lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)c(OC)c1
InChIKey: QMKUWGUGYOQLNT-BZZOAKBMSA-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 424.45, ALogP 3.3, HBA 7, HBD 2, PSA 102.52, QED 0.63
Compound (SMILES): O=[N+]([O-])/C=C/c1cc2ccccc2[nH]1
InChIKey: ZUQXVMIIRIIGTQ-AATRIKPKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 188.19, ALogP 2.42, HBA 2, HBD 1, PSA 58.93, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=S)N/N=C1\CC(C)(C)Oc2ccc(O)cc21
InChIKey: XGQADHJSGQXEAR-LTGZKZEYSA-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 355.46, ALogP 3.95, HBA 4, HBD 3, PSA 65.88, QED 0.56
Compound (SMILES): Oc1ccc(Cl)cc1/N=C/c1sc2ccccc2c1Cl
InChIKey: AWZCZZCNLMDIIW-QGMBQPNBSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 322.22, ALogP 5.66, HBA 3, HBD 1, PSA 32.59, QED 0.61
Compound (SMILES): COC(=O)/N=C/c1c(NCc2ccccc2)nc2c(C)cccn2c1=O
InChIKey: WIFXGNNGEACWED-CIAFOILYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.38, ALogP 2.8, HBA 6, HBD 1, PSA 85.06, QED 0.73
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccccn1
InChIKey: KLKLLTFJEXWZTL-BUVRLJJBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 363.39, ALogP 3.95, HBA 4, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): NC1=Nc2ccccc2Sc2cccc(F)c21
InChIKey: PQWQVZVWCFLQGK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd = 325000 nM (pChEMBL 3.490000009536743)
Descriptors: MW 244.29, ALogP 3.33, HBA 3, HBD 1, PSA 38.38, QED 0.77
Compound (SMILES): CC1C/C(=N\NC(N)=S)c2cc(Cl)ccc2S1
InChIKey: DYYCEOPBEBBQND-NTEUORMPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 285.83, ALogP 2.76, HBA 3, HBD 2, PSA 50.41, QED 0.62
Compound (SMILES): O=[N+]([O-])/C(CN1CCOCC1)=N\Nc1ccc(Br)cc1
InChIKey: ANJLKFJOXRIVPM-QINSGFPZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.18, ALogP 1.78, HBA 6, HBD 1, PSA 80, QED 0.39
Compound (SMILES): N#Cc1c(Sc2ncc(C(F)(F)F)cc2Cl)nsc1C/C=N\OCc1ccccc1Br
InChIKey: IKHDXSOWIPSNOT-UYOSMMAWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 547.81, ALogP 6.74, HBA 7, HBD 0, PSA 71.16, QED 0.24
Compound (SMILES): C/C(=N\Nc1ccccn1)c1ccc(OC(F)F)cc1
InChIKey: LEGCXQSOMUEEJW-VCHYOVAHSA-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 277.27, ALogP 3.52, HBA 4, HBD 1, PSA 46.51, QED 0.67
Compound (SMILES): CC(C)Oc1ccc(-c2noc(-c3ccc(NC4CCC(C(=O)O)C4)cc3)n2)cc1C(F)(F)F
InChIKey: PSYVPXWWLKLHBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.47, ALogP 5.87, HBA 6, HBD 2, PSA 97.48, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccco2)c(OC)c1
InChIKey: WHKAYOHMTQWTAJ-LPYMAVHISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.4, ALogP 3.31, HBA 6, HBD 2, PSA 102.16, QED 0.47
Compound (SMILES): CC1=C/C(=N\NC(=S)Nc2cccnc2)CC(C)(C)C1
InChIKey: GQPRFYNCYULXIG-QGOAFFKASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.42, ALogP 3.49, HBA 3, HBD 2, PSA 49.31, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccccc1Cl
InChIKey: FKLXMLNUDVRAJG-ZHACJKMWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 13.87 nM (pChEMBL 7.860000133514404)
Descriptors: MW 257.72, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCN(CC)c1ccc(/C=C2\CCC(/C=N/NC(=O)c3ccc(=O)n(C)c3)=C2N2CCOCC2)cc1
InChIKey: KMLXHMAYCCRLRY-UKCKPQGZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.62, ALogP 3.41, HBA 7, HBD 1, PSA 79.17, QED 0.45
Compound (SMILES): COc1ccc2c(c1)-c1nc(/N=C/c3ccc(O)c(OC)c3)sc1CC2
InChIKey: UJQZNKYKJTWKJX-SRZZPIQSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.44, ALogP 4.38, HBA 6, HBD 1, PSA 63.94, QED 0.7
Compound (SMILES): Cc1cccc(/C=C2/SC(N/N=C3\CC4CCC3(C)C4(C)C)=NC2=O)c1
InChIKey: KIKZTEFIKRIYPY-XGJDHLGVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.52, ALogP 4.76, HBA 4, HBD 1, PSA 53.82, QED 0.61
