lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(-c3ccc4ccccc4c3)cs2)CC1.Cl
InChIKey: WYGZPXJYEVPPBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 481.63, ALogP 4.47, HBA 7, HBD 0, PSA 54.26, QED 0.37
Compound (SMILES): COC(=O)[C@H](CC(C)C)N1Cc2cc(OC)cc(OC)c2-c2ccccc2S1(=O)=O
InChIKey: FWSNTOTUZAVUBL-SFHVURJKSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  55600 nM (pChEMBL 4.255000114440918)
Descriptors: MW 433.53, ALogP 3.46, HBA 6, HBD 0, PSA 82.14, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)n2c3ccccc3c3ccncc32)cc1
InChIKey: FVFDQLDLHVKRNV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Dose responses of compound inhibitions on streptokinase expression and effects on viability in Group A streptococci Measured in Microorganism System Using Plate Reader - 2014-03_Inhibitor_Dose_DryPowder_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1677]
Measurement: AC50 = 40863 nM (pChEMBL 4.389999866485596)
Descriptors: MW 286.33, ALogP 4.19, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): COc1cc(OC)cc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C(F)(F)F)c1
InChIKey: KYCCKYAFTIXCTC-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12807 nM (pChEMBL 4.889999866485596)
Descriptors: MW 410.34, ALogP 4.51, HBA 6, HBD 0, PSA 67.13, QED 0.62
Compound (SMILES): COC(=O)c1cnn(-c2ccc(Cl)cc2)c1/C=N/NC(N)=S
InChIKey: HHYLDEGKQSHYNO-FRKPEAEDSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 337.79, ALogP 1.48, HBA 6, HBD 2, PSA 94.53, QED 0.38
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)C(Cl)Cl)C(Cl)(Cl)Cl
InChIKey: NVXFVWXCRQGWNX-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 3.87, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): CC(=O)Oc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: RAKSDDMORMGWQQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 406.47, ALogP 4.2, HBA 8, HBD 0, PSA 83.04, QED 0.26
Compound (SMILES): c1nc(NCC2CCCOC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: NWQZSQAVEPZDBP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of Clk2 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.42, ALogP 3.86, HBA 6, HBD 1, PSA 65.5, QED 0.76
Compound (SMILES): COC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2)sc2ccc(OC)cc12
InChIKey: BNELERHTDAFBTA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 376.46, ALogP 3.77, HBA 6, HBD 0, PSA 69.67, QED 0.65
Compound (SMILES): O=C1C=CC(=O)N1c1ccccc1N1C(=O)C=CC1=O
InChIKey: UFFVWIGGYXLXPC-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  62160 nM (pChEMBL 4.205999851226807)
Descriptors: MW 268.23, ALogP 0.55, HBA 4, HBD 0, PSA 74.76, QED 0.73
Compound (SMILES): COc1ccc2c3c1OC1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl
InChIKey: MUZQPDBAOYKNLO-CJJIHIERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92384 nM (pChEMBL 4.033999919891357)
Descriptors: MW 315.37, ALogP 1.05, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CCCN2C)c(C)c1
InChIKey: OHFQNJAIZIYKSC-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 > 67321 nM (pChEMBL 4.171999931335449)
Descriptors: MW 246.35, ALogP 2.64, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COC(=O)COc1c(Cl)cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1OC
InChIKey: IUKVXOJSVKRJDB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 27810 nM (pChEMBL 4.559999942779541)
Descriptors: MW 436.85, ALogP 2.55, HBA 8, HBD 4, PSA 142.58, QED 0.41
Compound (SMILES): CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C5OC5(C)CCC4(COC(=O)C1O)C2(C)C31CO1
InChIKey: CLNDGDZYSDRNSO-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 > 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 518.56, ALogP 1.38, HBA 10, HBD 1, PSA 133.42, QED 0.28
Compound (SMILES): CCOC(=O)CCCNC(=O)c1cncc(Br)c1
InChIKey: GVUFOWYYJWCUKI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.17, ALogP 1.92, HBA 4, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1NC(=O)COc1ccc(Cl)cc1
