lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(CCCC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O
InChIKey: LCHWZUXNPUOMTI-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) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  4280 nM (pChEMBL 5.36899995803833)
Descriptors: MW 566.77, ALogP 4.4, HBA 6, HBD 1, PSA 91.72, QED 0.33
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1
InChIKey: BNMXQTFXYPFZEO-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 408.45, ALogP 3.51, HBA 6, HBD 1, PSA 86.63, QED 0.46
Compound (SMILES): O=C(CNCCc1ccc(Cl)cc1Cl)NCc1ccco1
InChIKey: QWTMAPQHLPMBQK-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 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 327.21, ALogP 3.03, HBA 3, HBD 2, PSA 54.27, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: HPEXXDPEAKVBRQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.42, ALogP 3.93, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1
InChIKey: SDHJJTRQLAAMTF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14947.8 nM (pChEMBL 4.829999923706055)
Descriptors: MW 323.37, ALogP 0.03, HBA 4, HBD 1, PSA 86.79, QED 0.83
Compound (SMILES): CCOc1ccc(-c2n[nH]c(C)c2-c2ccccc2)c(O)c1
InChIKey: ARZWFJWBGYWQHV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 294.35, ALogP 4.16, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): CCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])o1)C1CCCCC1
InChIKey: DLLRJRFKUNWNIX-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 34070 nM (pChEMBL 4.46999979019165)
Descriptors: MW 324.33, ALogP 2.53, HBA 6, HBD 0, PSA 102.89, QED 0.45
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1c(F)cccc1F
InChIKey: LDTJAPAVRRZWAV-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.34, ALogP 3.57, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CCOC(=O)n1c(=O)n(Cc2ccccc2Cl)c2ccccc21
InChIKey: XRVOXERKGYMRCE-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 330.77, ALogP 3.51, HBA 5, HBD 0, PSA 53.23, QED 0.74
Compound (SMILES): Cc1ccc(C)c(-n2cc(CNC(C)Cn3cncn3)c(-c3ccccc3)n2)c1
InChIKey: MEMKNMSANHWTDT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
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 OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 386.5, ALogP 3.93, HBA 6, HBD 1, PSA 60.56, QED 0.52
Compound (SMILES): Clc1nss/c1=N\c1ccc(Br)cc1
InChIKey: LJAVWPXZZIDCAS-FLIBITNWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.63, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): CN(C)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: KCLIHUJTBJQERL-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 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.36, ALogP 3.12, HBA 4, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): CC(=NNC(=S)N1CCCCC1)c1cccc(C)n1
InChIKey: PVHGAKSBSCSRFX-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 276.41, ALogP 2.47, HBA 3, HBD 1, PSA 40.52, QED 0.51
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: DJQGERRJKDXQOC-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 2. (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 378.46, ALogP 4.28, HBA 7, HBD 0, PSA 65.97, QED 0.45
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1N=Cc1ccc([N+](=O)[O-])cc1
InChIKey: RRRIUZTYKDNUQH-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.34, ALogP 4.48, HBA 4, HBD 1, PSA 75.73, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(C(O)C(CO)N=C(S)Nc2ccccc2)cc1
InChIKey: VQSUIPTYQCTINU-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  24800 nM (pChEMBL 4.605999946594238)
Descriptors: MW 347.4, ALogP 2.39, HBA 5, HBD 4, PSA 107.99, QED 0.21
Compound (SMILES): COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: AFZZOKNCQSGICP-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.57, ALogP 1.61, HBA 6, HBD 2, PSA 114.04, QED 0.54
Compound (SMILES): OC(CNC1Cc2ccccc2C1)c1ccccc1
InChIKey: QRBNXCVFVJSBMW-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) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  177.83 nM (pChEMBL 6.75)
