lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: LKJVNMUZFRSIBN-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 477.03, ALogP 3.15, HBA 5, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): Cc1ccc(Cn2nc(C)c(C(=O)OC(C)C(=O)NCc3ccccc3)c2Cl)cc1
InChIKey: YHTTXKQRAMIWJN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.92, ALogP 4.06, HBA 5, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
InChIKey: WXARHUFBCYJOBN-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 558.54, ALogP 4.88, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): CCCN1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1
InChIKey: JRTLWWYENLRGAW-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 14231 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.58, ALogP 2.32, HBA 7, HBD 0, PSA 70.39, QED 0.75
Compound (SMILES): CC(C)c1ccc(NC2CCCN(C(=O)c3cc(C(C)C)nc(N)n3)C2)cc1
InChIKey: OJEQWKFMLDPLDB-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 381.52, ALogP 4.02, HBA 5, HBD 2, PSA 84.14, QED 0.82
Compound (SMILES): O=C(CC(O)CCc1ccccc1)c1ccc(O)cc1
InChIKey: NNPDNNXUSPXBRO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 270.33, ALogP 2.96, HBA 3, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)COc3ccccc3)cc2)cc1
InChIKey: KPFUWNLWJWRNHN-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 411.48, ALogP 3.8, HBA 5, HBD 0, PSA 72.91, QED 0.44
Compound (SMILES): COc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIKey: IFIAPTKSZFNHGW-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 401.42, ALogP -0.19, HBA 9, HBD 1, PSA 109.38, QED 0.59
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
InChIKey: CUNXRJULRVVRTI-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  1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 363.42, ALogP 4.02, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3[C@@H](C)[C@H]2c2cn(Cc3ccccc3)c3ccc(F)cc23)cc1
InChIKey: IHUQZVLJSLDHEC-PWQHRRINSA-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 530.71, ALogP 7.33, HBA 3, HBD 0, PSA 42.31, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIKey: VPRUVRPQZVHKTA-ISTJGCCRSA-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 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 630.77, ALogP 5.33, HBA 6, HBD 3, PSA 128.28, QED 0.24
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccsc1
InChIKey: OLGICPYYBLBUIZ-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 281.72, ALogP 3.35, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: VOGAXCJOOQXEOM-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.31, ALogP 3.03, HBA 3, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): CC[N+]1(C)CCC(O)(/C=C/c2ccccc2)C(C(=O)/C=C/c2ccccc2)C1.[Br-]
InChIKey: USLKKRPHCVKRBA-OHAASFOQSA-M
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 376.52, ALogP 4.2, HBA 2, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CN1C(=O)/C(=N\CCO)c2c3ccccc3c(O)c3cccc1c23
InChIKey: MBKILDUWNJOMEW-JZJYNLBNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.35, ALogP 2.46, HBA 4, HBD 2, PSA 73.13, QED 0.71
Compound (SMILES): O=C(O)Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCCC3)C2=O)c2ccccc21
InChIKey: XEZUEAOOCKGULG-WQRHYEAKSA-N
Target: Importin subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52292
Assay: PUBCHEM_BIOASSAY: Counterscreen for target specificity Measured in Cell-Free Homogeneous System Using Plate Reader - 2041-02_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2222]
Measurement: AC50 = 55340 nM (pChEMBL 4.260000228881836)
Descriptors: MW 441.51, ALogP 3.16, HBA 6, HBD 1, PSA 99.92, QED 0.72
Compound (SMILES): Cc1cc(/N=c2\ssnc2Cl)n[nH]1
InChIKey: QJQUWLCLTZUIIK-VURMDHGXSA-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 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 232.72, ALogP 2.12, HBA 5, HBD 1, PSA 53.93, QED 0.77
Compound (SMILES): Cc1ccc(Nc2ccc(C(=O)NC3CCCCC3)cn2)cc1
