lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1C/C(=C/c2ccc(F)cc2)C(=O)/C(=C\c2ccc(F)cc2)C1
InChIKey: JTMAQMMHQYJZRV-WHYMJUELSA-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  89471 nM (pChEMBL 4.047999858856201)
Descriptors: MW 365.38, ALogP 4.03, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CC(C)c1ccc(NC2CCCN(C(=O)c3cnn(C(C)C)c3)C2)cc1
InChIKey: HHMZSPDFNQAUNA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 354.5, ALogP 4.3, HBA 4, HBD 1, PSA 50.16, QED 0.87
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(Cl)cc3)N21.O=C(O)C(F)(F)F
InChIKey: XDOQAYHHWPGRRH-ZGSITPEESA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 54225 nM (pChEMBL 4.269999980926514)
Descriptors: MW 574.1, ALogP 4.58, HBA 7, HBD 0, PSA 79.28, QED 0.3
Compound (SMILES): CC(NCCC(Cc1ccccc1)c1ccco1)c1ccccc1
InChIKey: XGUHOBOCZIFLSU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 319.45, ALogP 5.35, HBA 2, HBD 1, PSA 25.17, QED 0.61
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1
InChIKey: SSTKFZVKVKZALO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 1998 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.51, ALogP 3.38, HBA 6, HBD 1, PSA 81.01, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)CCOC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: YUMJBOISZFFMHJ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 430.46, ALogP 4.37, HBA 6, HBD 1, PSA 90.66, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCCCC2)nc1-c1ccccc1
InChIKey: LERFXNHGOBLKHJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 335.41, ALogP 3.79, HBA 5, HBD 0, PSA 66.22, QED 0.8
Compound (SMILES): CCN(CC)CCNC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCc1cc(OC)ccc1-2
InChIKey: RQDLEWXZDCLCRS-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 = 16750 nM (pChEMBL 4.78000020980835)
Descriptors: MW 452.99, ALogP 4.37, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): Cc1ccc2scc(CN3CCCC3)c2c1.Cl
InChIKey: ROCMZIFOURLQQD-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 5659 nM (pChEMBL 5.25)
Descriptors: MW 231.36, ALogP 3.81, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): COc1ccccc1-c1nc(SCC(=O)c2ccc(O)c(O)c2)n[nH]1
InChIKey: CYLSSQVEPVKJTQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 357.39, ALogP 2.87, HBA 7, HBD 3, PSA 108.33, QED 0.35
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc3c(c2)OCCO3)N(C)C)cc1
InChIKey: UVXRTCZARBPPPZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  237.3 nM (pChEMBL 6.625)
Descriptors: MW 356.42, ALogP 2.5, HBA 5, HBD 1, PSA 60.03, QED 0.86
Compound (SMILES): O=C(Cn1ncc2ccsc2c1=O)N1CCC2(CC1)OCCO2
InChIKey: NLVLZSUFESKQCK-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.39, ALogP 0.82, HBA 7, HBD 0, PSA 73.66, QED 0.81
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1cccc2ccccc12
InChIKey: DVPGJFJTYKYKCN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.38, ALogP 3.01, HBA 5, HBD 1, PSA 77.98, QED 0.61
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1OC
InChIKey: YAYCNHIPRYUGGV-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
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 inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  11956 nM (pChEMBL 4.921999931335449)
Descriptors: MW 421.5, ALogP 1.32, HBA 10, HBD 1, PSA 107.71, QED 0.54
Compound (SMILES): [N-]=[N+]=Nc1cc([N+](=O)[O-])cc2sn(-c3ccccc3)c(=O)c12
InChIKey: AYZDQVYNYJBLIC-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 = 96400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 313.3, ALogP 3.9, HBA 6, HBD 0, PSA 113.9, QED 0.24
Compound (SMILES): Sc1c2ncnc-2ncn1CCSc1[nH]cnc2ncnc1-2
InChIKey: NAJOAAQHHWFDMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.4, ALogP 1.48, HBA 9, HBD 2, PSA 98.06, QED 0.33
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccc(N2CCCC2=O)cc1
InChIKey: NUQRZCQCNZXQOX-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 527.52, ALogP 3.03, HBA 6, HBD 1, PSA 105.25, QED 0.59
Compound (SMILES): c1ccc2c(-c3cncc4ccccc34)cncc2c1
InChIKey: DHSKOHRCOPTBLB-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  16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 256.31, ALogP 4.45, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): Nc1ncc([N+](=O)[O-])cc1S(=O)(=O)c1ccccc1
InChIKey: JUJSAYXFIPIRDL-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 279.28, ALogP 1.4, HBA 6, HBD 1, PSA 116.19, QED 0.67
Compound (SMILES): N#Cc1ccccc1NC(=O)Cn1sc2ccccc2c1=O
InChIKey: TYWLFGIIOPUPKZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 309.35, ALogP 2.57, HBA 5, HBD 1, PSA 74.89, QED 0.81
Compound (SMILES): O=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccccc1
InChIKey: IXIOZGMQTSWFMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.39, ALogP 2.95, HBA 5, HBD 2, PSA 84.23, QED 0.7
