lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(CN1CCCCC1)c1ccc2c(c1)OCO2
InChIKey: GUAGHEHHFOGEPB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B assessed as inhibition of kyneuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 247.29, ALogP 2.08, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1ccc(C)cc1
InChIKey: UVWDSOCTVSQCTN-GHRIWEEISA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.39, ALogP 3.26, HBA 5, HBD 1, PSA 71, QED 0.66
Compound (SMILES): COc1ccc(-c2c[n+](CC(=O)c3ccccc3)c3n2CCCCC3)cc1.[Br-]
InChIKey: XHLOKMNQJLGRGL-UHFFFAOYSA-M
Target: 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  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.46, ALogP 4.06, HBA 3, HBD 0, PSA 35.11, QED 0.51
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1cccc(F)c1
InChIKey: TWGHUUYCZZJMDE-UHFFFAOYSA-N
Target: 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 302.33, ALogP 2.84, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): N#C/C(=C\c1ccc(N(CCBr)CCBr)cc1)C(N)=O
InChIKey: IWRUKTCHUSSIEY-FMIVXFBMSA-N
Target: 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  12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 401.1, ALogP 2.68, HBA 3, HBD 1, PSA 70.12, QED 0.43
Compound (SMILES): CC[C@@H](C)[C@H](C(CC(=O)N1CCCC1[C@@H](OC)[C@H](C)C(=O)N[C@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C)C(C)C
InChIKey: OFDNQWIFNXBECV-BYAACWNZSA-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 > 67534 nM (pChEMBL 4.170000076293945)
Descriptors: MW 785.11, ALogP 5.19, HBA 9, HBD 2, PSA 133.41, QED 0.18
Compound (SMILES): CN(C)CCNC(=O)c1cccc2nc3cccc(F)c3nc12.Cl
InChIKey: QVKNNMYMCVOCMI-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 312.35, ALogP 2.21, HBA 4, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nn2cnnc2)cc1
InChIKey: CRQUHORTLCPXOF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.39, ALogP 0.21, HBA 7, HBD 1, PSA 106.42, QED 0.83
Compound (SMILES): Cl.O=C(Cn1ccnc1-c1ccccc1)c1ccc(O)c(O)c1
InChIKey: IGAFUWBBIMBPGQ-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 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 294.31, ALogP 2.84, HBA 5, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): CNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: IIVQHODXXDRAKM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 334.34, ALogP 3.9, HBA 5, HBD 2, PSA 93.19, QED 0.59
Compound (SMILES): O=C(NCCCN1CCCCC1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIKey: CHBCVJSXUSUCOY-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 439.61, ALogP 2.76, HBA 7, HBD 1, PSA 79.18, QED 0.7
Compound (SMILES): CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: ZEEPCWVFSHMOPI-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 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.45, ALogP 4.49, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): O=C(c1ccc(-n2cccn2)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: SSKPCZGNEJTDPQ-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 401.39, ALogP 3.25, HBA 5, HBD 0, PSA 54.26, QED 0.68
Compound (SMILES): CN(C)c1ccc2nc3ccc(=O)cc-3sc2c1
InChIKey: ALJHHTHBYJROOG-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 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 256.33, ALogP 2.83, HBA 4, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=S)NC2CCCCC2)cc1
InChIKey: YUCMOVXQKVGOPA-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 341.5, ALogP 2.6, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): O=C(Nc1cccc2ccccc12)NC1CCCCC1
InChIKey: TUVHQVHJITVXAV-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 268.36, ALogP 4.29, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: GKNXJUJJBXPUBJ-UHFFFAOYSA-N
Target: 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 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 452.92, ALogP 2.46, HBA 6, HBD 0, PSA 104.07, QED 0.51
Compound (SMILES): O=C(OC(c1ccccc1)c1nccc2ccccc12)c1ccccc1
InChIKey: OBNCXZIUMMLFJY-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for 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 = 23933 nM (pChEMBL 4.619999885559082)
Descriptors: MW 339.39, ALogP 5.18, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): CCOC(=O)CCCCCC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2
InChIKey: LRTHSRRNVDBOFY-ZTNZZFSWSA-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 654.76, ALogP 4.18, HBA 9, HBD 3, PSA 155.97, QED 0.21
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1
InChIKey: IFQUESBEQXFYCT-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  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 470.64, ALogP 3.31, HBA 7, HBD 1, PSA 76.46, QED 0.45
Compound (SMILES): CC(=O)Nc1cccc(C(=O)Nc2cccc3ncccc23)c1
InChIKey: OVLSWSFLOJLMGD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 305.34, ALogP 3.45, HBA 3, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): CC(C)OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1Cl
