O)c3ncc(-c4cccc(C(F)(F)F)c4)n3c2)cc1OC
InChIKey: POFAGRZQSHGPRP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 = 12374 nM (pChEMBL 4.909999847412109)
Descriptors: MW 441.41, ALogP 5.27, HBA 5, HBD 1, PSA 64.86, QED 0.41
Compound (SMILES): Cc1cc(O)c(/C=N/c2ccc(N3CCOCC3)cc2)c(C)c1Cl
InChIKey: NZCADTRKHKBBBL-CIAFOILYSA-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 344.84, ALogP 4.25, HBA 4, HBD 1, PSA 45.06, QED 0.85
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)cc1
InChIKey: WOGNONUNKTWSHC-ODCIPOBUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.39, ALogP 3.43, HBA 7, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(C)n2)c(O)c1
InChIKey: MITQZSNDPWMDMX-WOJGMQOQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.41, ALogP 3.09, HBA 6, HBD 2, PSA 73.64, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: SYJRGCSPJWFDHU-HZHRSRAPSA-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 396.41, ALogP 4.56, HBA 7, HBD 1, PSA 106.2, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2O)c([N+](=O)[O-])c1
InChIKey: SEGFKUBWJSDYPU-GIDUJCDVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.33, ALogP 0.8, HBA 9, HBD 5, PSA 188.38, QED 0.22
Compound (SMILES): Cc1cc2sc(C)[n+](CCCOS(=O)(=O)[O-])c2cc1C
InChIKey: IEMOWXZEHDESAP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.42, ALogP 1.98, HBA 5, HBD 0, PSA 70.31, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc2ncccc2c1)c1ccco1
InChIKey: OXACACLWLYJYDT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.27, ALogP 2.59, HBA 4, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): CN1CCN(/N=C/c2nc(-c3cccc([N+](=O)[O-])c3)n3ccccc23)CC1
InChIKey: FINGJGIIYWMEBV-XSFVSMFZSA-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 364.41, ALogP 2.49, HBA 7, HBD 0, PSA 79.28, QED 0.4
Compound (SMILES): O=C(Nc1cccc(N2CCOCC2)n1)Nc1ccnc2c(C(F)(F)F)cccc12
InChIKey: MJCKUHBSAUHVJE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.39, ALogP 4.13, HBA 5, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): Nc1ccc(-c2cncc(OCC(N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1ccccc1
InChIKey: NSHLUNUGZXJUID-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 462.55, ALogP 4.99, HBA 5, HBD 3, PSA 107.02, QED 0.22
Compound (SMILES): CC/C(=N\NC(=O)c1cc(C)nc2ccccc12)c1ccc(C)s1
InChIKey: KYWFYOHWOAADBI-LTGZKZEYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.45, ALogP 4.46, HBA 4, HBD 1, PSA 54.35, QED 0.56
Compound (SMILES): O=C(c1cc(C2CC2)on1)N(C1CCCCC1)C1CCCC1
InChIKey: PUZZVOMIHNMZOZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 2 (S1P2) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.42, ALogP 4.27, HBA 3, HBD 0, PSA 46.34, QED 0.83
Compound (SMILES): Clc1ccccc1-c1nc(N/N=C/c2cccnc2)c2ccccc2n1
InChIKey: UCFKGBBTFVHXEQ-YDZHTSKRSA-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 359.82, ALogP 4.79, HBA 5, HBD 1, PSA 63.06, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: IZAVTOABECKIDH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.39, ALogP 4.16, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): Oc1ccccc1/C=N/NC(=S)NC1CC2C=CC1C2
InChIKey: AAIIZTWLPBIJGA-CXUHLZMHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.39, ALogP 2.15, HBA 3, HBD 3, PSA 56.65, QED 0.35
Compound (SMILES): O=c1c2c([nH]c3cc(-c4ccco4)nn13)CSC2
InChIKey: GZLYXMXZXUBGPD-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 259.29, ALogP 2.03, HBA 5, HBD 1, PSA 63.3, QED 0.73
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3-c3ccccc3)cc12
InChIKey: XSDJOIOVIMPMHD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 366.43, ALogP 4.12, HBA 5, HBD 2, PSA 85.41, QED 0.5
Compound (SMILES): N#CC(C#N)c1cnn(Cc2cccc3ccccc23)c(=O)c1Cl
InChIKey: BACODSFEYKJLEP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.77, ALogP 3.23, HBA 5, HBD 0, PSA 82.47, QED 0.74
Compound (SMILES): CN1CCCC1COc1cncc(CCc2ccccc2)c1