Compound (SMILES): O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1/N=C/c1ccc(O)cc1O
InChIKey: LAJWXUJCIIQPFK-AWQFTUOYSA-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 377.31, ALogP 2.79, HBA 7, HBD 2, PSA 133.34, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)cc1
InChIKey: VWASGXKHHQTKLJ-AFUMVMLFSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 425.87, ALogP 4.62, HBA 5, HBD 2, PSA 92.93, QED 0.43
Compound (SMILES): O=C(N/N=C/C1CC=CCC1)c1ccccc1O
InChIKey: KBPHACZLQCYTHO-XNTDXEJSSA-N
Target: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.29, ALogP 2.46, HBA 3, HBD 2, PSA 61.69, QED 0.49
Compound (SMILES): N#C/C(N=Nc1ccccc1O)=N/Nc1ccccc1O
InChIKey: AOBOENGQFGWLIJ-BHXCPLFDSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  10898 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 281.28, ALogP 3.13, HBA 6, HBD 3, PSA 113.36, QED 0.26
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIKey: JBZDQRYAZUFBTL-GIJQJNRQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 361.74, ALogP 2.78, HBA 6, HBD 1, PSA 103.06, QED 0.51
Compound (SMILES): CCOc1ccc(Oc2c(Cl)c(C)nn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: HXKCVXVETKHWKF-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 5. (Class of assay: confirmatory) 
Measurement: IC50  14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 420.9, ALogP 5.6, HBA 5, HBD 0, PSA 53.35, QED 0.41
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)/c1=N\C(=O)c1cccnc1
InChIKey: GYPYMLWOKJUWOX-SLMZUGIISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.51, ALogP 2.31, HBA 9, HBD 0, PSA 117.15, QED 0.23
Compound (SMILES): O=C(CSc1nc2ccccc2o1)N/N=C/c1ccc(O)c(O)c1
InChIKey: HMUDYJJCLSVFJC-CAOOACKPSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 343.36, ALogP 2.48, HBA 7, HBD 3, PSA 107.95, QED 0.28
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1
InChIKey: AGJRXCFJPQXZKA-HUIFRNELSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54705 nM (pChEMBL 4.26200008392334)
Descriptors: MW 1162.54
Compound (SMILES): OCCC(Nc1nc2ccc(-c3ccncc3)cc2s1)c1ccccc1
InChIKey: HOBMVEVXDIOMDM-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.47, ALogP 4.89, HBA 5, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc2c(c1)CCc1sc3ncnc(N)c3c1-2
InChIKey: DCTBPIBEQFLAOQ-UHFFFAOYSA-N
Target: 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 401.5, ALogP 4.99, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): Clc1ccccc1/C=C/c1ccnc2ccccc12
InChIKey: DVQQCTSFLJNTCY-MDZDMXLPSA-N
Target: 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 265.74, ALogP 5.06, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cc1occc1C(=O)N/N=C/C=C/c1ccc(N(C)C)cc1
InChIKey: FBUNRXOKEMUEOJ-MFVXBXEFSA-N
Target: 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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.36, ALogP 3.08, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cnn3c(-c4ccccc4)ccnc23)c1
InChIKey: PDDNOJLLBVAHLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3.67, HBA 6, HBD 1, PSA 77.75, QED 0.58
Compound (SMILES): CC(C)NC(=S)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIKey: YGRFQTPANYWCIP-WOJGMQOQSA-N
Target: 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 393.61, ALogP 4.07, HBA 6, HBD 2, PSA 52.55, QED 0.46
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1ccc(Cl)c(Cl)c1
InChIKey: VMWVYUDRQDYCBN-UFFVCSGVSA-N
Target: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.31, ALogP 4.81, HBA 6, HBD 2, PSA 71.75, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1cccs1
InChIKey: FFVGRIFNASHCKX-DEDYPNTBSA-N
Target: 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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.42, ALogP 4.09, HBA 4, HBD 1, PSA 50.69, QED 0.54