InChIKey: KYIFXDFKSZAPFG-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 5061 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.79, ALogP 3.93, HBA 5, HBD 3, PSA 78.79, QED 0.57
Compound (SMILES): CN(C)C(CNC(=O)CSC(=S)N1CCCC1)c1ccccc1
InChIKey: KOQGZSBWRDOVNG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 351.54, ALogP 2.52, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCCCC1)c1cccc(F)c1
InChIKey: PLELGSWTTBFCPB-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 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 314.38, ALogP 1.6, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: DNDDUVFOUSQONQ-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 351.79, ALogP 4.96, HBA 2, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: IWNUVVDFGSDHGN-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.48, ALogP 3.08, HBA 5, HBD 0, PSA 59.38, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)n1
InChIKey: PAXGXRURQYRYOX-UHFFFAOYSA-N
Target: 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 351.41, ALogP 3.04, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): CC[C@@H](C)[C@@H]1CN([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C(=N)N1CCCC1CCCC1
InChIKey: BWQQKSJTJZNDTB-MULFSZDLSA-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 549.85, ALogP 5.02, HBA 5, HBD 2, PSA 75.19, QED 0.36
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)ccc1NC(C)=O
InChIKey: SGQJAUQMZBNIDA-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  9060 nM (pChEMBL 5.043000221252441)
Descriptors: MW 403.42, ALogP 1.68, HBA 6, HBD 2, PSA 121.88, QED 0.73
Compound (SMILES): C(=C/c1nc(-c2ccncc2)no1)\c1ccccc1
InChIKey: PYRALABKBZRNQQ-VOTSOKGWSA-N
Target: 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 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 249.27, ALogP 3.3, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Br.Cc1ccc(C2Cc3cc(O)c(O)cc3CN2)cc1
InChIKey: BYWCNTWCEYAMHC-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 = 4203 nM (pChEMBL 5.380000114440918)
Descriptors: MW 255.32, ALogP 2.79, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)c3c(C)cc(C)nc3n2)cc1
InChIKey: VZBHHDDRTQRPAA-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  1298 nM (pChEMBL 5.88700008392334)
Descriptors: MW 370.43, ALogP 3.09, HBA 7, HBD 2, PSA 97.23, QED 0.53
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccccc1OC)c1nc2ccc(F)cc2s1.Cl
InChIKey: ODFZAPLVHPHXEE-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  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 401.51, ALogP 4.43, HBA 5, HBD 0, PSA 45.67, QED 0.56
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: LAMPPZAYRXOJOM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 < 39.1 nM (pChEMBL 7.4079999923706055)
Descriptors: MW 426.44, ALogP 5.4, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1
InChIKey: JQEXLLQFUPNJGI-UHFFFAOYSA-N
Target: 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  8616 nM (pChEMBL 5.065000057220459)
Descriptors: MW 431.51, ALogP 2.71, HBA 5, HBD 1, PSA 96.02, QED 0.79
Compound (SMILES): COc1cc(C(=S)NCc2ccc(O)cc2)ccc1O
InChIKey: PVUCDJGDMYKQAV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 289.36, ALogP 2.57, HBA 4, HBD 3, PSA 61.72, QED 0.76
Compound (SMILES): CCCC/C=C1/CCC(CN(C)C)C1=O.Cl
InChIKey: VXXNBWRDPYVVQC-AJULUCINSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 209.33, ALogP 2.64, HBA 2, HBD 0, PSA 20.31, QED 0.51
Compound (SMILES): Cc1cc(O)nc(NN=Cc2cc(Br)ccc2O)n1
InChIKey: FUEYAMPVHZVECP-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  12235 nM (pChEMBL 4.9120001792907715)
Descriptors: MW 323.15, ALogP 2.4, HBA 6, HBD 3, PSA 90.63, QED 0.6
Compound (SMILES): CC[C@@H](O)C[C@H]1CCC[C@@]2(C[C@@H]3OC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](OC4CCC(N(C)C)C(C)O4)[C@@H](O)[C@](C)(O)CCCCC/C=C/[C@@H]4CC(C)(C)O[C@@]4(O)C[C@H](O2)[C@H]3C)O1
InChIKey: XGECDDPXIKFBTE-ZVNFYDRVSA-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  6.1 nM (pChEMBL 8.21500015258789)
Descriptors: MW 912.21, ALogP 4.78, HBA 15, HBD 7, PSA 217.3, QED 0.14
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: GACSBCZFIGTZKY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 349.33, ALogP 2.74, HBA 5, HBD 1, PSA 73.22, QED 0.92
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N
InChIKey: JKCMFDJAOHQAOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.52, ALogP 5.32, HBA 4, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1/N=C1\C=C(NS(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: RYRJMJWTFAZUTK-FCDQGJHFSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 452.51, ALogP 3.82, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): O=C(C(=O)N1CCOCC1)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: KAAGRDKCARTUQU-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 348.4, ALogP 2.73, HBA 4, HBD 0, PSA 51.54, QED 0.54
