lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccccc2F)ccc1-n1cnc(C)c1
InChIKey: WHTOUULQSYTABS-XDHOZWIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(C#N)cc2)ccc1-n1cnc(C)c1
InChIKey: OPHICEWCHQQLDC-CIAFOILYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 455.52, ALogP 3.73, HBA 8, HBD 1, PSA 95.9, QED 0.63
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: IVHPMGRSWKGUQU-QGMBQPNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 466.49, ALogP 4.14, HBA 7, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: OVUOEIDUATYWDY-CAOOACKPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.48, ALogP 4.27, HBA 7, HBD 1, PSA 72.11, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(F)cn2)ccc1-n1cnc(C)c1
InChIKey: BWRYOPQHNVLWIK-VCHYOVAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 449.49, ALogP 3.39, HBA 8, HBD 1, PSA 85, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cncc(F)c2)ccc1-n1cnc(C)c1
InChIKey: PYIFQPHKHQKXCO-QGMBQPNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 449.49, ALogP 3.39, HBA 8, HBD 1, PSA 85, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@@]3(c2ccc(F)cc2)[C@@H](C)O)ccc1-n1cnc(C)c1
InChIKey: ZSXIXOQFSWLHFD-VDERSNIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 462.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@@]3(c2ccc(F)cc2)[C@H](C)O)ccc1-n1cnc(C)c1
InChIKey: ZSXIXOQFSWLHFD-UPYDVREFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): COC[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIKey: LCLGRGSZAHBYKL-MMINWYLUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 462.52, ALogP 4.65, HBA 7, HBD 0, PSA 61.11, QED 0.53
Compound (SMILES): CNC[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIKey: IPZDAOANJKXYFV-MMINWYLUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.54, ALogP 4.22, HBA 7, HBD 1, PSA 63.91, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: IVPXROGYDJMEFP-XHBHTSLYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 475.57, ALogP 4.57, HBA 7, HBD 0, PSA 55.12, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CNCCO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: FNTBTXYBTABABP-XHBHTSLYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.57, ALogP 3.59, HBA 8, HBD 2, PSA 84.14, QED 0.47
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)C(C)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: KYXYOHPAGQAELB-NAAOHXBZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.58, ALogP 4.48, HBA 7, HBD 0, PSA 72.19, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)S(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: LZSBLSJQJHXKLB-XHBHTSLYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 539.63, ALogP 3.9, HBA 8, HBD 0, PSA 89.26, QED 0.45
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated notch signaling in HEK293 cells transfected with human APP Swedish and London mutation and Notch1 with truncated extracellular EGF repeat domain assessed as production of notch intracellular domain by MSD-based sandwich immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): COCCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NOC1(C)c1ccc(F)cc1
InChIKey: RKQWUFNXVWGBIH-NTUHNPAUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 464.54, ALogP 4.9, HBA 7, HBD 0, PSA 61.11, QED 0.42
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ZBQSQLZJIGVCBL-CPNJWEJPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 13702 nM (pChEMBL 4.860000133514404)
Descriptors: MW 432.5, ALogP 5.02, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta40 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cccc(F)c1.O=C(O)C(F)(F)F
InChIKey: BEMZPUWTWYYFKI-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  1490 nM (pChEMBL 5.827000141143799)
Descriptors: MW 414.46, ALogP 2.12, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): Cc1cccc(N2CCN(CC(O)COc3ccc4ccccc4c3)CC2)c1
InChIKey: UQXRWFYIVPGOFJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92420 nM (pChEMBL 4.033999919891357)
Descriptors: MW 376.5, ALogP 3.71, HBA 4, HBD 1, PSA 35.94, QED 0.71
