lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)N4CCN(c5c(Cl)cncc5Cl)CC4)c2C3=O)cc1OC
InChIKey: GTEHDFYFQLMNHH-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 638.53, ALogP 5.41, HBA 8, HBD 0, PSA 106.11, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2Cl)n1
InChIKey: UTRVGZUOZQWIIG-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.77, ALogP 2.95, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): Cc1ccccc1S(=O)(=O)n1c(N)nc2ccccc21
InChIKey: HCRJQMZWSFKNPD-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.34, ALogP 2.16, HBA 5, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): C=CCNC1=C(C(=O)CCC(=O)OC)C(=O)CC(C)(C)C1
InChIKey: JVOGKHZEEQZWDF-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.36, ALogP 1.93, HBA 5, HBD 1, PSA 72.47, QED 0.44
Compound (SMILES): COc1ccc(C)cc1NC(=O)CCCN1C(=O)NC(C)(C)C1=O
InChIKey: BGZJSXVKNRCQNM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 333.39, ALogP 2.05, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): COc1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: OTXSJKFJDSAKGO-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 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COc1ccc(OC)c(C(=S)NCc2ccc(F)cc2)c1
InChIKey: PNFQVVSCPSFBKW-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 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 305.37, ALogP 3.31, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)cc1
InChIKey: WOTJDNIZCHQGLT-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 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 553.46, ALogP 2.75, HBA 8, HBD 1, PSA 84.11, QED 0.34
Compound (SMILES): c1ccc(Cc2nc(N3CCC(Cc4ccccc4)CC3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: XWVGOOYDDXSLLC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 453.66, ALogP 6.62, HBA 4, HBD 0, PSA 29.02, QED 0.34
Compound (SMILES): C=C(C)C(O)Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: YSOKENZJQWPLRA-UXBLZVDNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Noncompetitive inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate solution substrate by double reciprocal Lineweaver-Burk plot and dixon plot analysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.4, ALogP 3.48, HBA 5, HBD 3, PSA 86.99, QED 0.4
Compound (SMILES): CC1=CC(O)C(O)C2(C)C1CC1OC(=O)CC3C(C)C(O)C(=O)C2C13CO
InChIKey: NICGZSVOGGAMTD-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  35864 nM (pChEMBL 4.445000171661377)
Descriptors: MW 380.44, ALogP -0.2, HBA 7, HBD 4, PSA 124.29, QED 0.37
Compound (SMILES): Clc1nss/c1=N\c1nccs1
InChIKey: DCKNBMWQMQGGHB-YWEYNIOJSA-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 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 235.75, ALogP 2.55, HBA 6, HBD 0, PSA 38.14, QED 0.71
Compound (SMILES): CCOc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)cc1
InChIKey: APHHLFBFWVOJET-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 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 379.44, ALogP 4.22, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1cc(Cl)cc(Cl)c1
InChIKey: AYICMXMKRHOVKC-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, 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): COc1ccc(C(=O)CSc2nc3cc(C)c(C)cc3[nH]2)cc1OC
InChIKey: OEKOVBVKVYHVFA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.45, ALogP 4.17, HBA 5, HBD 1, PSA 64.21, QED 0.53
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O
InChIKey: ULRRDNUQLKEUMD-LZCXECNNSA-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  3040 nM (pChEMBL 5.517000198364258)
Descriptors: MW 551.69, ALogP 4.52, HBA 5, HBD 4, PSA 123.24, QED 0.4
Compound (SMILES): C[C@@]12C(=O)Nc3ccc(F)cc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1
InChIKey: AWPLIDVRZLDRMR-WVIBYCHQSA-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 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 428.46, ALogP 4.53, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): Nc1ccc2c(c1)C(=NO)c1cc([N+](=O)[O-])ccc1-2
InChIKey: PQVSIUPQJCDZET-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  3120 nM (pChEMBL 5.50600004196167)
Descriptors: MW 255.23, ALogP 2.38, HBA 5, HBD 2, PSA 101.75, QED 0.3
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2N1C(=O)C1CC1
InChIKey: KOVRJJLJYOUINC-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 425.55, ALogP 2.89, HBA 4, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIKey: KQJSQWZMSAGSHN-UHFFFAOYSA-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 = 1408 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): c1ccc(CC2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1
InChIKey: KJWBUEGRVTXADP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 363.53, ALogP 5.03, HBA 4, HBD 0, PSA 29.02, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(Cl)c2nonc12