InChIKey: XPDJOZLREKVJRB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7290 nM (pChEMBL 5.13700008392334)
Descriptors: MW 489.31, ALogP 4.73, HBA 5, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccc(Cl)cc1Cl
InChIKey: BMVZJARKWWUXIS-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.17, ALogP 4.5, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1S(C)(=O)=O
InChIKey: AZDBNCXFIOWMOS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.27, ALogP 0.86, HBA 4, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): Cc1[nH]nc(-c2ccc(OCCN3CCOCC3)cc2O)c1-c1ccc(Cl)cc1
InChIKey: UGNGPGLEEKDEHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 413.91, ALogP 4.12, HBA 5, HBD 2, PSA 70.61, QED 0.64
Compound (SMILES): CCc1ccc(-c2csc(NC(=O)C3CCCO3)c2C(=O)OC(C)C)cc1
InChIKey: DSMWNMWUKUDDGO-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.5, ALogP 4.66, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: CCIYCBXQMCURTA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 502.62, ALogP 2.68, HBA 8, HBD 1, PSA 84.11, QED 0.35
Compound (SMILES): COc1cc(OC)c(C(=O)O/N=C(\N)c2ccc(C)cc2)cc1OC
InChIKey: WKZLOBWJCQENOT-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 344.37, ALogP 2.5, HBA 6, HBD 1, PSA 92.37, QED 0.37
Compound (SMILES): S=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCCCC1
InChIKey: PVTWNSAJELJREA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.51, ALogP 4.88, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): Cc1cc(C(=O)CC#N)c(C)n1CC(F)(F)F
InChIKey: AFSJCINRPRZHCC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.22, ALogP 2.76, HBA 3, HBD 0, PSA 45.79, QED 0.77
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1
InChIKey: NWEWFRLHSVYANW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.37, ALogP 3.28, HBA 4, HBD 2, PSA 79.78, QED 0.48
Compound (SMILES): CCN(CC)C(=O)CSC1=C(C#N)C(c2ccco2)/C(=C(\O)OCCOC)C(C)=N1
InChIKey: BGDDTLCEBOQQMT-DYTRJAOYSA-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 433.53, ALogP 3.61, HBA 8, HBD 1, PSA 108.29, QED 0.44
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc(Br)c1OC
InChIKey: WVLQHCJHLDDHAS-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 423.27, ALogP 3.12, HBA 6, HBD 4, PSA 116.28, QED 0.5
Compound (SMILES): COc1cccc2sc3cc(NCC[C@@H]4CCCN4C)ccc3c(=O)c12
InChIKey: HVJBDXRXYFUIED-HNNXBMFYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 368.5, ALogP 4.32, HBA 5, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCc3ccccc32)ccc1Cl
InChIKey: IMRMBJIRMXYUPW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.85, ALogP 2.79, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(C)OC(Nc2[nH]cnc3ncnc2-3)C(O)C1O
InChIKey: VCEWFFSOGKSWLL-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 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 575.76, ALogP 3.12, HBA 9, HBD 6, PSA 174.38, QED 0.15
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)NCCc3c[nH]c4ccccc34)n2)cc1OC
InChIKey: VUKAIDCGWFFZBT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.45, ALogP 2.2, HBA 7, HBD 2, PSA 106.95, QED 0.46
Compound (SMILES): O=S(=O)(O)c1cc(O)c(N=Nc2ccc(O)cc2O)c2ccccc12
InChIKey: JQBUVPRAKRZKRZ-UHFFFAOYSA-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  4324 nM (pChEMBL 5.363999843597412)
Descriptors: MW 360.35, ALogP 3.62, HBA 7, HBD 4, PSA 139.78, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCC2
InChIKey: OHLQUDPQBDLIOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 478.64, ALogP 4.08, HBA 6, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): NC1=C(Br)C(=O)c2ncccc2C1=O
InChIKey: XZBBOHUCBTXJQY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 253.06, ALogP 1.03, HBA 4, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccccc2C)cc1
InChIKey: RBVRQCULUMILKV-ZCYQVOJMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 498, ALogP 5.55, HBA 4, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): CC(=O)O.CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