Compound (SMILES): CCCOc1ccc(-c2nc(OC(C)C)c3ccccc3n2)cc1
InChIKey: RRSRALWVEQKRTC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Dose responses of compound inhibitions on streptokinase expression and effects on viability in Group A streptococci Measured in Microorganism System Using Plate Reader - 2014-03_Inhibitor_Dose_DryPowder_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1677]
Measurement: AC50 = 37459 nM (pChEMBL 4.429999828338623)
Descriptors: MW 322.41, ALogP 4.87, HBA 4, HBD 0, PSA 44.24, QED 0.65
Compound (SMILES): Cc1cccc(-c2nc3c(c(SCC(=O)c4ccc(O)c(O)c4)n2)CCCC3)c1
InChIKey: FUMGDMGBZJMRHU-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 406.51, ALogP 4.72, HBA 6, HBD 2, PSA 83.31, QED 0.28
Compound (SMILES): Cc1ccccc1NC(=O)CSC(=O)c1ccccc1
InChIKey: UJQCBPVVHUVHHN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 285.37, ALogP 3.51, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(NCCCSc1ccccc1)c1ccccc1F
InChIKey: WUWFKHQJZCCXCL-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 325.43, ALogP 3.29, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)Nc2c(O)ccc3ccccc23)cc1
InChIKey: IFUMMUYJFAVUML-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 308.34, ALogP 4.2, HBA 3, HBD 3, PSA 70.59, QED 0.64
Compound (SMILES): CSc1ccc(C2NN=C(c3ccccc3)S2)cc1
InChIKey: XLMOXUBIZAOHKV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67581 nM (pChEMBL 4.170000076293945)
Descriptors: MW 286.43, ALogP 4.11, HBA 4, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)CCl.[Cl-]
InChIKey: MHHYEFPLIFHKPQ-UHFFFAOYSA-M
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 319, ALogP 6.74, HBA 0, HBD 0, PSA 0, QED 0.13
Compound (SMILES): CN(C)c1ccc(/C=C2/C[N+](C)(C)C/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1.[I-]
InChIKey: JVOYGKMQZMEFBW-LBQDPBSMSA-M
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  6588 nM (pChEMBL 5.181000232696533)
Descriptors: MW 390.55, ALogP 3.94, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CC[n+]1c(C)n(Cc2ccccc2)c2ccc(Cl)cc21.[I-]
InChIKey: VRZLZXSYYKPAQW-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 285.8, ALogP 3.96, HBA 1, HBD 0, PSA 8.81, QED 0.64
Compound (SMILES): COc1cc2cc(C(=O)N3CC(COS(C)(=O)=O)c4ccc(O)cc43)[nH]c2c(OC)c1OC
InChIKey: SXQWVORVQPQIJG-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 17970 nM (pChEMBL 4.75)
Descriptors: MW 476.51, ALogP 2.62, HBA 8, HBD 2, PSA 127.39, QED 0.5
Compound (SMILES): Cc1cc(C)c(CN2CCN(C(=O)Cn3cnc4c(NCc5ccccc5)ncnc43)CC2)c(C)c1
InChIKey: PBJHRNPBEIJPHJ-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 > 85365 nM (pChEMBL 4.068999767303467)
Descriptors: MW 483.62, ALogP 3.71, HBA 7, HBD 1, PSA 79.18, QED 0.43
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccccc2)CC1
InChIKey: KMARMZLDSPVBTN-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 6. (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 444.54, ALogP 1.98, HBA 7, HBD 1, PSA 74.88, QED 0.44
Compound (SMILES): O=c1c2ccc(Br)cc2sn1-c1ccccc1
InChIKey: HBZUPVWOAHOGRG-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.18, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.67
Compound (SMILES): O=C(CN1CCCCC1)NNC(=O)c1cccc(Br)c1
InChIKey: CNFDNZNQIKNQLC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.22, ALogP 1.7, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COc1cc(NCCCCCCN)c2ncccc2c1OC
InChIKey: DWYYPHBWAAFIRH-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  208 nM (pChEMBL 6.682000160217285)
Descriptors: MW 303.41, ALogP 3.18, HBA 5, HBD 2, PSA 69.4, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1-n1sc2cc(F)ccc2c1=O
InChIKey: YQNRPZIKWBYEHO-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 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 293.75, ALogP 4.15, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3cc([N+](=O)[O-])ccc3c2[N+](=O)[O-])cc1
InChIKey: PAEPREUGBQWNQF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 14939 nM (pChEMBL 4.829999923706055)
Descriptors: MW 387.37, ALogP 3.77, HBA 6, HBD 1, PSA 132.45, QED 0.52
Compound (SMILES): COc1ccc(CC2CC(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: FZHXBXKVCHGELH-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 3.13, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): CC(C)C[C@@H](CNCC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N[C@H](CN)CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)O)C(=O)O.Cl
InChIKey: ZQDGNXWFFCEDLN-NATPOTRJSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 766.86, ALogP 0.24, HBA 11, HBD 10, PSA 303.48, QED 0.06
Compound (SMILES): CCOC(=O)CC(NC(=O)c1cccs1)c1ccc(OCC)cc1
InChIKey: IEBXKEDGWITIEM-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.44, ALogP 3.57, HBA 5, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c(c2=O)SCC3)cc1
