lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCc3ccc(O)c(O)c3)c3ccccc3n2)cc1
InChIKey: BEBXGBCOBIYYNO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.46, ALogP 4.29, HBA 5, HBD 3, PSA 91.68, QED 0.41
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1
InChIKey: XMOFZXZVSBXBKJ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 437.52, ALogP 4.01, HBA 7, HBD 1, PSA 84.66, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: NYVVVBWEVRSKIU-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 = 16790 nM (pChEMBL 4.78000020980835)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): NC(=O)OC[C@H](O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-MRVPVSSYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: SPKOXUOZUKBVLV-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 261.71, ALogP 3.6, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): C=C(C(=O)c1ccccc1)C(NC(C)(C)C)c1ccccc1
InChIKey: UNCAQULQGYCEFW-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  5267 nM (pChEMBL 5.2779998779296875)
Descriptors: MW 293.41, ALogP 4.55, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CC1=NNC(=O)C1Br
InChIKey: PFZZZDVWAXUXGE-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  55850 nM (pChEMBL 4.252999782562256)
Descriptors: MW 177, ALogP 0.26, HBA 2, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC2CCCc3ccccc32)cc1
InChIKey: GNIPDJDIZRFDOQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 361.49, ALogP 2.7, HBA 3, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): COc1cccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)c1
InChIKey: XTTQSPNRQPCSRX-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 = 17921.67 nM (pChEMBL 4.75)
Descriptors: MW 305.72, ALogP 3.3, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): Cn1c(=O)c2c(nc(NCC3CCCO3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIKey: OFCXDXRRFOYHER-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.32, ALogP 1.84, HBA 8, HBD 1, PSA 83.08, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIKey: CTKRXGMJCCRCIP-TWUWCHPWSA-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 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 664.7, ALogP 4.9, HBA 7, HBD 3, PSA 137.51, QED 0.3
Compound (SMILES): COc1cccc(CNC(=O)CCNS(=O)(=O)c2cccs2)c1
InChIKey: PXVFEXZCYGPINO-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  9048 nM (pChEMBL 5.043000221252441)
Descriptors: MW 354.45, ALogP 1.74, HBA 5, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): CC12CCC(C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C1=O)C2(C)C
InChIKey: NCMIPRCQUMYAEC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 398.55, ALogP 2.8, HBA 5, HBD 0, PSA 56.75, QED 0.54
Compound (SMILES): CC(C)CN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1
InChIKey: FDBHGSADCGAUSO-MQVJKMGUSA-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  10000 nM (pChEMBL 5)
Descriptors: MW 341.28, ALogP 3.56, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Nc3ccccc3)cc2)cc1
InChIKey: MKFDTMOSDYAIGN-UHFFFAOYSA-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 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 354.43, ALogP 4.24, HBA 4, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): CCc1nnc(SCC(=O)c2ccc(O)c(O)c2)[nH]1
InChIKey: KBWTYCORKFRCIH-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 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 279.32, ALogP 1.75, HBA 6, HBD 3, PSA 99.1, QED 0.44
Compound (SMILES): COc1ccc(Oc2c(N3CCCCC3)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: WYJQRSZENMPIKY-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.53, ALogP 5.15, HBA 6, HBD 0, PSA 56.59, QED 0.55
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCCC3)C(=O)C2=O)C1=O
InChIKey: KNHRLMCRTBIIDK-SPWOZAQASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92460 nM (pChEMBL 4.033999919891357)
Descriptors: MW 749.95, ALogP 4.3, HBA 7, HBD 3, PSA 133.73, QED 0.18
Compound (SMILES): CN1C(=O)CC(NNC(=O)c2ccc(Cl)cc2)C1=O
InChIKey: KSMUNFSMIRURSB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.7, ALogP 0.33, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): O=C(O)c1cccc2cccc(-c3c4ccc(=O)c(O)c-4oc4c(O)c(O)ccc34)c12