Compound (SMILES): c1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1
InChIKey: HCHXYHWGEIGZPZ-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 348.43, ALogP 4.27, HBA 6, HBD 0, PSA 56.74, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)c1
InChIKey: CYCQLOLDFREOMF-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  84050 nM (pChEMBL 4.074999809265137)
Descriptors: MW 372.49, ALogP 3.74, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CN1CCCN(S(=O)(=O)c2ccccc2)CC1.Cl
InChIKey: RGTBLHRGACOPRZ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 254.35, ALogP 1.01, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCNC(=O)NC(=O)C(C)OC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1
InChIKey: JTIQDOJEMFLHAI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.49, ALogP 2.85, HBA 7, HBD 2, PSA 102.32, QED 0.6
Compound (SMILES): CCCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: YJPCOBJYDIPZJZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 507.7, ALogP 4.76, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): CC(C)CN1C(=O)NC2(CCCc3ccccc32)C1=O
InChIKey: HHMKRHGOVZAOMJ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 51740 nM (pChEMBL 4.289999961853027)
Descriptors: MW 272.35, ALogP 2.43, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CC(C)C(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: JSIGVWQFCYFJMS-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 327.82, ALogP 4.33, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1
InChIKey: FRHNCSSFGOEQQE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.56, ALogP 2.7, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1
InChIKey: PLWWHADGKMJVJN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.48, ALogP 4.57, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): COC(=O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIKey: UGMLAKAURKMFCH-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.3, ALogP 2.82, HBA 6, HBD 0, PSA 64.97, QED 0.49
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc(Cl)cc1
InChIKey: JADGLVYNRHIESM-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.85, ALogP 4.62, HBA 5, HBD 1, PSA 81.43, QED 0.46
Compound (SMILES): Oc1ccc(Cc2ccccc2)c2cccnc12
InChIKey: XMMNJZRNOIZBDA-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 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 235.29, ALogP 3.53, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)c1
InChIKey: WUTDPDKCHSZJPS-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 404.47, ALogP 3.21, HBA 4, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: XIBBDHXCILZOTH-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.43, ALogP 4.29, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCc2ccco2)CC1
InChIKey: MQCSAHNNHOJRFR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 413.91, ALogP 4.42, HBA 5, HBD 1, PSA 71.51, QED 0.65
Compound (SMILES): CCOc1ccc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1OCC
InChIKey: IVXSKBCTDLWJOU-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 464.54, ALogP 3.07, HBA 8, HBD 1, PSA 114.25, QED 0.44
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: QVRSRKDDGRYCFK-SAPNQHFASA-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 > 67588 nM (pChEMBL 4.170000076293945)
Descriptors: MW 360.41, ALogP 4.19, HBA 5, HBD 0, PSA 64.25, QED 0.36
Compound (SMILES): Cn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccc(F)cc2)c1=O
InChIKey: QUCVKTPJAHVUFN-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 = 315 nM (pChEMBL 6.5)
Descriptors: MW 420.47, ALogP 1.56, HBA 7, HBD 2, PSA 102.32, QED 0.52
Compound (SMILES): CCC(C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1
InChIKey: PVEVCNJJRPZOBL-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 408.52, ALogP 4.64, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): COc1ccc(OC)c2nc3c(C(=O)NCCN(C)C)cccc3nc12.Cl
InChIKey: GTXSOJXQRYXSCB-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 354.41, ALogP 2.09, HBA 6, HBD 1, PSA 76.58, QED 0.68
Compound (SMILES): Oc1c(Cl)cccc1Cc1cc(Cl)cc(Cl)c1O
InChIKey: FPYKANAPFVRJCL-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  45460 nM (pChEMBL 4.3420000076293945)
Descriptors: MW 303.57, ALogP 4.65, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: XDSVMTMYPYUZAW-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.75, ALogP 4, HBA 1, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: IFDRWBJOTJATPB-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.96, ALogP 3.27, HBA 4, HBD 2, PSA 95.58, QED 0.68
Compound (SMILES): CN(C)CCNC(=O)c1cccc2nc3c(ccc4ccccc43)nc12.Cl