InChIKey: ZUZZLSUXLRHKNG-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 309.41, ALogP 4.2, HBA 3, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1
InChIKey: GLTRQHPLSSNSEF-DEMYFMOESA-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 = 12097 nM (pChEMBL 4.920000076293945)
Descriptors: MW 981.23, ALogP -1.46, HBA 22, HBD 7, PSA 349.6, QED 0.02
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1
InChIKey: JYHGOIWOLSMIKS-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.51, ALogP 3.31, HBA 5, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): CC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1
InChIKey: NKPDADVFODUXTE-QJOMJCCJSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.53, ALogP 3.98, HBA 4, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): CCN1CCC(O)(/C=C/c2ccc(C(C)C)cc2)C(C(=O)/C=C/c2ccc(C(C)C)cc2)C1.Cl
InChIKey: BUCRDCRLMJEEFQ-RWMISWKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89159 nM (pChEMBL 4.050000190734863)
Descriptors: MW 445.65, ALogP 6.3, HBA 3, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): COc1ccc(C(=O)NC2CC3CCCC(C2)N3CC(C)C)cc1OC
InChIKey: KZJJWYRFBGEUAE-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.5, ALogP 3.48, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)Nc2ccc(CN3CCC(C)CC3)cc2)c(C)n(C)c1C
InChIKey: YYHSNCMGTMUQCJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67526 nM (pChEMBL 4.171000003814697)
Descriptors: MW 447.6, ALogP 3.85, HBA 6, HBD 1, PSA 80.64, QED 0.65
Compound (SMILES): O=C(C1CCCCN1Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: FOXGQXZERCDEII-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 477.39, ALogP 4.6, HBA 5, HBD 0, PSA 69.93, QED 0.47
Compound (SMILES): CN(C)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: WORJHQPLCRXBHV-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  63300 nM (pChEMBL 4.198999881744385)
Descriptors: MW 342.35, ALogP 2.28, HBA 6, HBD 1, PSA 77.1, QED 0.84
Compound (SMILES): CCCCCc1c(O)nc(SCCN(C)C)nc1O.Cl
InChIKey: HXHRFICAAVDAKG-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  4216 nM (pChEMBL 5.375)
Descriptors: MW 285.41, ALogP 2.27, HBA 6, HBD 2, PSA 69.48, QED 0.43
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(I)cc1
InChIKey: XIFAPKOTAQWPPQ-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 410.24, ALogP 3.31, HBA 4, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cc1ccc(O)c(C(=O)C=Cc2ccccc2)c1
InChIKey: BPAVQKLQOSHOPN-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  4005 nM (pChEMBL 5.396999835968018)
Descriptors: MW 238.29, ALogP 3.6, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(Cl)ccc2C(=O)O)c1
InChIKey: GWJJCDZZMKYTJE-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 319.74, ALogP 3.23, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): Clc1nss/c1=N\c1cnc2ccccc2c1
InChIKey: GZZAPNZOPKIWOV-KAMYIIQDSA-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 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 279.78, ALogP 3.64, HBA 5, HBD 0, PSA 38.14, QED 0.64
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
InChIKey: IBJNDTUDTLDLQW-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2475]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 291.31, ALogP 1.99, HBA 5, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): O=C(N[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O)OCC1c2ccccc2-c2ccccc21
InChIKey: XZGRFXMRKPBHKO-VFXPICLYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  8930 nM (pChEMBL 5.048999786376953)
Descriptors: MW 701.82, ALogP 5.67, HBA 7, HBD 3, PSA 134.27, QED 0.14
Compound (SMILES): Oc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1O
InChIKey: RULJSWPQJWGXFS-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.81, ALogP 3.37, HBA 7, HBD 2, PSA 83.53, QED 0.69
Compound (SMILES): O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)NCCc1ccccc1