Descriptors: MW 253.34, ALogP 2.48, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): Cc1nn(-c2nccs2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: KSDTZAWGXZOFIW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 340.25, ALogP 3.69, HBA 5, HBD 0, PSA 47.78, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(c3nc(O)cc(-c4ccccc4C)n3)CC2)c1
InChIKey: KYXCMUNPUKTMEP-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  94.19 nM (pChEMBL 7.026000022888184)
Descriptors: MW 376.46, ALogP 3.49, HBA 6, HBD 1, PSA 61.72, QED 0.75
Compound (SMILES): Fc1ccc(OCCn2cc(C(=S)N3CCCCC3)c3ccccc32)cc1
InChIKey: URJMTZFKXDYQBB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 382.5, ALogP 5.02, HBA 3, HBD 0, PSA 17.4, QED 0.58
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl
InChIKey: QDXGAJIGONMOCL-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2357]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIKey: IOHOARZRIYTCHM-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 329.38, ALogP 2.54, HBA 5, HBD 1, PSA 81.06, QED 0.8
Compound (SMILES): Cc1nnc(SCC(=O)NCCC2=CCCCC2)nc1O
InChIKey: KKCOMSGKOHYASA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 308.41, ALogP 1.98, HBA 6, HBD 2, PSA 88, QED 0.62
Compound (SMILES): Cc1n(Cc2ccccc2)c2ccc(Cl)cc2[n+]1C.[I-]
InChIKey: KGTAWQKKTRXMAP-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 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 271.77, ALogP 3.48, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: KWQSUGMGNQXAJP-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.63, ALogP 3.01, HBA 6, HBD 1, PSA 88.18, QED 0.42
Compound (SMILES): O=C1c2cccc(NCCCNCCO)c2C(=O)c2cccc(NCCCNCCO)c21
InChIKey: ZDFMCUHFIYMYTO-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 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 440.54, ALogP 1.23, HBA 8, HBD 6, PSA 122.72, QED 0.21
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)NC1CCCc2c1cnn2-c1ccccc1F
InChIKey: ZRBMIWLPPDCMKU-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 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 449.92, ALogP 4.87, HBA 5, HBD 1, PSA 64.74, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCCN2CCCC2=O)c2ccccc23)cc1C
InChIKey: DKBOXBUPTMSTAX-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  2850 nM (pChEMBL 5.545000076293945)
Descriptors: MW 478.58, ALogP 3.15, HBA 8, HBD 1, PSA 109.56, QED 0.41
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C
InChIKey: CYNLZIBKERMMOA-AWQFTUOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.44, ALogP 2.53, HBA 6, HBD 2, PSA 80.54, QED 0.36
Compound (SMILES): CC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O
InChIKey: MPHNWPSFKPHSCJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Binding affinity to PDK2 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 403.45, ALogP 2, HBA 6, HBD 1, PSA 75.02, QED 0.76
Compound (SMILES): NC1(C(Cl)(Cl)Cl)Oc2cc(Cl)c(Cl)cc2O1
InChIKey: MSOSOCIMUQHREW-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 323.39, ALogP 3.75, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): CC(C)CC(=NNC(=O)c1ccncc1)c1cc(Cl)ccc1O
InChIKey: RKYOOFYXWKNEDT-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 = 3187 nM (pChEMBL 5.5)
Descriptors: MW 331.8, ALogP 3.62, HBA 4, HBD 2, PSA 74.58, QED 0.65
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccccc1F
InChIKey: ACJURUXZALIFAS-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 = 5799.33 nM (pChEMBL 5.239999771118164)
Descriptors: MW 302.33, ALogP 2.84, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1
InChIKey: ZOEJHQRVPUSZPO-KJNPKWKPSA-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 7938 nM (pChEMBL 5.099999904632568)
Descriptors: MW 937.17, ALogP -1.38, HBA 21, HBD 6, PSA 329.37, QED 0.02
Compound (SMILES): O=c1[nH]c(SCCc2ccccc2)nc2c1CCC2
InChIKey: HPKSJRQGNKXSTN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of Matrix Metalloprotease-13 (MMP-13). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1931, AID570, AID734, AID735, AID769] Panel member name: MMP-13 [IC50 Assay]