InChIKey: MVTQGXKGLAHXIT-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 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.42, ALogP 3.23, HBA 4, HBD 1, PSA 58.12, QED 0.46
Compound (SMILES): Cn1nccc1C(=O)N[C@H]1CCCc2c1cnn2-c1ccccc1F
InChIKey: ZFXSRSREUVYGOD-AWEZNQCLSA-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 = 994 nM (pChEMBL 6)
Descriptors: MW 339.37, ALogP 2.55, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1
InChIKey: ZURBAOIVZQGZPB-PWUYWRBVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 542.63, ALogP 5.23, HBA 6, HBD 1, PSA 86.33, QED 0.28
Compound (SMILES): Cc1ccc(C)c(-n2[se]c3ccccc3c2=O)c1
InChIKey: SYBMIRMSJKHPAC-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 302.24
Compound (SMILES): Cc1ccccc1N=Nc1c(O)[nH]c2ccccc12
InChIKey: UBUKNDAQRIEDKX-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 dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67462 nM (pChEMBL 4.171000003814697)
Descriptors: MW 251.29, ALogP 4.6, HBA 3, HBD 2, PSA 60.74, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: XAYUBJJWLVNUMR-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 467.59, ALogP 3.04, HBA 5, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CCCOc1ccccc1
InChIKey: DPVPHYOPLSXYTF-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  10100 nM (pChEMBL 4.995999813079834)
Descriptors: MW 314.34, ALogP 3.7, HBA 4, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): CCN(CC)CCSc1nc2cc(OC)ccc2[nH]1.Cl
InChIKey: SYTHPTCIXBACAF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  668 nM (pChEMBL 6.175000190734863)
Descriptors: MW 279.41, ALogP 3.01, HBA 4, HBD 1, PSA 41.15, QED 0.79
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3nc(O)oc3c2)c(C)c1
InChIKey: MAWMGCNNJXKZMS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 318.35, ALogP 2.95, HBA 5, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1
InChIKey: DCYVLMBIGDAZHF-SVBPBHIXSA-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  32880 nM (pChEMBL 4.482999801635742)
Descriptors: MW 554.51, ALogP 6.77, HBA 3, HBD 1, PSA 74.68, QED 0.37
Compound (SMILES): CCOC(=O)c1nc(S)n(Cc2ccccc2)c1C(=O)OCC
InChIKey: XRTXXUPZUKPIJC-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  49570 nM (pChEMBL 4.304999828338623)
Descriptors: MW 334.4, ALogP 2.57, HBA 7, HBD 1, PSA 70.42, QED 0.65
Compound (SMILES): COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCCC3)cc2)c1
InChIKey: PCPKYJIEWIMBSR-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P78595
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr2 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  10200 nM (pChEMBL 4.991000175476074)
Descriptors: MW 459.61, ALogP 6.73, HBA 5, HBD 0, PSA 30.93, QED 0.29
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1
InChIKey: UAUIXMUTVQYGFO-PTJKBRNVSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 926.1, ALogP -1.43, HBA 22, HBD 6, PSA 322.5, QED 0.04
Compound (SMILES): Br.CCCCCN1C2=NCCN2c2ccccc21
InChIKey: QSYDQQBONDMNFG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  841.3 nM (pChEMBL 6.074999809265137)
Descriptors: MW 229.33, ALogP 2.87, HBA 3, HBD 0, PSA 18.84, QED 0.74
Compound (SMILES): O=C(C=Cc1ccco1)c1cc(Cl)ccc1O
InChIKey: WUUQATKGYNLGLM-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 21647 nM (pChEMBL 4.670000076293945)
Descriptors: MW 248.66, ALogP 3.53, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): O=C(C1CCCCN1Cc1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: UAVVWGVYWGLLEB-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.95, ALogP 3.95, HBA 5, HBD 0, PSA 69.93, QED 0.52
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(C)c2[N+](=O)[O-])CC1
InChIKey: QLJHFGUQHXBHPF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 515.64, ALogP 3.47, HBA 7, HBD 1, PSA 116.1, QED 0.44
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: YNZXJWLPHUWXGE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 2.87, HBA 7, HBD 1, PSA 95.71, QED 0.75
Compound (SMILES): CCCCCCSc1cc(-c2nc3cc(C)ccn3c2NCCCC)ccc1OC.O=C(O)C(F)(F)F
InChIKey: RTRJSGNYMZTHQA-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 19770 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.64, ALogP 7.2, HBA 5, HBD 1, PSA 38.56, QED 0.25
Compound (SMILES): O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCN(C(=S)NC2CC2)CC1
InChIKey: NKPNMXNPHFKGOT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
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 OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 11928 nM (pChEMBL 4.920000076293945)
Descriptors: MW 473.25, ALogP 3.1, HBA 3, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): COc1ccc(-c2csc(NC(C)c3nc4cc(C(=O)NCCCO)ccc4n3Cc3ccc(C)cc3)n2)cc1
InChIKey: QOACVUFNMFINCK-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 555.7, ALogP 5.81, HBA 8, HBD 3, PSA 101.3, QED 0.18