InChIKey: NYLLADZYPUKUTH-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  14640 nM (pChEMBL 4.834000110626221)
Descriptors: MW 414.37, ALogP 4.53, HBA 6, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIKey: KNXUITXVJSMCSR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 376.51, ALogP 1.85, HBA 4, HBD 2, PSA 78.67, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)c1cccs1
InChIKey: CSEKGJHMTLHRNH-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: [35S]GTPgammaS Binding: The human APJ receptor was cloned by polymerase chain reaction and the gene encoding the receptor was subcloned in pFLAG-CMV-3 expression vector (Sigma, Saint Louis, Mo. USA) in-house at Amgen. A GTPγS binding assay was performed on membranes prepared from CHO cells stably expressing human APJ receptor. The optimum experimental conditions for the concentrations of GDP, MgCl2, and NaCl in the assay buffer were initially determined. The assay was performed in 9 μL assay buffer [20 mM HEPES, pH 7.5, 5 mM MgCl2, 100 mM NaCl and 0.1% (w/v) BSA], 1 μL of diluted test compound (starting with 0.75 mM, 2-fold serial dilution with DMSO, total 22 points), 10 μL of 18 μM GDP (final concentration of 3 μM GDP), 20 μL of 0.25 μg/mL membrane protein expressing human APJ receptor captured with WGA PS beads (final concentration of 5 μg per well), and 20 μL of 0.3 nM [35S]GTPγS (final concentration is 0.1 nM [35S]GTPγS)(Perkin Elmer Life and Analytical Sciences, Waltham USA). One column of the plate was 1 μL of DMSO as background and another column of the plate was 1 μL of 180 μM Pyr-Apelin-13 which was used as control at a final concentration of 3 μM. Incubation was at RT for 90 min and the microplate was read using a ViewLux ultra HTS Microplate Imager (PerkinElmer, Inc.). All the results presented are means of several independent experiments and analyzed by non-linear regression methods using the commercially available program Prism (GraphPad, San Diego, Calif.) providing the EC50 values detailed in Table 40.
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 233.29, ALogP 3.01, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(C(=O)CCc4ccccc4)CC3)cc2)cc1
InChIKey: NNXVDTICNJQINB-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  44273 nM (pChEMBL 4.354000091552734)
Descriptors: MW 630.79, ALogP 5.99, HBA 4, HBD 2, PSA 98.82, QED 0.2
Compound (SMILES): CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: CLEHTBAEAUWHEW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.54, ALogP 3.2, HBA 4, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): c1ccc2c(CCN3CCNC[C@H]3Cc3cccc4ccccc34)cccc2c1
InChIKey: MQXYIJLFFYAVPF-RUZDIDTESA-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 380.54, ALogP 5.05, HBA 2, HBD 1, PSA 15.27, QED 0.52
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(O)cc2)nc2sc(CC)cc2c1=O
InChIKey: BEICPHGBKRVEFC-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  54480 nM (pChEMBL 4.263999938964844)
Descriptors: MW 401.51, ALogP 3.64, HBA 7, HBD 2, PSA 84.22, QED 0.27
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12
InChIKey: NVMJQWPYYBMWQD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
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: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 429.31, ALogP 4.41, HBA 4, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): O=C(C1CC(=O)N(C2CCCC2)C1)N1CCC2(CC1)OCCO2
InChIKey: YIJFFEQXBBGKNM-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.41, ALogP 1.14, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)OCc1nnc(-c2ccccc2)o1
InChIKey: NQLDMSKMCORQQS-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  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.76, ALogP 3.68, HBA 5, HBD 0, PSA 65.22, QED 0.67
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cc(Br)cnc21)NCCCN1CCN(c2ccccc2)CC1
InChIKey: MFHVKGNIKPJTHV-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 523.44, ALogP 2.74, HBA 7, HBD 1, PSA 74.88, QED 0.38
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1cccs1
InChIKey: DBYBNYBVCSYDQX-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 367.86, ALogP 5.05, HBA 4, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): CNC(=S)N/N=C/c1c(C(=O)OC)cnn1-c1ccc(Cl)cc1