Measurement: IC50 > 39840 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.37, ALogP 2.59, HBA 3, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): CCCCC(=O)Nc1cc(OCC)c(NC(=O)c2ccccc2[N+](=O)[O-])cc1OCC
InChIKey: VGKIEZXDAPUADN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.47, ALogP 4.77, HBA 6, HBD 2, PSA 119.8, QED 0.39
Compound (SMILES): O=C(C1CCCCN1Cc1cccc(Cl)c1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: KLDKTKSMXWACNX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 477.39, ALogP 4.6, HBA 5, HBD 0, PSA 69.93, QED 0.47
Compound (SMILES): Cc1oc2c(c1C(=O)NCc1ccccn1)C(=O)c1ccccc1C2=O
InChIKey: CADVOFJDKPAHRA-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: GFP-RecA MOA-DTT Measured in Biochemical System Using Plate Reader - 2047-05_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223]
Measurement: AC50 = 9918 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 2.69, HBA 5, HBD 1, PSA 89.27, QED 0.62
Compound (SMILES): COc1cc(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc(OC)c1OC
InChIKey: BULUOONIXRLQTL-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.41, ALogP 2.52, HBA 7, HBD 0, PSA 77.27, QED 0.8
Compound (SMILES): O=C1C=CC2(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)[C@H](Sc2ccccc2O)C1
InChIKey: MVOSDBCIDUUTEH-UBFVSLLYSA-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 = 4163 nM (pChEMBL 5.380000114440918)
Descriptors: MW 430.52, ALogP 5.61, HBA 5, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(C(F)(F)F)c1
InChIKey: ROHBTCZGZVBWBB-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 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 295.29, ALogP 4.07, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CSC(=Nc1ccccc1)N=C(SCc1ccccc1)N(C)C.I
InChIKey: GLYBAERSCQCHDX-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  4057 nM (pChEMBL 5.392000198364258)
Descriptors: MW 343.52, ALogP 4.89, HBA 3, HBD 0, PSA 27.96, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nnc(O)c3ccccc23)cc1
InChIKey: PVXUYPLWMVPQAL-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 16170 nM (pChEMBL 4.789999961853027)
Descriptors: MW 293.33, ALogP 2.7, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): CC(=O)Nc1cc(O)c2cccnc2n1
InChIKey: RKGNGARJXDQUCK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  38700 nM (pChEMBL 4.4120001792907715)
Descriptors: MW 203.2, ALogP 1.29, HBA 4, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): O=c1c2ccc(F)cc2sn1Cc1ccccc1
InChIKey: MNOZTMKEXPKBFS-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 259.31, ALogP 3.25, HBA 3, HBD 0, PSA 22, QED 0.69
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1[S+](C)[O-]
InChIKey: GFZRDXSZLLWNGS-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.27, ALogP 1.2, HBA 3, HBD 1, PSA 69.59, QED 0.79
Compound (SMILES): O=C(O)c1ccc(C=c2sc(=CC(=O)c3ccco3)[nH]c2=O)cc1
InChIKey: GCMGGIOYKZYJRJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 341.34, ALogP 1.22, HBA 5, HBD 2, PSA 100.37, QED 0.7
Compound (SMILES): Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccccc1
InChIKey: DUBNONWWMOUVDR-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 317.35, ALogP 2.55, HBA 5, HBD 0, PSA 56.89, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2-c2nnn[nH]2)cc1
InChIKey: UKNVSIZIZUFCOJ-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 = 10920 nM (pChEMBL 4.960000038146973)
Descriptors: MW 329.75, ALogP 2.78, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): Cc1ccc(/N=C/c2cccc(O)c2O)c(C)c1
InChIKey: REONECMWKZYBTN-CXUHLZMHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.62
Compound (SMILES): S=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCOCC1
InChIKey: GPXCSBAHAMMVSR-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 366.49, ALogP 3.73, HBA 4, HBD 0, PSA 26.63, QED 0.64
Compound (SMILES): Fc1ccc2cnc(-c3ccccc3F)cc2c1
InChIKey: MLSXMYFKKPFNMG-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 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 241.24, ALogP 4.18, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2[N+](=O)[O-])cc1