InChIKey: YKDUCUOEQZDTMD-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.41, ALogP 3.34, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2
InChIKey: CVNXCGJIBSEPDP-CUAXAMRHSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 638.74, ALogP 2.7, HBA 9, HBD 2, PSA 159.35, QED 0.36
Compound (SMILES): COc1cc(/N=C/c2c(O)oc3ccccc3c2=O)c(OC)cc1Cl
InChIKey: LLDJGTCUSSPZHW-AWQFTUOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.77, ALogP 3.92, HBA 6, HBD 1, PSA 81.26, QED 0.71
Compound (SMILES): CC/C(=N\NC(=O)c1cccnc1)c1ccc2c(c1)OCCO2
InChIKey: CTBCYEGHYZPYLC-XMHGGMMESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.34, ALogP 2.4, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): O=C(N/N=C(\c1ccccc1)c1ccccn1)c1ccccc1Cl
InChIKey: CZUSCKWTXPKQFZ-RELWKKBWSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 335.79, ALogP 3.92, HBA 3, HBD 1, PSA 54.35, QED 0.58
Compound (SMILES): COc1cc(OC)c2cc(C(=O)N/N=C/c3cccc(OC)c3O)[nH]c2c1
InChIKey: QJWYEFHYQOOGHV-KEBDBYFISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.38, ALogP 2.66, HBA 6, HBD 3, PSA 105.17, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1
InChIKey: DZRLVSOGARUEGQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 348.41, ALogP 2.44, HBA 5, HBD 1, PSA 61.46, QED 0.6
Compound (SMILES): Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4ccc(OC(F)F)cc4)cc3)c12
InChIKey: VCFDMLBPASGZTP-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 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 536.56, ALogP 5.65, HBA 8, HBD 4, PSA 127.32, QED 0.2
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(NC(=O)CC)c3c2)cc1
InChIKey: OEKYVFZKBRIDJO-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.48, ALogP 3.73, HBA 4, HBD 3, PSA 103.95, QED 0.58
Compound (SMILES): CCOc1cc(/C=N/N=C(\N)c2nonc2N)cc(Br)c1OCc1cccc2ccccc12
InChIKey: TVXDYAQKPKQXHU-KKMKTNMSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 509.36, ALogP 4.28, HBA 8, HBD 2, PSA 134.14, QED 0.21
Compound (SMILES): O=C1/C(=N\c2ccc(O)cc2)C=C(O)c2ccccc21
InChIKey: IVACPRKQWLVKLQ-VKAVYKQESA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.27, ALogP 3.26, HBA 4, HBD 2, PSA 69.89, QED 0.83
Compound (SMILES): C#Cc1cc2c(cc1OC)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2
InChIKey: WOTLXQZLXOXMFD-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 312.33, ALogP 2.9, HBA 4, HBD 1, PSA 74.59, QED 0.58
Compound (SMILES): NCCCOc1cncc(C=Cc2ccncc2)c1
InChIKey: KVYKDXMRLMPSGQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.32, ALogP 2.37, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)c3ncc(-c4cccc(C(C)=O)c4)n3c2)c1
InChIKey: JKKQRHDWMSDGKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3051 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.45, ALogP 4.84, HBA 5, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(CC(=O)C(C)(C)C)c2=O)cc1
InChIKey: GJAVXQSKOIGFOG-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.8, ALogP 3.31, HBA 6, HBD 0, PSA 70.42, QED 0.83
Compound (SMILES): CCN(CC)CCCNc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)n1
InChIKey: HDIIEJQPCDNNML-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.47, ALogP 2.87, HBA 5, HBD 3, PSA 99.93, QED 0.51
Compound (SMILES): Cc1occc1C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2)CC1
InChIKey: UCPZMQIEAFHPAM-NXYUMHSSSA-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 425.92, ALogP 4.42, HBA 5, HBD 1, PSA 67.07, QED 0.57
Compound (SMILES): NCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: XNWKXXIGSPPPBH-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 287.75, ALogP 2.65, HBA 4, HBD 3, PSA 79.62, QED 0.64
Compound (SMILES): COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(N)=O
InChIKey: RGOAXPRUDQKHFG-STAOVSRYSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 409.41, ALogP 0.54, HBA 7, HBD 1, PSA 107.34, QED 0.64