Compound (SMILES): COc1cc2nc3n(c(=O)c2cc1OC)-c1cc2ccccc2cc1C(=O)NC3Cc1ccccc1
InChIKey: ONYPRVIKURZWHM-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 11850 nM (pChEMBL 4.929999828338623)
Descriptors: MW 477.52, ALogP 4.58, HBA 6, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): Clc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIKey: PHNXNPZJZWLACS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10050 nM (pChEMBL 5)
Descriptors: MW 339.78, ALogP 4.14, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccc(F)cc1
InChIKey: OADKNQYHZBAGPD-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 322.25, ALogP 1.8, HBA 6, HBD 1, PSA 111.68, QED 0.49
Compound (SMILES): CC/C(=C\c1ccc(Cl)cc1)c1ccncc1
InChIKey: AOAIMWZHKDELLZ-ACCUITESSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 243.74, ALogP 4.69, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)cc1Cl
InChIKey: VFCMTPJMDJVWMH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  68300 nM (pChEMBL 4.165999889373779)
Descriptors: MW 389.86, ALogP 3.75, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): Fc1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: GDVXBXRWLCQFNJ-ZVHZXABRSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 343.41, ALogP 5.27, HBA 3, HBD 1, PSA 29.32, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(Cl)c3s2)cc1
InChIKey: NVOXCOFCPZJSKO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 437.97, ALogP 4.54, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)cc1C
InChIKey: GMDOEFOJWPBPDI-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 413.46, ALogP 1.02, HBA 10, HBD 2, PSA 141.55, QED 0.45
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cc(SCCC(=O)O)c(O)c3ccccc23)cc1C
InChIKey: KXENAUPGZZIEGO-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 445.56, ALogP 4.84, HBA 5, HBD 3, PSA 103.7, QED 0.36
Compound (SMILES): CC1(C)CC(=O)C=C(C#CC2(O)CCCCC2)C1
InChIKey: PYNFTEAWDMDLED-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 246.35, ALogP 3, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): Cc1ccc2c(C)c(C(=O)N3CCC(N4CCC(C(=O)NC5CC5)CC4)CC3)oc2c1
InChIKey: ASOSEZNOEIGBHE-UHFFFAOYSA-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  14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 423.56, ALogP 3.64, HBA 4, HBD 1, PSA 65.79, QED 0.82
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O
InChIKey: FQRHOOHLUYHMGG-BTJKTKAUSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 326.47, ALogP 4.44, HBA 4, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1.O
InChIKey: XSITZVFUXCLFMK-YCBFMBTMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000570a PPARG
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 495.58, ALogP 4.94, HBA 6, HBD 2, PSA 91.76, QED 0.27
Compound (SMILES): COc1ccc(C(=O)NCc2cnn(C)c2C)cc1OC1CCN(C(C)C)CC1
InChIKey: RXWXOMFJRAEDCG-UHFFFAOYSA-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  4468.02 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.52, ALogP 2.92, HBA 6, HBD 1, PSA 68.62, QED 0.77
Compound (SMILES): NC(=S)NN=Cc1nccc2c(C(F)(F)C(F)(F)C(F)(F)F)cccc12
InChIKey: IYJACKLHQZCAOV-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 398.31, ALogP 3.69, HBA 3, HBD 2, PSA 63.3, QED 0.36
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cc(C)cs3)sc2c1
InChIKey: SQWILUJSHXZIGV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 330.48, ALogP 5.26, HBA 4, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c2c1C(c1ccc(OC)cc1)(C(F)(F)F)N/C(=N\c1ccc(C)cc1)O2
InChIKey: RVWMLMKRZYXLHK-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 536.51, ALogP 5.45, HBA 7, HBD 1, PSA 86.97, QED 0.34
Compound (SMILES): CC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=O)C4(C)OC(=O)CC32)C1
InChIKey: RZDJJWQUCPCDTP-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 3853 nM (pChEMBL 5.409999847412109)
Descriptors: MW 388.5, ALogP 3.99, HBA 5, HBD 0, PSA 69.67, QED 0.67
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)C1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: OYUXWNHSCZDAOS-WHDJBOALSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  88 nM (pChEMBL 7.056000232696533)