Compound (SMILES): Cn1c(SCC(=O)N/N=C/c2ccc(O)c(O)c2)nc2ccccc21
InChIKey: YTUONBJKSAPACR-GIJQJNRQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.41, ALogP 2.23, HBA 7, HBD 3, PSA 99.74, QED 0.28
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2cc3c(OC)cc(OC)c(OC)c3[nH]2)cc1
InChIKey: AVBVTRJODIFTFO-WSDLNYQXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.43, ALogP 3.36, HBA 6, HBD 2, PSA 94.17, QED 0.45
Compound (SMILES): CSC1=N/C(=C\c2c[nH]c3ccccc23)C(=O)N1
InChIKey: MRDGQLKPAZJMQY-WDZFZDKYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 2783 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.32, ALogP 2.36, HBA 3, HBD 2, PSA 57.25, QED 0.77
Compound (SMILES): CN(C)CC(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: SLKCVFPEQGHNSI-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 427.94, ALogP 3.07, HBA 6, HBD 3, PSA 98.83, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2cc3c(cc2Br)OCO3)cc1
InChIKey: KOIOEOYEOXPWEI-IUXPMGMMSA-N
Target: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.25, ALogP 2.8, HBA 5, HBD 1, PSA 76.99, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1cccc(Br)c1
InChIKey: GCIVUOPADWJTRM-VGOFMYFVSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.19, ALogP 3.18, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2\C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1
InChIKey: DMZUKUUYYIHXNG-YYADALCUSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.48, ALogP 4.06, HBA 5, HBD 2, PSA 112.9, QED 0.61
Compound (SMILES): Cc1cc2ncn(/N=C/c3ccc([N+](=O)[O-])o3)c2cc1C
InChIKey: SNJJEQAHOQSQCU-FRKPEAEDSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.28, ALogP 3.04, HBA 6, HBD 0, PSA 86.46, QED 0.42
Compound (SMILES): Clc1nc2ccccc2cc1/C=N/Nc1nc2ccccc2[nH]1
InChIKey: WDHRQCWTBYKJOT-VXLYETTFSA-N
Target: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.77, ALogP 4.21, HBA 4, HBD 2, PSA 65.96, QED 0.34
Compound (SMILES): O=c1c(NCc2ccccc2F)c(Nc2ccncc2)c1=O
InChIKey: GPKQGYSDQQIJLW-UHFFFAOYSA-N
Target: 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 > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.29, ALogP 2.17, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): Clc1ccc(N/N=C(\c2ccccc2)c2ccccn2)nc1
InChIKey: YHHFKWKMXWRVTJ-OQKWZONESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 308.77, ALogP 3.99, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1cc(Cl)ccc1O)c1ccc(Br)s1
InChIKey: LXQZUQKGQOUOEE-FRKPEAEDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.66, ALogP 4.02, HBA 4, HBD 2, PSA 61.69, QED 0.63
Compound (SMILES): CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(CCN)nccn23)n1
InChIKey: UTMRCMCLMBDPNW-UHFFFAOYSA-N
Target: 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 > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.51, ALogP 2.92, HBA 8, HBD 3, PSA 114.25, QED 0.39
Compound (SMILES): Nc1nc(SCC(=O)Nc2ncccn2)nc2nc[nH]c12
InChIKey: MFHIORLTERCBNH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 302.32, ALogP 0.46, HBA 8, HBD 3, PSA 135.36, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1cccc([N+](=O)[O-])c1
InChIKey: NPMWGRLXMPLNMQ-VGOFMYFVSA-N
Target: 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 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.19, ALogP 3.18, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC3CSC3)cc2)cc1
InChIKey: OEQUYEPUISUVMJ-VCHYOVAHSA-N
Target: Cytochrome P450 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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.48, ALogP 2.8, HBA 5, HBD 1, PSA 67.76, QED 0.63
Compound (SMILES): c1ccc(Cn2cc(-c3ccc4[nH]nc(-c5ccccc5)c4c3)nn2)cc1