Compound (SMILES): Fc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: GMPLQDWACPFCAF-FLIBITNWSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 246.72, ALogP 3.23, HBA 4, HBD 0, PSA 25.25, QED 0.71
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2c[nH]c3ccccc23)=N[C@H]1c1cccc(F)c1
InChIKey: SBUZUGFWAYAYQE-NDEPHWFRSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.59, ALogP 5.5, HBA 5, HBD 2, PSA 69.72, QED 0.33
Compound (SMILES): CC(C)(C)CCN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1
InChIKey: GSJIGYLGKSBYBC-ALOPSCKCSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.34, ALogP 4.34, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)NC1CCCC1
InChIKey: HJLVADIYJRSVIR-PEZBUJJGSA-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 = 2485 nM (pChEMBL 5.610000133514404)
Descriptors: MW 416.48, ALogP 4.53, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): O=c1c2ccccc2sn1-c1nc2ccccc2s1
InChIKey: AFZGIXXHGWBHHD-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.37, ALogP 3.66, HBA 5, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N/c3ccc4ccccc4c3)NC2=O)cc(Cl)c1OCC(=O)O
InChIKey: ACGNBGCZLANJSP-RGVLZGJSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 482.95, ALogP 5.25, HBA 6, HBD 2, PSA 97.22, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1OC
InChIKey: KQFYPWYACRHAHY-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 446.46, ALogP 3.99, HBA 7, HBD 1, PSA 99.89, QED 0.41
Compound (SMILES): O=S(=O)(NCc1cc(-c2ccccc2Cl)no1)c1ccccc1
InChIKey: KDAHODOKKYYJCV-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.81, ALogP 3.47, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): CN(C)C(CNC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccccc1
InChIKey: NDAIWXAKSLKACX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
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 OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 365.48, ALogP 2.45, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1.Cl
InChIKey: XXYGRVCBANPOMQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 322.47, ALogP 2.67, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CCOc1ccc(NC(=O)CCSc2nnc(C)s2)cc1
InChIKey: KFKRUVJHCLMZIC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.44, ALogP 3.37, HBA 6, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): CC(Oc1cccc(Br)c1)C(=O)NNC(=O)c1ccccn1
InChIKey: ONFHZHKPXDHPAR-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7184 nM (pChEMBL 5.139999866485596)
Descriptors: MW 364.2, ALogP 2.07, HBA 4, HBD 2, PSA 80.32, QED 0.81
Compound (SMILES): Cc1cc(O)nc(Nc2cccc(F)c2)n1
InChIKey: YHDOLNHAZZQLGN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29905 nM (pChEMBL 4.52400016784668)
Descriptors: MW 219.22, ALogP 2.37, HBA 4, HBD 2, PSA 58.04, QED 0.81
Compound (SMILES): COc1ccc(C(=O)N2CCC(=O)c3ccc(Cl)cc32)cc1
InChIKey: QJRAYVVKBLQEKL-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 315.76, ALogP 3.58, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): COC(=O)[C@@]1(C)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCC(=O)c3ccccc3)N21.O=C(O)C(F)(F)F
InChIKey: AOIHLUDHZUYAGX-NUPZEALBSA-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 491.57, ALogP 2.39, HBA 8, HBD 0, PSA 96.35, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIKey: FUXBCYQCVKTGCT-JQIUPULWSA-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 501.91, ALogP 5.07, HBA 8, HBD 2, PSA 156.84, QED 0.24
Compound (SMILES): Cc1nnc(/N=c2\ssnc2Cl)o1
InChIKey: QXJVAZJQJDPXQL-DAXSKMNVSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 234.69, ALogP 1.78, HBA 7, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: SHWPPKSCXNRYRF-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  11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 524.04, ALogP 4.16, HBA 5, HBD 1, PSA 86.79, QED 0.52
Compound (SMILES): COc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)Cc3ccccc3)cc2)C(C)C)cc1
InChIKey: NEOQFYDOUBKKJL-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 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 509.67, ALogP 3.96, HBA 5, HBD 2, PSA 87.74, QED 0.36
Compound (SMILES): Cc1ccc2cc(C)c3nnc(SCC(=O)N(C)c4nc(-c5ccccc5)cs4)n3c2c1
InChIKey: MITZTRNYXFKKKQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 459.6, ALogP 5.38, HBA 7, HBD 0, PSA 63.39, QED 0.33
Compound (SMILES): Cn1sc(=O)c2ccccc21
InChIKey: GZKBHFYWYXKWJQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 165.22, ALogP 1.6, HBA 3, HBD 0, PSA 22, QED 0.58
Compound (SMILES): O=C(NC(NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: HKLRRVPCRDVDOT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 511.66, ALogP 5.36, HBA 3, HBD 3, PSA 62.39, QED 0.29