InChIKey: XCMQCRDSEIMJRM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 2409 nM (pChEMBL 5.619999885559082)
Descriptors: MW 409.92, ALogP 2.71, HBA 5, HBD 2, PSA 87.63, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: NCKXLZQKJBRWAO-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.35, ALogP 0.8, HBA 3, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): Cc1c(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cccc1[N+](=O)[O-]
InChIKey: BDVFIDABYATYHV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 423.52, ALogP 4.96, HBA 8, HBD 0, PSA 86.74, QED 0.24
Compound (SMILES): CC(C)Cc1nnc(NC(=O)COc2ccc(Cl)cc2Cl)o1
InChIKey: MSGRUUZPEBNOPE-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 (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 344.2, ALogP 3.59, HBA 5, HBD 1, PSA 77.25, QED 0.87
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(Cc2ccccc2)CC1
InChIKey: DZYGNYPIZNKNBW-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 458.57, ALogP 1.97, HBA 7, HBD 1, PSA 74.88, QED 0.41
Compound (SMILES): Cc1ccc(C)c(-n2sc3cc(F)ccc3c2=O)c1
InChIKey: GRGDWLDSVPJEJU-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCCCC3)c12
InChIKey: QPOCBUQWHFOOIK-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.48, ALogP 3.1, HBA 6, HBD 1, PSA 72.8, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3cc12.Cl
InChIKey: RNYRKTWQCNSDBK-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67141 nM (pChEMBL 4.172999858856201)
Descriptors: MW 323.4, ALogP 2.69, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C(=O)NCCN(C)C)c1C
InChIKey: LYDVKJBWLIXPBX-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  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 345.47, ALogP 2.91, HBA 4, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)c(C)cc2C(=O)O)cc1
InChIKey: GWFUHZVZTIETHH-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 = 10321 nM (pChEMBL 4.989999771118164)
Descriptors: MW 319.74, ALogP 3.61, HBA 3, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): CN1C=Nc2cccc3cccc1c23
InChIKey: WLQWDTFOKYWCQK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 182.23, ALogP 2.95, HBA 2, HBD 0, PSA 15.6, QED 0.61
Compound (SMILES): O=c1c2ccccc2sn1-c1ncc(Br)s1
InChIKey: WEDYSTQAQPZNLC-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.2, ALogP 3.27, HBA 5, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): O=C(COc1ccc(F)cc1Cl)Nc1nnc(-c2ccc3ccccc3c2)o1
InChIKey: XVNONVIUPIIENJ-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  3600 nM (pChEMBL 5.443999767303467)
Descriptors: MW 397.79, ALogP 4.7, HBA 5, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)[C@H](C)CCCCc2ccccc21
InChIKey: VPEGWHIIAYYCGC-NRXGSXMXSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 346.42, ALogP 2.93, HBA 5, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCOCC1
InChIKey: OKYKVAITRYFUOZ-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 369.43, ALogP 0.49, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): CC(C)[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2.[I-]
InChIKey: KHCKPOCUIKYIJN-UHFFFAOYSA-M
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 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 336.5, ALogP 4.19, HBA 1, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)NCc1ccco1
InChIKey: WSHLDIAGHJLLES-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 = 9786 nM (pChEMBL 5.010000228881836)
Descriptors: MW 328.12, ALogP 2.11, HBA 5, HBD 1, PSA 81.68, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)Cn1sc2ccccc2c1=O
InChIKey: HJNKFKAXKWGRQL-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 314.37, ALogP 2.71, HBA 5, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): COc1cc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc(OC)c1OC
InChIKey: OGEQXWNULZBVNK-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 365.77, ALogP 3.32, HBA 5, HBD 2, PSA 94.09, QED 0.82