InChIKey: WGQZMIDXIJRQIG-CAOOACKPSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 351.82, ALogP 1.74, HBA 6, HBD 2, PSA 80.54, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(CN2CCc3ccccc32)cc1
InChIKey: DEAXIUJAMXNTPD-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 346.41, ALogP 4.64, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1cocn1
InChIKey: MOERNBJDRZENTR-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 266.64, ALogP 2.28, HBA 4, HBD 2, PSA 92.43, QED 0.89
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1
InChIKey: UMDFJPMEVHLKMU-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 = 7668 nM (pChEMBL 5.119999885559082)
Descriptors: MW 341.45, ALogP 4.13, HBA 4, HBD 1, PSA 58.37, QED 0.91
Compound (SMILES): Cc1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1
InChIKey: NRYSQFHPXLNFCA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.35, ALogP 1.86, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)COc2cc(=O)n(C)c3ccccc23)nc1
InChIKey: WXIVCGHIIZZHNO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
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: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 323.35, ALogP 2.26, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CCOC(=O)Cn1sc2ccccc2c1=O
InChIKey: NYZUAPTYXJFGCP-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 237.28, ALogP 1.63, HBA 5, HBD 0, PSA 48.3, QED 0.76
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(Br)cc1
InChIKey: CKRADAOJYXHLJA-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 363.24, ALogP 3.46, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)CCN3Cc4ccccc4C3=O)C2)cc1
InChIKey: KGMQUTBLTLTVAA-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  65060 nM (pChEMBL 4.186999797821045)
Descriptors: MW 393.49, ALogP 3.14, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2ccc(OC)cc2)cc1
InChIKey: OSHRCCOKUWRQRC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.54, ALogP 4.73, HBA 9, HBD 2, PSA 106.7, QED 0.2
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccc3cc(O)ccc3c2)c2ccccc21
InChIKey: GYMOHBXQIFHGKE-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 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 352.39, ALogP 5.01, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)s1
InChIKey: BKMXHRJXCXNEQV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PubChem BioAssay. Dose response for HTS for Beta-2AR agonists via FAP method from Powderset3. (Class of assay: confirmatory) 
Measurement: EC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 409.53, ALogP 5.11, HBA 4, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)Cn2sc3ccccc3c2=O)c1
InChIKey: DRYVHAAAZGETQE-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 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.37, ALogP 2.71, HBA 5, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): O=C(O)c1ccc(Cl)nc1
InChIKey: UAWMVMPAYRWUFX-UHFFFAOYSA-N
Target: Nicotinate phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6XQN6
Assay: Inhibition of NAPRT (unknown origin)
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 157.56, ALogP 1.43, HBA 2, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): O=C(NC(=O)c1ccccc1F)OCc1ccc(Cl)cc1Cl
InChIKey: BOVHEHORTGZFRG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 342.15, ALogP 4.2, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): CC(C)CCNC1=NCCCCC1
InChIKey: OJWZAOXLFBPMQM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 182.31, ALogP 2.59, HBA 2, HBD 1, PSA 24.39, QED 0.71
Compound (SMILES): CCCCN(C)CCCNC(=O)CN1N=C(c2ccc(Cl)cc2)CCC1=O
InChIKey: JBTFTXZXVBRTHF-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  596 nM (pChEMBL 6.224999904632568)
Descriptors: MW 392.93, ALogP 2.9, HBA 4, HBD 1, PSA 65.01, QED 0.62
Compound (SMILES): FC(F)(F)c1cc(CSc2nnc(-c3ccccn3)n2Cc2ccccc2Cl)ccc1Cl
InChIKey: CPKSKHVISGSQMX-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 495.36, ALogP 7.01, HBA 5, HBD 0, PSA 43.6, QED 0.27
Compound (SMILES): CC(=O)N(CC(=O)O)c1ccccc1C(=O)O
InChIKey: FNGUNMBDSHTTEZ-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 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 237.21, ALogP 0.82, HBA 3, HBD 2, PSA 94.91, QED 0.81