Descriptors: MW 418.54, ALogP 3.27, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)N(c1ccccc1)c1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIKey: JTYMLOMKQQLUFR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6120 nM (pChEMBL 5.2129998207092285)
Descriptors: MW 423.5, ALogP 5.29, HBA 6, HBD 1, PSA 101.26, QED 0.44
Compound (SMILES): CCc1ccc(NC(=O)C2CC3CCC2C3)cc1
InChIKey: LCLDCNNUBMODCT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-SAR analysis for compounds that activate KCNQ2 potassium channels on automated patch clamp. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287, AID493038]
Measurement: EC50  920 nM (pChEMBL 6.035999774932861)
Descriptors: MW 243.35, ALogP 3.62, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc(-c3noc(/C=C/c4ccccc4)n3)cc2)cc1
InChIKey: DTBBYQOWPCLNFI-VCHYOVAHSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 425.49, ALogP 5.49, HBA 5, HBD 1, PSA 77.25, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(/C=N/Nc2ccc(C(=O)c3c(C)cc4ccccn34)cc2[N+](=O)[O-])cc1
InChIKey: JVYNQFWKALGFLL-CVKSISIWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.47, ALogP 4.79, HBA 7, HBD 2, PSA 118.11, QED 0.18
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: MJRPVKBBGKMBST-FERBBOLQSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  100 nM (pChEMBL 7)
Descriptors: MW 478.54, ALogP 3.66, HBA 4, HBD 2, PSA 64.68, QED 0.59
Compound (SMILES): O=c1c2ccccc2nc(/C=C\c2ccccc2Cl)n1Cc1ccccc1
InChIKey: DQZRVUIYEHKYDN-PFONDFGASA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 372.86, ALogP 5.27, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): O=C(NCCN1CCC(C(=O)NCC2CC2)CC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: PJHSYDJXFHSIHN-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.5, ALogP 2.81, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): Cc1cc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c(C)c1
InChIKey: CYGYKOUDYYAWKC-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 430.57, ALogP 3.14, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): COc1cc(-c2cnc3c(NC=O)cc(-c4cccc(C(=O)NCCN(C)C)c4)cn23)cc(OC)c1OC
InChIKey: UQZSUUYOFKMTNU-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 517.59, ALogP 3.55, HBA 8, HBD 2, PSA 106.43, QED 0.29
Compound (SMILES): O=C1NC(=O)C(Nc2ccccc2)C(=O)N1
InChIKey: DXFUYLCZFPJMIS-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  28500 nM (pChEMBL 4.545000076293945)
Descriptors: MW 219.2, ALogP -0.17, HBA 4, HBD 3, PSA 87.3, QED 0.6
Compound (SMILES): CCN(C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1C)c1nc2ccccc2s1
InChIKey: JZBMCLBFZNFOJY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 431.58, ALogP 4.3, HBA 5, HBD 0, PSA 70.58, QED 0.56
Compound (SMILES): CN(C(=O)C1Cc2c(-c3ccccc3Oc3ccccc3)ccnc2O1)c1ccccc1
InChIKey: YJMZDGNSGJGFJY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.48, ALogP 5.51, HBA 4, HBD 0, PSA 51.66, QED 0.43
Compound (SMILES): Nc1nc(N)c2cc([N+](=O)[O-])ccc2n1
InChIKey: YZMJNZRTRWPJFY-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Binding affinity to Leishmania major pteridine reductase 1
Measurement: Kd = 261.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 205.18, ALogP 0.7, HBA 6, HBD 2, PSA 120.96, QED 0.52
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1ccccc1
InChIKey: TVUOBKZZHRDIPA-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 3.21, HBA 5, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): N#C/C(=C/c1ccc(OC(=O)c2ccc(Br)s2)cc1)c1nc2ccccc2[nH]1
InChIKey: NBBLYDLYKQYOPP-KAMYIIQDSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 1818 nM (pChEMBL 5.739999771118164)
Descriptors: MW 450.32, ALogP 5.67, HBA 5, HBD 1, PSA 78.77, QED 0.25
Compound (SMILES): COC(=O)C=C1CCC2C3CCC4=CC(=O)C(Br)CC4(C)C3C(=O)CC12C
InChIKey: VGARIQOMXRAOII-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64597 nM (pChEMBL 4.190000057220459)
Descriptors: MW 435.36, ALogP 4.17, HBA 4, HBD 0, PSA 60.44, QED 0.35
Compound (SMILES): COCc1c(C(=O)Nc2nc3ccc(C)cc3s2)sc2cccc(F)c12