InChIKey: FHQGYNWVEJPAPK-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): Sc1ncnc2c1ncn2-c1ccc(Cl)cc1
InChIKey: DAVOCQZACMECHL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 262.73, ALogP 2.76, HBA 5, HBD 1, PSA 43.6, QED 0.54
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccccc1
InChIKey: YGIBVFXPZWEDBG-BOSRLCDASA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  25111 nM (pChEMBL 4.599999904632568)
Descriptors: MW 530.67, ALogP 4.61, HBA 5, HBD 3, PSA 94.14, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: SAGMFVUAZSXJMJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.86, ALogP 4.92, HBA 3, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): COC(=O)c1ccc(COc2ccc3cc(-c4ccc(F)cc4)c(=O)oc3c2)cc1
InChIKey: PZROFIAZEGNDAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.39, ALogP 4.96, HBA 5, HBD 0, PSA 65.74, QED 0.35
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: HTGXHXMUOZRDNL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.67, ALogP 4.37, HBA 4, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O
InChIKey: ZOCKGBMQLCSHFP-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 > 442.67 nM (pChEMBL 6.354000091552734)
Descriptors: MW 723.65, ALogP 2.46, HBA 13, HBD 5, PSA 215.22, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCc4ccccc4C3)cc2)cc1
InChIKey: YWBUPKRFVJXUQU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 463.6, ALogP 3.26, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIKey: BAQORPODJXBEJX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify novel modulators of the Retinoic acid receptor-related Orphan Receptors (ROR). (Class of assay: screening) [Related pubchem assays (depositor defined):AID2139, AID2277] Panel member name: RORA
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 429.34, ALogP 3.81, HBA 4, HBD 2, PSA 75.63, QED 0.71
Compound (SMILES): COc1cc(NCCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc(OC)c1OC
InChIKey: MBDOFGFXXCRWDQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 468.51, ALogP 3.52, HBA 9, HBD 2, PSA 112.94, QED 0.41
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: OQHFRUNNDSDIEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92469 nM (pChEMBL 4.033999919891357)
Descriptors: MW 482.43, ALogP 4.49, HBA 7, HBD 0, PSA 54.9, QED 0.52
Compound (SMILES): Fc1cc(F)cc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c1
InChIKey: DPMZLTILZOHTHA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 400.48, ALogP 5.02, HBA 6, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): COc1ccc(Oc2c(Br)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: YHHIHIHYYOQBLJ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.29, ALogP 4.92, HBA 5, HBD 0, PSA 53.35, QED 0.59
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)C=CC1=O
InChIKey: ZZOFFYJXNMLXEP-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 245.23, ALogP 0.61, HBA 3, HBD 1, PSA 74.68, QED 0.79
Compound (SMILES): COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1
InChIKey: JFSFFOSMTMIOSP-PUWQJRQGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1862 nM (pChEMBL 5.730000019073486)
Descriptors: MW 454.53, ALogP 4.7, HBA 4, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): Cc1c(O)ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIKey: JXUPGUKIUPYORV-FSJBWODESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 371.4, ALogP 3.86, HBA 7, HBD 3, PSA 103.52, QED 0.37
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2CC1C
InChIKey: YPFZPYANOJYRJV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.51, ALogP 2.4, HBA 6, HBD 0, PSA 104.07, QED 0.53
Compound (SMILES): O=C(CC1S/C(=N\c2cccc3ccccc23)N(Cc2ccccn2)C1=O)Nc1ccccc1Br
InChIKey: IZPKWUKUCTXGRQ-QVTSOHHYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 545.46, ALogP 6.16, HBA 5, HBD 1, PSA 74.66, QED 0.32
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)N(C)C)cc1
InChIKey: HIMPFNJJIHUKMF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.55, ALogP 3.67, HBA 5, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)Nc1ccccc1S2.O=S(=O)(O)O