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: GWCAQZNWHULOSU-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 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 521.73, ALogP 5, HBA 4, HBD 2, PSA 78.51, QED 0.33
Compound (SMILES): CCN(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)C1CCS(=O)(=O)C1
InChIKey: HMSDKLLDNKNQDC-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  5880 nM (pChEMBL 5.230999946594238)
Descriptors: MW 431.54, ALogP 1.94, HBA 8, HBD 0, PSA 98.05, QED 0.43
Compound (SMILES): CCCCN1C(=O)/C(=N\Nc2ccccc2C)c2ccccc21
InChIKey: UYMOUPZBLAIDHR-UZYVYHOESA-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 = 74400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 307.4, ALogP 3.96, HBA 3, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): Cc1nc2[nH]c(-c3cccs3)nc2cc1Br
InChIKey: LPFGZNSJMDJLDD-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 294.18, ALogP 3.76, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccc(OC)c(O)c2)CC1
InChIKey: XWCUHMRLOGGXER-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  944 nM (pChEMBL 6.025000095367432)
Descriptors: MW 413.51, ALogP 3.8, HBA 6, HBD 1, PSA 68.23, QED 0.66
Compound (SMILES): CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C(C)C)C(=N)N1CCCC1CCCC1
InChIKey: MVIDNISNHQHCQM-PNGGRJFUSA-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 577.91, ALogP 5.65, HBA 5, HBD 2, PSA 75.19, QED 0.3
Compound (SMILES): O=C1NC2c3c(I)sc(I)c3C(=O)C2O1
InChIKey: UWDMOILRXVLKCY-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 = 15514 nM (pChEMBL 4.809999942779541)
Descriptors: MW 446.99, ALogP 2.3, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccncc2)c1
InChIKey: IGOXPAJPDQYSAI-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.47, ALogP 3.72, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): C[N+](C)(C)CCCN(Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1.[I-]
InChIKey: ZFGVNXOUCPRAAS-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 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 376.52, ALogP 3.36, HBA 3, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): C#Cc1cccc(C(=O)NC2CCCN(C3Cc4ccccc4C3)C2)c1
InChIKey: XRIDVVKSEDGVRJ-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  596 nM (pChEMBL 6.224999904632568)
Descriptors: MW 344.46, ALogP 3.03, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CNC(=O)c1sc(-c2cccnc2)nc1C
InChIKey: XSHFSTAYFXIXDX-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 233.3, ALogP 1.87, HBA 4, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): O=C1CCC/C1=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1
InChIKey: LZYNJZUILTYHRZ-TUOAQGNBSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 11159 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.43, ALogP 2.03, HBA 5, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nccc(O)n1
InChIKey: BINOPUZLACGHEG-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54686 nM (pChEMBL 4.26200008392334)
Descriptors: MW 336.33, ALogP 1.83, HBA 8, HBD 2, PSA 127.48, QED 0.35
Compound (SMILES): Cn1c(=O)c2nc(S)n(Cc3ccccc3)c2n(C)c1=O
InChIKey: JTXXGQPZZGMSMQ-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  19450 nM (pChEMBL 4.710999965667725)
Descriptors: MW 302.36, ALogP 0.77, HBA 7, HBD 1, PSA 61.82, QED 0.71
Compound (SMILES): CN(N=Cc1cccc2cccnc12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: MFRQPZWPZFPOGU-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.32, ALogP 3.52, HBA 7, HBD 0, PSA 114.77, QED 0.39
Compound (SMILES): O=C(C=Cc1ccco1)c1ccc2ccccc2c1
InChIKey: MKNALJOPBHUVBL-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 248.28, ALogP 4.33, HBA 2, HBD 0, PSA 30.21, QED 0.51
Compound (SMILES): COc1cccc(C=NNC(=O)c2ccncc2)c1O
InChIKey: VWLOTRPSIVIFDW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  6257 nM (pChEMBL 5.203999996185303)
Descriptors: MW 271.28, ALogP 1.56, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: NTGCZTMBJYJWMO-UHFFFAOYSA-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 = 7547 nM (pChEMBL 5.119999885559082)
Descriptors: MW 385.42, ALogP 4.45, HBA 4, HBD 1, PSA 75.44, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1