InChIKey: SYQDAQMLOUYVSA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 386.47, ALogP 5.36, HBA 5, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): O=C(CC(CC(=O)c1ccc(Cl)cc1)c1ccccc1C(=O)O)c1ccc(Cl)cc1
InChIKey: JPPVSUFPMNXAHD-UHFFFAOYSA-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  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 441.31, ALogP 6.32, HBA 3, HBD 1, PSA 71.44, QED 0.42
Compound (SMILES): Cn1c(=O)n(C2CCN(CCNC(=O)c3ccc4ccccc4c3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: JKHGBXHQWTYKSZ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 428.54, ALogP 3.56, HBA 5, HBD 1, PSA 59.27, QED 0.53
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.O
InChIKey: PGHSKTKIQIBATG-ZAAWVBGYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4076 nM (pChEMBL 5.389999866485596)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): CC(=O)c1cccc(-c2ccnc3c2CC(C(=O)Nc2cccc(OC(F)(F)F)c2)O3)c1
InChIKey: AJFNOQACQPVCHG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9720 nM (pChEMBL 5.01200008392334)
Descriptors: MW 442.39, ALogP 4.79, HBA 5, HBD 1, PSA 77.52, QED 0.58
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: FJCRIJHIVVTYPL-HNHCEFMUSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91161 nM (pChEMBL 4.039999961853027)
Descriptors: MW 388.6, ALogP 3.78, HBA 3, HBD 3, PSA 75.35, QED 0.64
Compound (SMILES): Cn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: JKOXOGKONBCNPK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 351.43, ALogP 1.77, HBA 5, HBD 1, PSA 92.5, QED 0.89
Compound (SMILES): C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1
InChIKey: TZAZQBPEONRNLR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67479 nM (pChEMBL 4.171000003814697)
Descriptors: MW 286.29, ALogP 2.09, HBA 6, HBD 1, PSA 98.48, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(OC(F)F)cc1)C(C#N)=C(N)O2
InChIKey: SUVYRQXFEPVYTA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 394.38, ALogP 4, HBA 6, HBD 1, PSA 86.09, QED 0.72
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)N3CCC(c4cc(C)ccc4C)CC3)n2)cc1
InChIKey: LRUFYTMGSXHKFO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67532 nM (pChEMBL 4.170000076293945)
Descriptors: MW 419.53, ALogP 4.7, HBA 5, HBD 0, PSA 68.46, QED 0.58
Compound (SMILES): CCCCCCCCNS(=O)(=O)CCNCCc1ccccc1
InChIKey: MKSFRRMPGFANFG-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 > 89128 nM (pChEMBL 4.050000190734863)
Descriptors: MW 340.53, ALogP 3.1, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CCc1nc2ccccc2c(C(=O)OCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C
InChIKey: RHFOWZRQSPPKBC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.6, ALogP 2.42, HBA 9, HBD 2, PSA 149.61, QED 0.29
Compound (SMILES): CCN(CC)CCCNc1ncnc2scc(-c3ccc(F)cc3)c12
InChIKey: LOJPHQUCHILPOX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.49, ALogP 4.64, HBA 5, HBD 1, PSA 41.05, QED 0.6
Compound (SMILES): O=C(O)c1cccc2c1Cc1cc(Cl)ccc1-2
InChIKey: WPZAKZHZWYRFLD-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1133 nM (pChEMBL 5.949999809265137)
Descriptors: MW 244.68, ALogP 3.61, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(C(C)C)cc4s3)cc2)C1
InChIKey: XLMMLQBXSMDFBT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 471.65, ALogP 5.34, HBA 5, HBD 1, PSA 79.37, QED 0.54
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(O)cc2O)cc1OC
InChIKey: MWXSUVGIJWIBDJ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  60210 nM (pChEMBL 4.21999979019165)
Descriptors: MW 312.33, ALogP 3.17, HBA 5, HBD 3, PSA 87.6, QED 0.69
Compound (SMILES): FC(F)(F)c1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIKey: RBCPRQOAWQLMTN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92401 nM (pChEMBL 4.033999919891357)
Descriptors: MW 322.33, ALogP 2.82, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): CC(C)NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: PVSHSIGUJMRIEU-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.34, ALogP 0.97, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)N(CCc1ccccc1)Cc1ccccc1OCc1cccc(NC(=O)C2CCCC2)c1