InChIKey: AGYZUONRISUOIK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 351.41, ALogP 4.54, HBA 4, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): CCOc1ccc(Oc2c(Cl)c(N3CCCCC3)nn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: YGPUOLNQYBFUQK-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 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490, ALogP 6.28, HBA 6, HBD 0, PSA 56.59, QED 0.31
Compound (SMILES): CN(Cc1cc(Cl)c(O)c2ncccc12)C1CCCCC1
InChIKey: JHYHWHUTTXJICB-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.82, ALogP 4.36, HBA 3, HBD 1, PSA 36.36, QED 0.92
Compound (SMILES): CC(C)C/N=C/C1=C(O)c2ccccc2C1=O
InChIKey: BYUNFCURENSSJR-OVCLIPMQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 229.28, ALogP 2.88, HBA 3, HBD 1, PSA 49.66, QED 0.81
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(Br)cc1.O=S(=O)(O)O
InChIKey: GQRYSBDPFDSUKG-LZMXEPDESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.19, ALogP 3.98, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): COc1ccc2c(Cl)c(-c3nnc4n3CCC4)sc2c1
InChIKey: FPKYIGIMMVDBFZ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 305.79, ALogP 3.77, HBA 5, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3ccc4c(c3)OCO4)[nH]n2)cc1OC
InChIKey: JIBQRJDGJCIOLE-UFFVCSGVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.39, ALogP 2.59, HBA 7, HBD 2, PSA 107.06, QED 0.49
Compound (SMILES): N#Cc1ccccc1C(C#N)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: CNTXOKFFKSQEJL-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 5. (Class of assay: confirmatory) 
Measurement: IC50  9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 410.86, ALogP 4.63, HBA 5, HBD 0, PSA 82.47, QED 0.49
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1
InChIKey: XZAYZAQTAXJVOT-KPKJPENVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.25, ALogP 0.09, HBA 9, HBD 2, PSA 148.43, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCOCC5)cnc(N)c34)cc2)c1
InChIKey: HKZKELVPGXJIMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 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 497.62, ALogP 5.18, HBA 6, HBD 3, PSA 92.51, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1
InChIKey: XKZINYYXWJEYEL-UHFFFAOYSA-N
Target: 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 454.56, ALogP 5.9, HBA 6, HBD 3, PSA 97.86, QED 0.31
Compound (SMILES): CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)csc12
InChIKey: KNARVZUUCLIBGV-UHFFFAOYSA-N
Target: 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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.94, ALogP 5.2, HBA 5, HBD 4, PSA 109.14, QED 0.34
Compound (SMILES): CCCN(CCC)c1ccc(/C=C/c2ccc3cc(OCC)ccc3n2)cc1
InChIKey: BAXMFOTYCJGOCE-YRNVUSSQSA-N
Target: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.53, ALogP 6.43, HBA 3, HBD 0, PSA 25.36, QED 0.43
Compound (SMILES): NC(=S)N/N=C/c1ccccc1OCCSc1ccc(Cl)cc1
InChIKey: XHKYETSPFSDHAH-YBFXNURJSA-N
Target: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.91, ALogP 3.68, HBA 4, HBD 2, PSA 59.64, QED 0.26
Compound (SMILES): COc1cc2cnc3c(c2cc1OC)C(=O)NC3=O
InChIKey: KTRGYJLQTZDGPX-UHFFFAOYSA-N
Target: 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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.23, ALogP 1.14, HBA 5, HBD 1, PSA 77.52, QED 0.82
Compound (SMILES): O=C1Nc2cc(-c3ccc(O)cc3)ccc2C1=Cc1ccc[nH]1
InChIKey: SDBOIBYRBWPIEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.33, ALogP 3.88, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): COc1ccc(-c2nc3cnccn3c2NC2CCCCC2)cc1-c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIKey: MWCWJCYLPPMFON-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 = 9175 nM (pChEMBL 5.039999961853027)
Descriptors: MW 432.96, ALogP 6.47, HBA 5, HBD 1, PSA 51.45, QED 0.39