Compound (SMILES): N/C(=N\OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1
InChIKey: RFNPYTYDLXRMOB-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 tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 43130 nM (pChEMBL 4.369999885559082)
Descriptors: MW 401.49, ALogP 2.73, HBA 5, HBD 1, PSA 102.06, QED 0.36
Compound (SMILES): CC(=O)NC1=C(Sc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
InChIKey: BNMBDUXYBKOILC-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 357.82, ALogP 3.86, HBA 4, HBD 1, PSA 63.24, QED 0.91
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3-c3ccc(F)cc3)cc12
InChIKey: SRONQUHCRFZABC-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.43, ALogP 4.98, HBA 4, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Br)cc1)c1ccncc1
InChIKey: SENLYUVTTVTUSP-WYMPLXKRSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 1537 nM (pChEMBL 5.809999942779541)
Descriptors: MW 503.15, ALogP 4.59, HBA 5, HBD 1, PSA 80.65, QED 0.24
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)cc1[N+](=O)[O-]
InChIKey: RLFLRGASSZBQCT-UDWIEESQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.43, ALogP 4.48, HBA 5, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): COc1c(-c2nc3ccccc3[nH]2)c(O)cc2oc(C)cc(=O)c12
InChIKey: QVNZKVACBBTKSL-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.32, ALogP 3.36, HBA 5, HBD 2, PSA 88.35, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc3sc(C(N)=O)cc23)cc1
InChIKey: OIDZQWOKVFYZSD-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.41, ALogP 2.47, HBA 5, HBD 1, PSA 90.12, QED 0.8
Compound (SMILES): Nc1cc2nc(-c3ccccc3)cn2cn1
InChIKey: TVMNBJGPUXIPFT-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 210.24, ALogP 1.98, HBA 4, HBD 1, PSA 56.21, QED 0.67
Compound (SMILES): O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1ccco1
InChIKey: CRGRWCNETNNLIA-UBKPWBPPSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 480.94, ALogP 4.1, HBA 4, HBD 1, PSA 63.83, QED 0.52
Compound (SMILES): Cc1nonc1C(=O)N/N=C/c1cccc(O)c1
InChIKey: FVOULDWNCQZOCW-WUXMJOGZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 246.23, ALogP 0.85, HBA 6, HBD 2, PSA 100.61, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1OC
InChIKey: QYNZNAFLRZIXLD-QGMBQPNBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.33, ALogP 1.09, HBA 8, HBD 2, PSA 145.3, QED 0.4
Compound (SMILES): CCNC(=S)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIKey: FKGCTGLNBROWLH-WOJGMQOQSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.58, ALogP 3.68, HBA 6, HBD 2, PSA 52.55, QED 0.47
Compound (SMILES): CNC(=S)N/N=C/c1cccc(OCc2ccccc2F)c1
InChIKey: KCQPDOMZKZHYEG-VXLYETTFSA-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 317.39, ALogP 2.83, HBA 3, HBD 2, PSA 45.65, QED 0.51
Compound (SMILES): CC(=O)n1ncc2cc(N)ccc21
InChIKey: ZDDSNBRCOKAKNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 175.19, ALogP 1.28, HBA 4, HBD 1, PSA 60.91, QED 0.61
Compound (SMILES): CCCCC#Cc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: OHRHYISISMGRCN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 271.36, ALogP 2.74, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: CPRAGQJXBLMUEL-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.45, ALogP 3.01, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): CCOC(=O)c1cc(-c2csc(N/N=C/c3ccccc3Cl)n2)on1
InChIKey: GSDZLUMHZKOECN-QGMBQPNBSA-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 376.83, ALogP 4.07, HBA 8, HBD 1, PSA 89.61, QED 0.4
Compound (SMILES): C=CCOc1c(OC)cc(/C=N/Nc2cccc(C(=O)O)c2)c(Br)c1Br
InChIKey: GCYQPDDPCSUMOY-UFFVCSGVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.14, ALogP 4.93, HBA 5, HBD 2, PSA 80.15, QED 0.32
Compound (SMILES): CN(C)C(=O)C=Cc1ccc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)n[nH]c12
InChIKey: AUOYWLMHWSCDQP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.5, ALogP 5.58, HBA 4, HBD 4, PSA 116.14, QED 0.26