InChIKey: RXMAWDAFFXYYHI-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7363 nM (pChEMBL 5.130000114440918)
Descriptors: MW 342.38, ALogP 3.86, HBA 4, HBD 1, PSA 89.31, QED 0.58
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccc(Cl)c(Cl)c1
InChIKey: YUGPGRJZHXNJSK-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 314.17, ALogP 4.5, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1)N1CCC2(CC1)OCCO2
InChIKey: PVZFZDHGELQGOZ-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 443.21, ALogP 3.53, HBA 5, HBD 1, PSA 69.26, QED 0.72
Compound (SMILES): c1ccc(-c2cc3c(ccc4nonc43)[nH]2)cc1
InChIKey: SQJCPBHXKBNEOP-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 235.25, ALogP 3.37, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)N(C1CC1)C1CCS(=O)(=O)C1
InChIKey: BHOKUKFMHJTCFU-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  80160 nM (pChEMBL 4.0960001945495605)
Descriptors: MW 393.51, ALogP 0.69, HBA 6, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): O=c1c(Oc2ccc(O)cc2)c(Cl)cnn1-c1ccc(F)cc1
InChIKey: WGBCOFYSMADXFB-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 332.72, ALogP 3.52, HBA 5, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1Nc1nnc(-c2ccncc2)s1
InChIKey: XKVVTHNIBOARFW-UHFFFAOYSA-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  4830 nM (pChEMBL 5.315999984741211)
Descriptors: MW 318.79, ALogP 4.01, HBA 6, HBD 1, PSA 59.93, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1nccs1
InChIKey: IVSBFRVZTXHJLR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.26, ALogP 2.09, HBA 4, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): CC(Oc1ccc(Cl)cc1)C(=O)/C=C/N(C)C
InChIKey: HYBSAHPNXCCSOM-CMDGGOBGSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 253.73, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): C=C(C)c1sc(-c2ccc(Cl)cc2)nc1C
InChIKey: XYCHWLCLYCVEFS-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 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 249.77, ALogP 4.81, HBA 2, HBD 0, PSA 12.89, QED 0.74
Compound (SMILES): Cc1cccn2c(O)c(C(=O)NCCCN3CC(C)CC(C)C3)c(=O)nc12
InChIKey: OAMUQVQCGHFEPM-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 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 372.47, ALogP 1.81, HBA 6, HBD 2, PSA 86.94, QED 0.78
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)C1CCN(C(=O)c2cccs2)CC1
InChIKey: VCCLNHIDFHMLFO-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 362.88, ALogP 4.2, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(=S)Nc1ccccc1
InChIKey: BNHOWVNWMKVGHF-DEDYPNTBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 379.45, ALogP 2.98, HBA 6, HBD 2, PSA 80.54, QED 0.31
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O
InChIKey: XCPCSWOWONNVAW-ASHZAFPQSA-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  4320 nM (pChEMBL 5.364999771118164)
Descriptors: MW 595.7, ALogP 4.25, HBA 7, HBD 4, PSA 141.7, QED 0.37
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCC1=O
InChIKey: FZLNFADQNCOJHI-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.38, ALogP 3.22, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: JJMZLVASVSISLC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM-p53TAD peptide from N-terminal 8x His-tagged human MDM2 (25 to 108 residues) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 264.28, ALogP 3.24, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccccc3)N(CC3CCCCCC3)C2=S)cc1
InChIKey: ULDPFQYFHJFBOQ-MYHQZBQWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 64210 nM (pChEMBL 4.190000057220459)
Descriptors: MW 726.07, ALogP 6.76, HBA 5, HBD 3, PSA 65.45, QED 0.13
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: GPDZDGRYESPHKI-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 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 370.47, ALogP 3.55, HBA 6, HBD 0, PSA 51.54, QED 0.6
Compound (SMILES): O=C(O)CCCCCNC(=O)c1ccncc1