Compound (SMILES): Cc1c(NC2CCC(N)CC2)nc2ccnn2c1Nc1ccc(F)c(Cl)c1
InChIKey: RVONHYLJCYPGQH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.88, ALogP 4.26, HBA 6, HBD 3, PSA 80.27, QED 0.62
Compound (SMILES): Cc1cccc(-c2cccc3onc(N)c23)c1
InChIKey: ZBQOHMKSDBXJBL-UHFFFAOYSA-N
Target: 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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.26, ALogP 3.39, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2cccc(/C=N/NC3=NC(=O)C(CC(=O)O)S3)c2)cc1
InChIKey: QGRISHUEGBRCRW-RGVLZGJSSA-N
Target: 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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 463.49, ALogP 1.86, HBA 9, HBD 2, PSA 143.72, QED 0.34
Compound (SMILES): COc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2
InChIKey: UOVCGJXDGOGOCZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.79, ALogP 4.75, HBA 4, HBD 2, PSA 62.3, QED 0.54
Compound (SMILES): CC/N=C1/S/C(=C/c2cc(C)n(-c3ccccn3)c2C)C(=O)N1CC
InChIKey: QUNPTKLUUPWEAK-ZIWPDZPSSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 5 (S1P5) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50  720 nM (pChEMBL 6.14300012588501)
Descriptors: MW 354.48, ALogP 3.8, HBA 5, HBD 0, PSA 50.49, QED 0.78
Compound (SMILES): CC1=NC2=C(C(=O)CCC2)C(c2cc3c(cc2Br)OCO3)/C1=C(\O)OCCOC(C)C
InChIKey: HGOOQGKPUKXHGF-BSYVCWPDSA-N
Target: 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 = 100000 nM (pChEMBL 4)
Descriptors: MW 492.37, ALogP 4.95, HBA 7, HBD 1, PSA 86.58, QED 0.45
Compound (SMILES): C=CCNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: DLUXKEANXIDNTQ-MDWZMJQESA-N
Target: 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 264.31, ALogP 1.58, HBA 4, HBD 2, PSA 79.56, QED 0.28
Compound (SMILES): NC(COc1cncc(-c2ccc3c(c2)C(=Cc2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1
InChIKey: NWMPVMMGSHXANZ-UHFFFAOYSA-N
Target: 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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.52, ALogP 4.52, HBA 4, HBD 3, PSA 93.03, QED 0.37
Compound (SMILES): COc1cccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)c1
InChIKey: CYLGCMABIBXHIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.46, ALogP 4.13, HBA 6, HBD 2, PSA 97.72, QED 0.43
Compound (SMILES): O=c1c(NCc2ccc(Cl)cc2)c(Nc2ccncc2)c1=O
InChIKey: LCKDESRGCHSHHO-UHFFFAOYSA-N
Target: 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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.74, ALogP 2.69, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CN(c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O)S(C)(=O)=O
InChIKey: MWYKOESKEDEXHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.47, ALogP 4.06, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CO/N=C\C(=N\Nc1ccc(OC)cc1)C(=O)c1ccccc1
InChIKey: LKNDICQRZVTUGV-XINTZDSYSA-N
Target: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.34, ALogP 2.98, HBA 6, HBD 1, PSA 72.28, QED 0.48
Compound (SMILES): CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)C(=O)O2)[C@](C)(O)C1
InChIKey: UYRDHEJRPVSJFM-VSWVFQEASA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV4 NS2B-NS3 serine protease expressed in human Huh7 cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 630.82, ALogP 7.21, HBA 7, HBD 2, PSA 105.59, QED 0.13
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2c(Cl)cccc12
InChIKey: OUORNBBPANSKFS-UHFFFAOYSA-N
Target: 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 366.73, ALogP 4.95, HBA 3, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC
InChIKey: QKUQAJZGQJUVIU-VAWYXSNFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.54, ALogP 3.72, HBA 8, HBD 2, PSA 119.51, QED 0.36