Compound (SMILES): COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2C#CC2(N)CCCCC2)c1
InChIKey: GPLVGORVNKSHNF-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.56, ALogP 5.61, HBA 5, HBD 1, PSA 53.71, QED 0.56
Compound (SMILES): Cc1ccc(C)c(-n2c(N)c(C(=O)N3CCCCC3)sc2=S)c1
InChIKey: AHPDRONSSWUOHC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.51, ALogP 4.09, HBA 5, HBD 1, PSA 51.26, QED 0.83
Compound (SMILES): Cn1ncc(C#N)c1NC(=O)C1CC(c2ccc(Cl)cc2)=NO1
InChIKey: BVVDNVJWDQLKET-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 329.75, ALogP 2.08, HBA 6, HBD 1, PSA 92.3, QED 0.93
Compound (SMILES): Oc1c2ccccc2c2c3c(cccc13)N=N2
InChIKey: KRIUNPBAQZGFQA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 220.23, ALogP 4.43, HBA 3, HBD 1, PSA 44.95, QED 0.44
Compound (SMILES): CCOC(=O)Nc1cccc(NC(=O)c2ccccc2F)c1
InChIKey: MLOQKPLXTJGMHU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 302.31, ALogP 3.65, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): CN(C)CCN(Cc1ccco1)c1ccccn1.O=C(O)/C=C/C(=O)O
InChIKey: WSWXPPBXSUYAAC-WLHGVMLRSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.33, ALogP 2.24, HBA 4, HBD 0, PSA 32.51, QED 0.78
Compound (SMILES): O=C1c2ccccc2-c2cc3ccccc3cc21
InChIKey: MLMNDNOSVOKYMT-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 230.27, ALogP 4.05, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): COc1ccc2ccccc2c1CN1CCN(C(=O)c2ccco2)CC1.O=C(O)C(=O)O
InChIKey: AEFDZYJQWXMDFJ-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  92467 nM (pChEMBL 4.033999919891357)
Descriptors: MW 350.42, ALogP 3.4, HBA 4, HBD 0, PSA 45.92, QED 0.72
Compound (SMILES): CSc1ccc(C(=O)NC2CCSc3ccccc32)cc1
InChIKey: ZAUKWPCJYDIUIB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  29145 nM (pChEMBL 4.534999847412109)
Descriptors: MW 315.46, ALogP 4.38, HBA 3, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)N2CCCc3ccccc32)ccc1O
InChIKey: ASRFXUSANMVRRT-PKNBQFBNSA-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  36100 nM (pChEMBL 4.441999912261963)
Descriptors: MW 367.4, ALogP 2.94, HBA 5, HBD 1, PSA 76.07, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: FLWGMBJYPHHSGQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 370.45, ALogP 4.65, HBA 3, HBD 1, PSA 43.26, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1
InChIKey: PJOYYKKUCYWPNI-ASHZAFPQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 23057 nM (pChEMBL 4.639999866485596)
Descriptors: MW 643.66, ALogP 5.74, HBA 6, HBD 4, PSA 132.47, QED 0.25
Compound (SMILES): CC(=O)O/C(=C1\CC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC2(C)C1=O)C(F)(F)F
InChIKey: NBJBKSDSMJNQOA-RELWKKBWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 468.51, ALogP 5.44, HBA 5, HBD 0, PSA 69.67, QED 0.23
Compound (SMILES): COc1cccc(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)c1
InChIKey: FKYCHXGKGFOXIV-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.59, ALogP 5.03, HBA 4, HBD 2, PSA 66.07, QED 0.39
Compound (SMILES): Cl.O=C(CN1CCCCC1)c1ccc(O)c(O)c1
InChIKey: ZGJUUZWVNCQAFD-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 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 235.28, ALogP 1.77, HBA 4, HBD 2, PSA 60.77, QED 0.62
Compound (SMILES): Cc1ccc(-n2ccnc(SCC(=O)NC3CCCCC3)c2=O)cc1F
InChIKey: PCWYRPQYBJHQGL-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 375.47, ALogP 3.22, HBA 5, HBD 1, PSA 63.99, QED 0.82
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: LBKFUWVENUNQRN-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.37, ALogP 2.22, HBA 6, HBD 1, PSA 122.76, QED 0.64
Compound (SMILES): COc1ccc(C2(O)CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: ZRFUDTDIVVVQJC-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 332.44, ALogP 3.02, HBA 3, HBD 2, PSA 61.8, QED 0.89
Compound (SMILES): CC(C)C(=O)N(C)C(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: FNNOWYKYJIUIGI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.41, ALogP 4.37, HBA 1, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): O=C1c2ccccc2SC1c1ccccc1