InChIKey: OWDPWYIEQMRRIP-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 497.6, ALogP 3.78, HBA 9, HBD 1, PSA 91.68, QED 0.39
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: OXFWYLXQGPAEMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  474.66 nM (pChEMBL 6.323999881744385)
Descriptors: MW 284.36, ALogP 2.55, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): Cc1nc(N2CCC(C(O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: SLVFFAQMKWGIAS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 393.56, ALogP 4.83, HBA 5, HBD 1, PSA 49.25, QED 0.69
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cccc(OCc3ccc(F)cc3)c2)SC1=S
InChIKey: ICGJMQLTLREJES-BOPFTXTBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical dose response competitive binding LanthaScreen assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: IC50  1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 417.48, ALogP 4.08, HBA 5, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1Cl
InChIKey: HVBPILKPUCKSIP-WQLSENKSSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 88600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 297.62, ALogP 4.4, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](COC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: UIDGLYUNOUKLBM-PRGLGRKWSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 624.55, ALogP -1.38, HBA 16, HBD 9, PSA 258.43, QED 0.15
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1O
InChIKey: AKNPJRPYCKUCME-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6990 nM (pChEMBL 5.156000137329102)
Descriptors: MW 387.37, ALogP 2.08, HBA 6, HBD 3, PSA 138.64, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc([S+]([O-])Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: LKWVQGBAQZESOK-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 23159 nM (pChEMBL 4.630000114440918)
Descriptors: MW 306.3, ALogP 2.81, HBA 5, HBD 0, PSA 109.34, QED 0.48
Compound (SMILES): O=C(O)c1cc2c(cc1NC(=O)c1ccccc1OC(F)F)OCCCO2
InChIKey: CQVMLPGEOFPZNS-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 379.32, ALogP 3.4, HBA 5, HBD 2, PSA 94.09, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CSCc3ccccc3)cc2)cc1
InChIKey: IURIYGYZZMSJTF-CVKSISIWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.56, ALogP 4.4, HBA 5, HBD 2, PSA 79.79, QED 0.36
Compound (SMILES): CN(C(=O)C1CCN(C(=O)c2cccs2)CC1)c1ccccc1
InChIKey: HBAZECSUFUNQTJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.44, ALogP 3.26, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): C(=C1c2ccccc2-c2ccccc21)c1ccccn1
InChIKey: WKMNILFJGKLWSI-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 = 56830 nM (pChEMBL 4.25)
Descriptors: MW 255.32, ALogP 4.65, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): COCCNC(=O)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1
InChIKey: RDYHINJVSIBMHP-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 375.13, ALogP 2.93, HBA 4, HBD 2, PSA 68.82, QED 0.79
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: QASBYVOQTJTHER-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 406.47, ALogP 4.06, HBA 8, HBD 0, PSA 83.04, QED 0.34
Compound (SMILES): O=C(c1ccc(Br)cc1)c1coc2ccc(O)cc12
InChIKey: ASNZTVAKQDBAGG-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.14, ALogP 4.13, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)cc1
InChIKey: UBWOAPANZPJDBH-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 = 6936 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.17, ALogP 3.41, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZUKYYBKVTWCOCF-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 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 342.21, ALogP 3.16, HBA 5, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CCC(C)N1C(=O)C2C(C(=O)Nc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1C
InChIKey: VGVBIXXFDSOSQR-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 495.62, ALogP 3.28, HBA 5, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(F)cc2F)cc1
InChIKey: UJUNEZBQMKQLAE-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 = 78950 nM (pChEMBL 4.099999904632568)
Descriptors: MW 247.24, ALogP 3.53, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nccs1
InChIKey: WXGIREMEFHFTRW-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 320.39, ALogP 2.04, HBA 5, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1Cl
InChIKey: FCROWDAKNKFHDO-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2348]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): C=C1C(=O)c2sccc2C(c2ccc(OC)c(OC)c2)C1COC(C)=O
InChIKey: PVXHLLQGGGFFSZ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7414 nM (pChEMBL 5.130000114440918)
Descriptors: MW 372.44, ALogP 3.83, HBA 6, HBD 0, PSA 61.83, QED 0.59