Compound (SMILES): CS(=O)(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: CNQGNADBGYCKKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.93, ALogP 2.95, HBA 6, HBD 3, PSA 112.66, QED 0.55
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cc(C)oc2C)cc1
InChIKey: YHURJBWRKUZKGY-CXUHLZMHSA-N
Target: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.31, ALogP 2.97, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc(Cl)s1
InChIKey: LPMLLEOMADJENW-LICLKQGHSA-N
Target: 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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.87, ALogP 3.79, HBA 3, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): Cc1ccc2nc(Nc3ccccc3)c(/C=N/O)c(=O)n2c1
InChIKey: WQAMFFJSEXOHTM-RQZCQDPDSA-N
Target: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.31, ALogP 2.55, HBA 6, HBD 2, PSA 78.99, QED 0.44
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)N/N=C/c1ccc2c(c1)OCO2
InChIKey: XZSAOYKGXIXKNQ-GIJQJNRQSA-N
Target: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.32, ALogP 1.91, HBA 6, HBD 3, PSA 100.38, QED 0.44
Compound (SMILES): Cc1sc2[nH]c(=O)n3nc(-c4ccncc4)nc3c2c1C
InChIKey: MONUZQWCBUZODF-UHFFFAOYSA-N
Target: 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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.34, ALogP 2.31, HBA 6, HBD 1, PSA 75.94, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: IEVNMZBVZZWMDL-LPYMAVHISA-N
Target: 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 381.43, ALogP 3.38, HBA 5, HBD 4, PSA 111.02, QED 0.47
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c1CCC(/C=N/CCCN(CC)CC)=C2Sc1ccccc1
InChIKey: BQMGPIIJXGVJCJ-MTDXEUNCSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 16620 nM (pChEMBL 4.78000020980835)
Descriptors: MW 513.73, ALogP 6.14, HBA 7, HBD 1, PSA 71, QED 0.21
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccccc3C(C)C)c2=O)cc1
InChIKey: JFZCBLREURRVAU-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 ~ 637 nM (pChEMBL 6.196000099182129)
Descriptors: MW 384.86, ALogP 4.87, HBA 5, HBD 0, PSA 53.35, QED 0.61
Compound (SMILES): Clc1ccc(-c2nc(/C=N/N3CCOCC3)c3ccccn23)cc1
InChIKey: PJVOAZMVIYLJHI-DEDYPNTBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.81, ALogP 3.32, HBA 5, HBD 0, PSA 42.13, QED 0.69
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)c(O)c1
InChIKey: QIYSLHWAFNWSNV-VCHYOVAHSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 302.76, ALogP 3.05, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Oc1ccc(/C=N/Nc2nccnc2Cl)cc1
InChIKey: AGLWYFYYLJIZHI-VIZOYTHASA-N
Target: 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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.67, ALogP 2.28, HBA 5, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)n1
InChIKey: ZEOQUGZCQLGFCM-ZAFJZLJTSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 95500 nM (pChEMBL 4.019999980926514)
Descriptors: MW 1218.65
Compound (SMILES): COc1cc(/C=N/NC(=S)NC2CC3C=CC2C3)cc(OC)c1OC
InChIKey: KTYWYQHDGYWPLM-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.47, ALogP 2.48, HBA 5, HBD 2, PSA 64.11, QED 0.35
Compound (SMILES): Cc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1
InChIKey: IEAMDIHJDSBRHO-VCHYOVAHSA-N
Target: 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 296.76, ALogP 4.04, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Nc1ncnc2c1C(=O)Nc1ccccc1N2
InChIKey: NKZVCOXZDFTYPG-UHFFFAOYSA-N
Target: 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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 227.23, ALogP 1.37, HBA 5, HBD 3, PSA 92.93, QED 0.63
Compound (SMILES): Cc1ccc2c(=O)c(/C=N/c3nc[nH]n3)coc2c1
InChIKey: RVWSKRAHTOOZAF-LHHJGKSTSA-N
Target: 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 254.25, ALogP 1.97, HBA 5, HBD 1, PSA 84.14, QED 0.71