InChIKey: QPVBICTXOSNCNX-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 349.46, ALogP 5.24, HBA 3, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: CEGRWSXQLTVGKZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 297.36, ALogP 2.13, HBA 5, HBD 0, PSA 37.83, QED 0.87
Compound (SMILES): CSc1cccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1
InChIKey: LDFPXLXFQZBETF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
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: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 382.49, ALogP 4.06, HBA 5, HBD 1, PSA 60.33, QED 0.49
Compound (SMILES): Cc1cc(Cl)nc(N)n1
InChIKey: NPTGVVKPLWFPPX-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71375 nM (pChEMBL 4.145999908447266)
Descriptors: MW 143.58, ALogP 1.02, HBA 3, HBD 1, PSA 51.8, QED 0.55
Compound (SMILES): O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)Nc2ccc(Br)cc2)CCCCC1
InChIKey: DUDMBDIWEXXQRP-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 482.38, ALogP 5.42, HBA 4, HBD 1, PSA 75.44, QED 0.51
Compound (SMILES): CCCCCCSc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F
InChIKey: FQUMZVBCGGFTRV-IFLGGYHBSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 418.56, ALogP 3.17, HBA 6, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): Cc1n[nH]c(C(F)(F)F)c1N=NN1CCOCC1
InChIKey: ZCMKKFLZOGVHPV-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): 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 = 51598 nM (pChEMBL 4.289999961853027)
Descriptors: MW 263.22, ALogP 2.07, HBA 4, HBD 1, PSA 65.87, QED 0.83
Compound (SMILES): Cn1c(S)nnc1CNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JFSHMQFRGIUDOF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.81, ALogP 1.24, HBA 6, HBD 2, PSA 76.88, QED 0.83
Compound (SMILES): CC(C)c1cccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)c1
InChIKey: CWVMKRHTHOIOFB-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 317.77, ALogP 4.41, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(COc1ccccc1F)Nc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: IANNESJLNCSMMW-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 371.32, ALogP 2.66, HBA 7, HBD 1, PSA 95.71, QED 0.74
Compound (SMILES): O=C1C(Cl)=C(NCCc2ccccc2)C(=O)c2ccccc21
InChIKey: PNCKVMGGVODNEF-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.77, ALogP 3.35, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIKey: ZOYIQOXVNKROHS-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 317.19, ALogP 3.9, HBA 3, HBD 0, PSA 43.37, QED 0.8
Compound (SMILES): Clc1nss/c1=N\c1nc2ccccc2[nH]1
InChIKey: NZLVKAAPGJWPFX-JYRVWZFOSA-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 = 98100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 268.75, ALogP 2.97, HBA 5, HBD 1, PSA 53.93, QED 0.69
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cc(Cl)cc(Cl)c3)c2=O)cc1
InChIKey: NPYXJWRJHFFVSN-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.65, ALogP 4.99, HBA 5, HBD 0, PSA 53.35, QED 0.62
Compound (SMILES): O=C1C(=Cc2cccc(O)c2O)SC(=S)N1CCCN1CCOCC1
InChIKey: YIFYXILBDUTHAX-UHFFFAOYSA-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 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.49, ALogP 2.02, HBA 7, HBD 2, PSA 73.24, QED 0.46
Compound (SMILES): COC1CCC(OC2CC(C3(C)CCC4(CC(O)C(C)C(C(C)/C=C(\C)C(=O)C(C)CC(C)C(=O)O)O4)O3)OC3(OC(C4OC(O)(CO)C(C)CC4C)CC3C)C2C)OC1C
InChIKey: FELYAZAWTURXNF-JJIBRWJFSA-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 = 5719 nM (pChEMBL 5.239999771118164)
Descriptors: MW 867.13, ALogP 6.15, HBA 13, HBD 4, PSA 188.9, QED 0.15
Compound (SMILES): Nc1cc2c(cc1Br)nc(O)c1ccccc12
InChIKey: JUWATXLBBNLMDU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 289.13, ALogP 3.44, HBA 3, HBD 2, PSA 59.14, QED 0.49
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCN3CCC(C)CC3)c(=O)c2cc1OCC
InChIKey: SDYRRPWIEOZFAY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.54, ALogP 3.59, HBA 6, HBD 1, PSA 59.49, QED 0.73
Compound (SMILES): COc1ccc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]
InChIKey: YWRHDLSIYPMYPC-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  12700 nM (pChEMBL 4.895999908447266)
Descriptors: MW 418.76, ALogP 3.51, HBA 6, HBD 2, PSA 106.39, QED 0.4