InChIKey: DAZQRMUEASCDSE-OWGUYUHOSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11100 nM (pChEMBL 4.954999923706055)
Descriptors: MW 375.45, ALogP 5.43, HBA 5, HBD 3, PSA 73.72, QED 0.33
Compound (SMILES): CN(C)S(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl
InChIKey: ZVPKUKUIBHBLEC-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.95, ALogP 3.56, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Fc1cccc(F)c1CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: SJUUVFGRNUXTHK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 384.41, ALogP 4.55, HBA 6, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1ccc2c(c1)OCCO2
InChIKey: IIXZOZBJGAKTER-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35866 nM (pChEMBL 4.445000171661377)
Descriptors: MW 462.43, ALogP 2.78, HBA 8, HBD 2, PSA 115.58, QED 0.52
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@@H]2CN(CCc3c[nH]c4ccccc34)CC[C@H]12
InChIKey: NYNOIMNCLKTWCG-WBAXXEDZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92439 nM (pChEMBL 4.033999919891357)
Descriptors: MW 354.45, ALogP 3.12, HBA 4, HBD 1, PSA 54.56, QED 0.86
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)c(C)c1
InChIKey: KKDUOESRYWDKQM-SSDVNMTOSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.42, ALogP 4.46, HBA 6, HBD 1, PSA 85.35, QED 0.41
Compound (SMILES): O=C(Nc1ccn(CCCN(CCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)CCc2cc3ccccc3[nH]2)c(=O)n1)OCc1ccccc1
InChIKey: GLASGFXNDDHPAQ-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 730.83, ALogP 5.8, HBA 11, HBD 3, PSA 165.47, QED 0.11
Compound (SMILES): Cc1c2ccncc2cc2c1[nH]c1ccccc12
InChIKey: IWBSLSHNIIOYRW-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 > 1331 nM (pChEMBL 5.875999927520752)
Descriptors: MW 232.29, ALogP 4.18, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): CCN1C(=O)/C(=c2\o/c(=C3\C=Cc4ccccc4N3CC)c(=O)n2CC)SC1=S
InChIKey: AFZHBOCOJJHNFN-RGNITQOASA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 427.55, ALogP 2.11, HBA 7, HBD 0, PSA 58.69, QED 0.7
Compound (SMILES): O=C1C(=NCCc2cc(Br)c(O)c(Br)c2)C=C(O)c2cccnc21
InChIKey: VTOWHMMNCQGARC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  12220 nM (pChEMBL 4.913000106811523)
Descriptors: MW 452.1, ALogP 4.09, HBA 5, HBD 2, PSA 82.78, QED 0.74
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCC(n2nc(-c3ccccc3)oc2=O)CC1
InChIKey: DUVOCISEPNTRPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 381.41, ALogP 3.05, HBA 5, HBD 0, PSA 68.34, QED 0.7
Compound (SMILES): CCN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1)Cc1ccccc1
InChIKey: IBBNUUQERKBQKT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 465.62, ALogP 3.73, HBA 4, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12
InChIKey: BJPYMDSMDBCKEP-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  12709 nM (pChEMBL 4.895999908447266)
Descriptors: MW 496.51, ALogP 3.06, HBA 9, HBD 4, PSA 138.82, QED 0.25
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(CCc1ccccc1)CCC(=O)N2C
InChIKey: KIBCRDRZLAOAAV-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 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 543.67, ALogP 3.47, HBA 8, HBD 2, PSA 102.93, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cc2no[n+]([O-])c2cc1N1CCCCC1
InChIKey: JVZAGLAAFBGAEY-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 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 264.24, ALogP 1.36, HBA 6, HBD 0, PSA 99.35, QED 0.46
Compound (SMILES): Cc1nnc(-c2ccccc2)c2cn(-c3ccc(Cl)cc3)nc12
InChIKey: PWUHTKASVHDMBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 320.78, ALogP 4.44, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3cc4c(cc3c2C(=O)NCCCN2CCOCC2)OCO4)cc1
InChIKey: XCXDCTWFAJESPM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 502.61, ALogP 3.15, HBA 8, HBD 1, PSA 94.17, QED 0.5
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCCCC1