InChIKey: DGTYRBRWFWAFKM-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 528.69, ALogP 7.37, HBA 4, HBD 1, PSA 67.87, QED 0.3
Compound (SMILES): CC(=O)Nc1nc2cc(C(N)=O)ccc2s1
InChIKey: KKKZFHNJZPQMCY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 235.27, ALogP 1.35, HBA 4, HBD 2, PSA 85.08, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cccc(OCc2cccc(NC(=O)c3ccccc3)c2)c1
InChIKey: VEJAOWKLLIGMDL-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.65, ALogP 7.46, HBA 4, HBD 1, PSA 67.87, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)C2CC3CCC2C3)cc1
InChIKey: CSXJSMPOTUWCIM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-SAR analysis for compounds that activate KCNQ2 potassium channels on automated patch clamp. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287, AID493038]
Measurement: EC50  750 nM (pChEMBL 6.125)
Descriptors: MW 229.32, ALogP 3.37, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1O
InChIKey: NDZLCFZIVTYPPG-FRKPEAEDSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 alpha Activity Measured in Biochemical System Using Microfluidics - 2063-06_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 318.29, ALogP 2.16, HBA 8, HBD 2, PSA 119.11, QED 0.48
Compound (SMILES): Cc1ccc(N2C(=S)SC3CS(=O)(=O)CC32)cc1
InChIKey: QYFLTWYPVSSONI-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 299.44, ALogP 2, HBA 4, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): COc1cc(CN2c3ccccc3C(=O)CS2(=O)=O)cc(OC)c1
InChIKey: DOYAFDHFPWULLP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.39, ALogP 2.24, HBA 5, HBD 0, PSA 72.91, QED 0.85
Compound (SMILES): CC(=O)OCC1OC(n2c(S)c(C#N)c(-c3ccccc3)c(C#N)c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: VCLBRSHSHHATBT-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 502.85 nM (pChEMBL 6.300000190734863)
Descriptors: MW 583.58, ALogP 1.8, HBA 14, HBD 1, PSA 184.01, QED 0.28
Compound (SMILES): Nc1c(Cl)cc(-c2cn(CCC(=O)O)c(-c3ccncc3)n2)cc1Cl
InChIKey: BKOWGGKBOPWNNJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 12851 nM (pChEMBL 4.889999866485596)
Descriptors: MW 377.23, ALogP 3.98, HBA 5, HBD 2, PSA 94.03, QED 0.66
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: ZRVAJQMMZUJLPH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 371.32, ALogP 2.39, HBA 4, HBD 2, PSA 87.74, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3)c2COc2ccc3ccccc3c2)cn1
InChIKey: QVPJJIZGBNPDJO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 465.51, ALogP 4.72, HBA 7, HBD 1, PSA 91.16, QED 0.36
Compound (SMILES): CCOC(=O)CSc1nnc(CNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)n1C
InChIKey: WNXUPYRBPYUWNP-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 466.56, ALogP 2.6, HBA 10, HBD 1, PSA 113.8, QED 0.35
Compound (SMILES): COCCn1c(SCC(=O)Nc2cccc(C)c2)nnc1C(C)C
InChIKey: YMIGYJBTBGKPDP-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.47, ALogP 3.09, HBA 6, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): CC(NC(=O)c1ccc2[nH]cnc2c1)c1ccccc1
InChIKey: PBTWMUDAMPAPBI-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  22730 nM (pChEMBL 4.64300012588501)
Descriptors: MW 265.32, ALogP 3.05, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(CN1C(=O)CSC1=O)N1CCc2ccccc2C1
InChIKey: QLDKXRHHYSPMQK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  80800 nM (pChEMBL 4.0929999351501465)
Descriptors: MW 290.34, ALogP 1.27, HBA 4, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): C[S+]([O-])CCC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: OHBLCPSPVBXNBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.38, ALogP 0.19, HBA 4, HBD 2, PSA 106.53, QED 0.7
Compound (SMILES): Fc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: UDJPONGMKOTMMB-VCHYOVAHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 253.28, ALogP 3.75, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1sccc1Cl
InChIKey: JIFQARCSCBNIIB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 329.23, ALogP 4.92, HBA 4, HBD 1, PSA 41.99, QED 0.73