InChIKey: DVUUFKVQAGWFAF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
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: FXR
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.75, ALogP 3.99, HBA 6, HBD 2, PSA 105.32, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: POTZNBDUKDHKQC-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 512.62, ALogP 2.52, HBA 8, HBD 2, PSA 108.92, QED 0.48
Compound (SMILES): Cc1cnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1
InChIKey: ZCLBYKALTJFLDV-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  7488 nM (pChEMBL 5.125999927520752)
Descriptors: MW 359.41, ALogP 2.21, HBA 6, HBD 1, PSA 80.76, QED 0.91
Compound (SMILES): CN(C)/C=N/c1c(Br)cc(Br)c2nonc12
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348, ALogP 2.97, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): Clc1nss/c1=N\c1ccccc1Br
InChIKey: XDOFGVPWTJVPIS-FLIBITNWSA-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 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 307.62, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): Nc1ccc2nc(-c3ccccc3)cnc2c1
InChIKey: VGCQJYNBINGZKO-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7228 nM (pChEMBL 5.139999866485596)
Descriptors: MW 221.26, ALogP 2.88, HBA 3, HBD 1, PSA 51.8, QED 0.64
Compound (SMILES): O=C(CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO
InChIKey: DDNUPCQCTVYXNK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase-N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 343.13, ALogP 0.5, HBA 5, HBD 2, PSA 88.1, QED 0.6
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(Oc3ccccc3)c2=O)cc1
InChIKey: MNUUQMMVABGDGH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 312.76, ALogP 3.99, HBA 4, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cn1
InChIKey: FOFFYXAIZZAHTD-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 306.71, ALogP 2.69, HBA 4, HBD 2, PSA 88.52, QED 0.91
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1nccs1
InChIKey: QMEJEWNKCUSGFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.46, ALogP 2.29, HBA 5, HBD 1, PSA 48.47, QED 0.88
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): CN(C)C(CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIKey: QZUFFUQFWSZXRU-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  421.3 nM (pChEMBL 6.375)
Descriptors: MW 483.56, ALogP 3.53, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2sn1-c1ccccc1
InChIKey: SPHZYMQYOIPJRP-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 = 4461.67 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.39, ALogP 2.89, HBA 5, HBD 0, PSA 34.47, QED 0.73
Compound (SMILES): O=c1c2cc(F)c(F)cc2sn1-c1ccccc1
InChIKey: WRCVJJSTMPYLCM-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 = 2234 nM (pChEMBL 5.650000095367432)
Descriptors: MW 263.27, ALogP 3.33, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): COc1ccc(-c2noc(CCCCC(=O)N3CCN(c4cc(C)ccc4C)CC3)n2)cc1
InChIKey: IWNOKPGNWFUZEG-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.57, ALogP 4.42, HBA 6, HBD 0, PSA 71.7, QED 0.48
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12.O=C(O)/C=C\C(=O)O
InChIKey: PBZRRADJWNBPNY-FFWXGFFISA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 218.3, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
InChIKey: OLJAYCFINQIWAW-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 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 459.59, ALogP 3.06, HBA 7, HBD 0, PSA 71.85, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: KFKGRPXHJMCDAN-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 318.76, ALogP 3.36, HBA 3, HBD 2, PSA 69.64, QED 0.91
Compound (SMILES): CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1cccnc1)C2=O
InChIKey: UKJDFLKTWNUVIG-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.44, ALogP 2.58, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): Cc1nc2c(=O)[nH]c(=S)[nH]c2nc1O
InChIKey: JZIIMNMIDVPMED-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  13178 nM (pChEMBL 4.880000114440918)
Descriptors: MW 210.22, ALogP 0.39, HBA 5, HBD 3, PSA 94.66, QED 0.55
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: XOGASYWDBIFSLF-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  10700 nM (pChEMBL 4.9710001945495605)
Descriptors: MW 403.35, ALogP 1.77, HBA 8, HBD 3, PSA 165.74, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: LFLAMOGMIYXBDS-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 479.6, ALogP 3.13, HBA 5, HBD 1, PSA 78.95, QED 0.54
Compound (SMILES): c1ccc(-c2cc(NCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: SGXGHCIPPADGCD-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 < 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 331.46, ALogP 4.8, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)S2