InChIKey: VWIXUROTJVJZOL-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.3, ALogP 3.72, HBA 2, HBD 0, PSA 17.07, QED 0.74
Compound (SMILES): COc1ccccc1COC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: ALWIFUQPQUJBPG-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 417.42, ALogP 4.4, HBA 7, HBD 0, PSA 87.86, QED 0.41
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(Br)cc1
InChIKey: RAVKGVBCSWBESJ-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  668 nM (pChEMBL 6.175000190734863)
Descriptors: MW 301.19, ALogP 4.16, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIKey: SANIPSLLLIEJOB-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29910 nM (pChEMBL 4.52400016784668)
Descriptors: MW 692.8, ALogP 0.84, HBA 13, HBD 7, PSA 208.74, QED 0.21
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(F)c(Cl)c1
InChIKey: YXYPHECATYPGTA-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 = 192.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.72, ALogP 3.66, HBA 7, HBD 0, PSA 108.28, QED 0.52
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc[n+](C)cc1
InChIKey: WZUWJEBERBYHPM-UHFFFAOYSA-O
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 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 271.3, ALogP 1.55, HBA 3, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): O=C1C=C(Nc2cccnc2)c2ccccc2C1=O
InChIKey: HZFXWCMVFFTFJE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 4028 nM (pChEMBL 5.389999866485596)
Descriptors: MW 250.26, ALogP 2.3, HBA 4, HBD 1, PSA 59.06, QED 0.83
Compound (SMILES): CCCCSc1ncnc2c1ncn2C1CCCCO1
InChIKey: WQBOXNLTSXJXII-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67448 nM (pChEMBL 4.171000003814697)
Descriptors: MW 292.41, ALogP 3.42, HBA 6, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): O=C(NN=Cc1ccccc1O)NN=Cc1ccccc1O
InChIKey: MRETZGWZOKFPDX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 298.3, ALogP 1.76, HBA 5, HBD 4, PSA 106.31, QED 0.51
Compound (SMILES): COc1ccccc1CCNS(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2
InChIKey: MUYMAPZSVHSLOT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 406.46, ALogP 1.32, HBA 6, HBD 2, PSA 102.96, QED 0.65
Compound (SMILES): COCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIKey: JSJXZDYLRJZPLA-DHRITJCHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.45, ALogP 2.21, HBA 8, HBD 2, PSA 120.31, QED 0.36
Compound (SMILES): c1coc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: OHNZJKJYATYGCV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.36, ALogP 4.23, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(N)=O)n2Cc2ccco2)n1
InChIKey: FERCBFODRVUYIM-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.49, ALogP 2.2, HBA 9, HBD 1, PSA 112.72, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIKey: UMIZGACLAWLSMJ-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 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 489.35, ALogP 4.51, HBA 4, HBD 3, PSA 112.57, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C3CCCC3)cc2)cc1
InChIKey: ZVRNXAPDJOYFDK-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 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 505.68, ALogP 4.65, HBA 4, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): O=c1c2ccccc2oc2ccc(C#CC3(O)CCCCC3)cc12
InChIKey: CRLHKAXVQJFSAW-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 tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 318.37, ALogP 3.99, HBA 3, HBD 1, PSA 50.44, QED 0.5
Compound (SMILES): Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc(CCC(=O)O)c1=O
InChIKey: DADKPDSIRVHAMF-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 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 407.41, ALogP -0.13, HBA 10, HBD 3, PSA 158.66, QED 0.42