Compound (SMILES): CCOc1ccc(/C(C)=N/NC(=O)C(OC)c2ccccc2)cc1
InChIKey: JULIPSHVXUHMQO-XSFVSMFZSA-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 326.4, ALogP 3.31, HBA 4, HBD 1, PSA 59.92, QED 0.63
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)c1ccc(Cl)cc1
InChIKey: JXINXBYTGKRURK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)c2ccccc21
InChIKey: KALPRWNQUZFSTA-MRCUWXFGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 488.53, ALogP 1.57, HBA 9, HBD 0, PSA 103.1, QED 0.38
Compound (SMILES): O=C(N/N=C/c1cccc2cccnc12)[C@H]1C[C@@H]1c1ccccc1
InChIKey: URXMUFGGIANMSU-HWPLOXAPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.38, ALogP 3.49, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)[nH]n1
InChIKey: JYXBPKCFOJNZEJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.48, ALogP 3.88, HBA 7, HBD 2, PSA 71.75, QED 0.43
Compound (SMILES): COc1cccc(/C=N/N=C(\N)c2nonc2N)c1O
InChIKey: HWKFTMMZUDOVEJ-LHHJGKSTSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.26, ALogP 0.11, HBA 8, HBD 3, PSA 145.14, QED 0.41
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(C3c4ccccc4-c4ccccc43)c2=O)cc1
InChIKey: QHVSQUYCVUHYKT-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.86, ALogP 5.32, HBA 5, HBD 0, PSA 53.35, QED 0.4
Compound (SMILES): CC(=O)OC1CC2(C)/C(=N\O)CCC2C2CCc3cc(O)ccc3C12.CCO
InChIKey: HIFMMUFCQMJPMC-WIPIHYDQSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  953.37 nM (pChEMBL 6.020999908447266)
Descriptors: MW 343.42, ALogP 3.62, HBA 5, HBD 2, PSA 79.12, QED 0.46
Compound (SMILES): COc1cncc(C=Cc2ccncc2)c1
InChIKey: UPWCZNHPRXLPCZ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 212.25, ALogP 2.66, HBA 3, HBD 0, PSA 35.01, QED 0.78
Compound (SMILES): CCN(C)c1ccc(/C=N\n2nnnc2N)cc1
InChIKey: LBMZEIPRUNRSFQ-JYRVWZFOSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 245.29, ALogP 0.59, HBA 7, HBD 1, PSA 85.22, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(NC(=O)c3csc4ncnc(N)c34)cc2)cc1
InChIKey: NZVDDFRUBIEKLV-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.48, ALogP 4.48, HBA 6, HBD 4, PSA 122.03, QED 0.39
Compound (SMILES): NC(=O)c1cnn2c(-c3ccccc3)ccnc12
InChIKey: NIEIVFHQPZKLEN-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 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 238.25, ALogP 1.5, HBA 4, HBD 1, PSA 73.28, QED 0.73
Compound (SMILES): CC(=O)N1CCN(C2CCC(n3nc(-c4ccc(NC(=O)c5cc6ccccc6n5C)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: GXJSLIOOPZRPEV-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 591.72, ALogP 4.47, HBA 9, HBD 2, PSA 127.2, QED 0.31
Compound (SMILES): O=C(O)c1ccc(N/N=C/C2=C(N3CCOCC3)/C(=C\c3ccccc3)CC2)cc1
InChIKey: JKGHEBZJPBMGTF-NGQWCWHYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.48, ALogP 4.25, HBA 5, HBD 2, PSA 74.16, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)c1c(/N=C/c2c(O)ccc3ccccc23)cnn1C
InChIKey: FPVBAVVATBTESR-ZMOGYAJESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.44, ALogP 4.29, HBA 6, HBD 2, PSA 88.74, QED 0.49
Compound (SMILES): NCCO/C=C/C(N)C(=O)O
InChIKey: USGUVNUTPWXWBA-HNQUOIGGSA-N
Target: 1-aminocyclopropane-1-carboxylate synthase 5 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q37001
Assay: Competitive inhibition of Arabidopsis thaliana recombinant ACS5 expressed in Escherichia coli (BL21) assessed as oxidation of ACC to ethylene by Lineweaver-Burk plot analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 160.17, ALogP -1.11, HBA 4, HBD 3, PSA 98.57, QED 0.35
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1
InChIKey: ODBFMYPSIIDVQV-YBFXNURJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.79, ALogP 4.23, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(N)=O)o1
InChIKey: UTTQLKOMYHTDIN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.26, ALogP 1.87, HBA 6, HBD 2, PSA 132.99, QED 0.49