InChIKey: JWYCCKLBGHJQDV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.45, ALogP 1.64, HBA 6, HBD 1, PSA 71.64, QED 0.67
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccc(C)cc3)c2=O)cc1
InChIKey: UQKQKXOUMICWBI-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.81, ALogP 4.05, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C2OC1c1cc3ccccc3cc12
InChIKey: RRCFMWLKXOAGCC-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  10150 nM (pChEMBL 4.99399995803833)
Descriptors: MW 310.31, ALogP 2.61, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): CCCCCCCCSC1=CC(=O)C(OC)=C(OC)C1=O
InChIKey: HJWWFWFGMWCDJK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  12490 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 312.43, ALogP 3.62, HBA 5, HBD 0, PSA 52.6, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2)ccc1Cl
InChIKey: SNRULNAOELIADS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.21, ALogP 2.89, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc2c(c1)Cc1cc(N3C(=O)C=CC3=O)ccc1-2
InChIKey: NLWCYSWJRWTLHP-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 = 5854 nM (pChEMBL 5.230000019073486)
Descriptors: MW 318.33, ALogP 2.65, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1
InChIKey: ALVRRAUOLORQPG-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35859 nM (pChEMBL 4.445000171661377)
Descriptors: MW 331.39, ALogP 3.2, HBA 5, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): CCNc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12
InChIKey: PVHIGKNDYZNZIH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 315.46, ALogP 4.04, HBA 3, HBD 3, PSA 52.49, QED 0.72
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2cnc(C)cn2)cc1
InChIKey: KOJCAEZNGYCQTO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.36, ALogP 1.31, HBA 6, HBD 1, PSA 90.41, QED 0.77
Compound (SMILES): O=C(O)c1cc(N2C(=O)C=CC2=O)cc(N2C(=O)C=CC2=O)c1
InChIKey: RCBGGBMZYJSLJE-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 312.24, ALogP 0.24, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(-c3ccc4ccccc4c3)cs2)CC1.Cl
InChIKey: WYGZPXJYEVPPBG-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  7270 nM (pChEMBL 5.138000011444092)
Descriptors: MW 481.63, ALogP 4.47, HBA 7, HBD 0, PSA 54.26, QED 0.37
Compound (SMILES): CC(=O)Oc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: RAKSDDMORMGWQQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.47, ALogP 4.2, HBA 8, HBD 0, PSA 83.04, QED 0.26
Compound (SMILES): c1nc(NCC2CCCOC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: NWQZSQAVEPZDBP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of Clk3 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 5461 nM (pChEMBL 5.260000228881836)
Descriptors: MW 363.42, ALogP 3.86, HBA 6, HBD 1, PSA 65.5, QED 0.76
Compound (SMILES): O=C1C=CC(=O)N1c1ccccc1N1C(=O)C=CC1=O
InChIKey: UFFVWIGGYXLXPC-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PubChem BioAssay. Fluorescence polarization based biochemical confirmatory assay of ChemBridge compounds to identify inhibitors of hepatitis C non-structural protein 3 helicase.   (Class of assay: confirmatory) 
Measurement: IC50  34850 nM (pChEMBL 4.458000183105469)
Descriptors: MW 268.23, ALogP 0.55, HBA 4, HBD 0, PSA 74.76, QED 0.73
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1S(C)(=O)=O
InChIKey: AZDBNCXFIOWMOS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.27, ALogP 0.86, HBA 4, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): Cc1[nH]nc(-c2ccc(OCCN3CCOCC3)cc2O)c1-c1ccc(Cl)cc1
InChIKey: UGNGPGLEEKDEHQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 413.91, ALogP 4.12, HBA 5, HBD 2, PSA 70.61, QED 0.64
Compound (SMILES): CCc1ccc(-c2csc(NC(=O)C3CCCO3)c2C(=O)OC(C)C)cc1
InChIKey: DSMWNMWUKUDDGO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.5, ALogP 4.66, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: CCIYCBXQMCURTA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 502.62, ALogP 2.68, HBA 8, HBD 1, PSA 84.11, QED 0.35