InChIKey: NUCLMBZORIKRLO-FYJGNVAPSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 441.98, ALogP 4.64, HBA 4, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): O=c1c2c(OCC(F)(F)F)cc([N+](=O)[O-])cc2sn1-c1ccc(F)cc1
InChIKey: NASVRHSQKZVPSG-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 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 388.3, ALogP 4.04, HBA 6, HBD 0, PSA 74.37, QED 0.38
Compound (SMILES): c1nc2nc[nH]c(SSc3[nH]cnc4ncnc3-4)c-2n1
InChIKey: ULNKLXSTZWVSJH-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  75190 nM (pChEMBL 4.124000072479248)
Descriptors: MW 302.35, ALogP 1.72, HBA 8, HBD 2, PSA 108.92, QED 0.43
Compound (SMILES): O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(O)cc1
InChIKey: LIWFMAMYJVQUKN-UHFFFAOYSA-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 = 1043 nM (pChEMBL 5.980000019073486)
Descriptors: MW 314.38, ALogP 3.33, HBA 4, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): Clc1ccc(-c2nc(-c3ccncc3)no2)c(Cl)c1
InChIKey: XQNVKVJVJOHLED-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 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.12, ALogP 4.11, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): CCOc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2nc(O)oc2c1
InChIKey: RNYQKAKPXGJWAW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 419.46, ALogP 1.92, HBA 7, HBD 3, PSA 130.76, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(C=NNc2ccccc2)cc1
InChIKey: IXMQSJMHAYPXSV-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  7200 nM (pChEMBL 5.14300012588501)
Descriptors: MW 241.25, ALogP 3.04, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): CCOC(=O)c1nc(N)c(=O)n(-c2ccccc2)n1
InChIKey: ONJVQULAOHSFPB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in human HeLa cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 260.25, ALogP 0.39, HBA 7, HBD 1, PSA 100.1, QED 0.8
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1.O=C(O)C(F)(F)F
InChIKey: MHJPTUMOBZGQJX-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(C)CC1
InChIKey: ODQDIFCIBWZDMI-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 310.83, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1
InChIKey: USFBQCRAPLMPCD-PKOBYXMFSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 408.5, ALogP 4.45, HBA 4, HBD 0, PSA 62.99, QED 0.69
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)NC(=O)NC1CCCCC1
InChIKey: XEGXWYVGOCPKQD-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 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 347.2, ALogP 1.71, HBA 5, HBD 2, PSA 93.09, QED 0.87
Compound (SMILES): COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1.O=S(=O)(O)CCO
InChIKey: IOEMETRLOWNXGW-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.37, ALogP 2.11, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): Oc1nc(N2CCOCC2)cc2ccccc12
InChIKey: ZNPFINJPPZRGJT-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 230.27, ALogP 1.78, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): c1ccc(CN2CCc3[nH]c4ccccc4c3C2)cc1
InChIKey: TWZCZLLZJDKWFN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 262.36, ALogP 3.73, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(C(F)(F)F)cc1
InChIKey: YBISEFJDLUIDLR-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 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 295.29, ALogP 4.07, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: NYZNRIUQDUFAGX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 506.67, ALogP 3.42, HBA 5, HBD 2, PSA 81.75, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1
InChIKey: WAWPKBCGSAFTHC-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  21300 nM (pChEMBL 4.671999931335449)
Descriptors: MW 365.42, ALogP 2.9, HBA 6, HBD 1, PSA 89.25, QED 0.6
Compound (SMILES): C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
InChIKey: PVEHXQZUOGFZJL-MEEYNGGZSA-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 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 667.82, ALogP 6.31, HBA 5, HBD 3, PSA 111.73, QED 0.08
Compound (SMILES): O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: RMUVRFQREDVODJ-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  2730 nM (pChEMBL 5.564000129699707)
Descriptors: MW 387.35, ALogP 2.7, HBA 8, HBD 0, PSA 125.05, QED 0.42
Compound (SMILES): O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)C1c1ccccc1
InChIKey: IYINTHRHBPKBFF-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 399.83, ALogP 3.78, HBA 4, HBD 2, PSA 94.91, QED 0.69
Compound (SMILES): COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN(C)C)cc3)c2c1
InChIKey: OHUYUZQKKZNYPY-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 433.57, ALogP 6.19, HBA 5, HBD 0, PSA 30.93, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OC(F)F)cc1
InChIKey: WPWVKRXNRXHFQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 442.44, ALogP 2.57, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): Cl.O=C(CN1CCCCC1)c1ccc2c(c1)OCO2
InChIKey: GUAGHEHHFOGEPB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A assessed as inhibition of kyneuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.08, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1ccc(C)cc1
InChIKey: UVWDSOCTVSQCTN-GHRIWEEISA-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 349.39, ALogP 3.26, HBA 5, HBD 1, PSA 71, QED 0.66
Compound (SMILES): COc1ccc(-c2c[n+](CC(=O)c3ccccc3)c3n2CCCCC3)cc1.[Br-]
InChIKey: XHLOKMNQJLGRGL-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.46, ALogP 4.06, HBA 3, HBD 0, PSA 35.11, QED 0.51
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1cccc(F)c1
InChIKey: TWGHUUYCZZJMDE-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 = 4782.33 nM (pChEMBL 5.320000171661377)
Descriptors: MW 302.33, ALogP 2.84, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): N#C/C(=C\c1ccc(N(CCBr)CCBr)cc1)C(N)=O
InChIKey: IWRUKTCHUSSIEY-FMIVXFBMSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 401.1, ALogP 2.68, HBA 3, HBD 1, PSA 70.12, QED 0.43
Compound (SMILES): Cl.O=C(Cn1ccnc1-c1ccccc1)c1ccc(O)c(O)c1
InChIKey: IGAFUWBBIMBPGQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 2.84, HBA 5, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): CNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: IIVQHODXXDRAKM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.34, ALogP 3.9, HBA 5, HBD 2, PSA 93.19, QED 0.59
Compound (SMILES): CN(C)c1ccc2nc3ccc(=O)cc-3sc2c1
InChIKey: ALJHHTHBYJROOG-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 256.33, ALogP 2.83, HBA 4, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): O=C(Nc1cccc2ccccc12)NC1CCCCC1
InChIKey: TUVHQVHJITVXAV-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 268.36, ALogP 4.29, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: GKNXJUJJBXPUBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 452.92, ALogP 2.46, HBA 6, HBD 0, PSA 104.07, QED 0.51
Compound (SMILES): O=C(OC(c1ccccc1)c1nccc2ccccc12)c1ccccc1
InChIKey: OBNCXZIUMMLFJY-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):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  241.93 nM (pChEMBL 6.616000175476074)
Descriptors: MW 339.39, ALogP 5.18, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(C(=O)Nc2cccc3ncccc23)c1
InChIKey: OVLSWSFLOJLMGD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 305.34, ALogP 3.45, HBA 3, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): CC(C)OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1Cl
InChIKey: KYIFXDFKSZAPFG-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 = 24138 nM (pChEMBL 4.619999885559082)
Descriptors: MW 335.79, ALogP 3.93, HBA 5, HBD 3, PSA 78.79, QED 0.57
Compound (SMILES): CN(C)C(CNC(=O)CSC(=S)N1CCCC1)c1ccccc1
InChIKey: KOQGZSBWRDOVNG-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 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 351.54, ALogP 2.52, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: DNDDUVFOUSQONQ-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 = 22289 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.79, ALogP 4.96, HBA 2, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: IWNUVVDFGSDHGN-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 555.3 nM (pChEMBL 6.25)
Descriptors: MW 362.48, ALogP 3.08, HBA 5, HBD 0, PSA 59.38, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)n1
InChIKey: PAXGXRURQYRYOX-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 351.41, ALogP 3.04, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)ccc1NC(C)=O
InChIKey: SGQJAUQMZBNIDA-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  9390 nM (pChEMBL 5.0269999504089355)
Descriptors: MW 403.42, ALogP 1.68, HBA 6, HBD 2, PSA 121.88, QED 0.73
Compound (SMILES): C(=C/c1nc(-c2ccncc2)no1)\c1ccccc1
InChIKey: PYRALABKBZRNQQ-VOTSOKGWSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 249.27, ALogP 3.3, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)c3c(C)cc(C)nc3n2)cc1
InChIKey: VZBHHDDRTQRPAA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  1373 nM (pChEMBL 5.861999988555908)
Descriptors: MW 370.43, ALogP 3.09, HBA 7, HBD 2, PSA 97.23, QED 0.53
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: LAMPPZAYRXOJOM-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.44, ALogP 5.4, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1
InChIKey: JQEXLLQFUPNJGI-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  5955 nM (pChEMBL 5.224999904632568)
Descriptors: MW 431.51, ALogP 2.71, HBA 5, HBD 1, PSA 96.02, QED 0.79