InChIKey: UOGTXKFLPZVENC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.27, ALogP 1.46, HBA 3, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCC(C(N)=O)CC1
InChIKey: GHPBGDKQKVFAOU-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.51, ALogP 1.03, HBA 5, HBD 2, PSA 101.73, QED 0.65
Compound (SMILES): CS(=O)(=O)c1nc([N+](=O)[O-])nn1CCCc1ccccc1
InChIKey: MOIKHYXSJHNKQJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10710 nM (pChEMBL 4.96999979019165)
Descriptors: MW 310.33, ALogP 1.22, HBA 7, HBD 0, PSA 107.99, QED 0.59
Compound (SMILES): CC(=NNC(=S)Nc1cccc(C)c1)c1ccccn1
InChIKey: ANJKHGQGRYJRCY-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  8539 nM (pChEMBL 5.068999767303467)
Descriptors: MW 284.39, ALogP 3.1, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): C1CCN(c2nc3nonc3nc2N2CCCC2)C1
InChIKey: ALTGVGMNSKQVFQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.3, ALogP 1.21, HBA 7, HBD 0, PSA 71.18, QED 0.8
Compound (SMILES): CC1(C)CC2(CCO1)OC(=O)CC2C(=O)NCCc1ccccc1
InChIKey: PZWMTOWLOGJACX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.41, ALogP 2.24, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CN(C)C(CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccco1
InChIKey: GWZXJYKYGBWOPM-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  53.3 nM (pChEMBL 7.2729997634887695)
Descriptors: MW 326.32, ALogP 3.33, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): O=C(c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1O[C@@H]2C=C[C@H]1C2
InChIKey: BQCCRLZFPAUVAT-WCQYABFASA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 446.4, ALogP 2.39, HBA 8, HBD 1, PSA 161.99, QED 0.4
Compound (SMILES): COC1=C(Br)C(=O)c2nc(C)ccc2C1=O
InChIKey: XEGBXQGPUKNRNM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 282.09, ALogP 2.02, HBA 4, HBD 0, PSA 56.26, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIKey: OBDWBAUKBRIENL-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 543.69, ALogP 4.61, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): COc1cc(C#Cc2ccc3cc(CCCO)oc(=O)c3c2)cc(OC)c1
InChIKey: LFNLHHDSPPMHLQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 364.4, ALogP 3.13, HBA 5, HBD 1, PSA 68.9, QED 0.7
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccccc3O)c2)c1
InChIKey: XEQOKLYLCIZARJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 425.47, ALogP 2.58, HBA 5, HBD 4, PSA 124.6, QED 0.47
Compound (SMILES): Cc1nc(N)nc(N)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: GYEJYLAGVWRSIM-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 245.24, ALogP 1.52, HBA 6, HBD 2, PSA 120.96, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIKey: ZGGJUOVYQBZEIE-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant full length human TrkB transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.46, ALogP 4.39, HBA 5, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): O=C(NCCCc1ccccc1)c1c(O)nc2sccn2c1=O
InChIKey: POFLFRFRZIPPPG-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 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 329.38, ALogP 1.82, HBA 6, HBD 2, PSA 83.7, QED 0.7
Compound (SMILES): OCc1ccccc1/N=c1\ssnc1Cl
InChIKey: CEBUEZODNIPSKX-LUAWRHEFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.75, ALogP 2.58, HBA 5, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): COc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCCCn2ccnc2)cc1OC
InChIKey: QIQCCDDCTIXATK-NBVRZTHBSA-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 440.53, ALogP 2.94, HBA 7, HBD 2, PSA 94.48, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)C=CS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ONVBDYWGWKUWMH-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 = 8542 nM (pChEMBL 5.070000171661377)
Descriptors: MW 336.43, ALogP 3.02, HBA 4, HBD 0, PSA 68.28, QED 0.86
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: ZRYTVCOCYWEADB-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID434981, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.66, ALogP 5.36, HBA 3, HBD 3, PSA 62.39, QED 0.29