lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccco1)c1cc(C(=O)C2CC2)c[nH]1
InChIKey: MYGRNVSPDPGELJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.28, ALogP 2.13, HBA 3, HBD 2, PSA 75.1, QED 0.81
Compound (SMILES): Cc1cc(-n2sc3ccccc3c2=O)c2ccccc2n1
InChIKey: GIOUOVATOLQRER-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 292.36, ALogP 3.91, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccc(F)cc2)n1
InChIKey: PFKDFQVBWZKVHO-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 327.32, ALogP 2.38, HBA 6, HBD 2, PSA 92.93, QED 0.77
Compound (SMILES): c1cc(-c2cc3cc4c(cc3cn2)OCO4)cs1
InChIKey: IFFTYEAWTGRYMF-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 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.3, ALogP 3.69, HBA 4, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: DUZHTCHWSWFWDM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 474.57, ALogP 1.9, HBA 8, HBD 1, PSA 84.11, QED 0.44
Compound (SMILES): CCCNC(=O)Cn1c(=O)/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)s/c1=C\C(=O)C(C)(C)C
InChIKey: OUOSMUMRWCABEA-OBUBVWICSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 497.57, ALogP 2.83, HBA 8, HBD 1, PSA 124.45, QED 0.38
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5ccccc5n34)n2)cc1
InChIKey: VTIQOPXBRQFVHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 461.57, ALogP 5.05, HBA 8, HBD 1, PSA 81.41, QED 0.36
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1N=Cc1ccccc1[N+](=O)[O-]
InChIKey: HKNXEPCUZAGUHS-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 298.34, ALogP 4.48, HBA 4, HBD 1, PSA 75.73, QED 0.51
Compound (SMILES): O=C1C=CC(=O)N1c1ccc2ccccc2c1
InChIKey: ISPTVBCAVIHHEF-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 223.23, ALogP 2.27, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): Cc1ccc(OCC(=O)c2c(O)oc3ccccc3c2=O)cc1C
InChIKey: NWORFBXBNPCXQU-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 324.33, ALogP 3.38, HBA 5, HBD 1, PSA 76.74, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1cnc(-c2cccnc2)nc1-c1ccccc1
InChIKey: VBJKNLBTWVPDMS-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.88, ALogP 4.69, HBA 5, HBD 0, PSA 72.81, QED 0.49
Compound (SMILES): Cc1ccccc1C1=C/C(=C(\SS/C(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2\C=C(c3ccccc3C)SS2)C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)SS1
InChIKey: USTZDWIBEMKHEZ-NXRKLTDKSA-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  16071 nM (pChEMBL 4.794000148773193)
Descriptors: MW 968.85, ALogP 13.59, HBA 12, HBD 2, PSA 127.2, QED 0.07
Compound (SMILES): CN1CCN(c2ccc(Cl)cc2NC(=O)CC2OC(=O)c3ccccc32)CC1
InChIKey: SQOJLHKDZPZDPL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 399.88, ALogP 3.33, HBA 5, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): CC(C)CC(c1nnnn1C(C)C)N1CCN(c2ccccc2)CC1
InChIKey: MTVVHDQIPCZQRQ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.49, ALogP 3.16, HBA 6, HBD 0, PSA 50.08, QED 0.81
Compound (SMILES): CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCC(=O)O)c12)OC(C)(C)CC3
InChIKey: RUNONZQVXQXFGB-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 12070 nM (pChEMBL 4.920000076293945)
Descriptors: MW 417.46, ALogP 2.82, HBA 6, HBD 2, PSA 115.07, QED 0.5
Compound (SMILES): Cc1c(NC(=O)c2ccc(NC(=O)C3CC3)cc2)cccc1C(=O)O
InChIKey: GNLZCRVNRJUDNM-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 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 338.36, ALogP 3.29, HBA 3, HBD 3, PSA 95.5, QED 0.78
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2c(s1)CCCC2
InChIKey: BAUQELIGAWYSBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 406.53, ALogP 2.9, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1cccc(N2[C@@H](CC(=O)O)c3ccc(/C=C/C(=O)O)cc3S2(=O)=O)c1
InChIKey: RAOPIDVNRBRWMO-BVBGJJFLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 403.41, ALogP 2.52, HBA 5, HBD 2, PSA 121.21, QED 0.71
Compound (SMILES): CCc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: KDWWOCYEHRRCLT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 253.31, ALogP 2.74, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CN(C)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: NSHFHKAMHZBLGC-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 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 270.36, ALogP 3.12, HBA 4, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: MNHYKLARNCUUNN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.5, ALogP 5.76, HBA 6, HBD 0, PSA 43.6, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccc(F)cc3)CC(=O)N12
InChIKey: JVVVRLZIQOZMJB-CHRXXPTBSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn7) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 > 83283 nM (pChEMBL 4.078999996185303)
Descriptors: MW 470.54, ALogP 4.61, HBA 3, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(F)c1F
InChIKey: XRHYCKXUOOZLNR-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 402.4, ALogP 4.69, HBA 6, HBD 0, PSA 56.74, QED 0.35
Compound (SMILES): Cc1c(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)oc2ccccc12
InChIKey: VEZLITRWVQHJDJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  5520 nM (pChEMBL 5.257999897003174)
Descriptors: MW 351.4, ALogP 3.95, HBA 4, HBD 0, PSA 59.75, QED 0.65
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: IAYUENCYMAJAKI-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  8350 nM (pChEMBL 5.078000068664551)
Descriptors: MW 385.38, ALogP 2.09, HBA 7, HBD 1, PSA 103.17, QED 0.62
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1ccccc1F)c1ccnn1-c1ccccc1
InChIKey: DYZOAIFMPFBAFE-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.45, ALogP 4, HBA 5, HBD 1, PSA 64.74, QED 0.56
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)c(C)c1
InChIKey: OABOHMUFTWQVJV-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 477.63, ALogP 3.84, HBA 4, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): C[C@@H](OC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1)c1ccccc1
InChIKey: VAOWDMDYJLNRPW-OAHLLOKOSA-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  80900 nM (pChEMBL 4.0920000076293945)
Descriptors: MW 375.43, ALogP 3.53, HBA 4, HBD 1, PSA 75.29, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: BUXBCVVQDAUDEQ-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 500.39, ALogP 2.51, HBA 9, HBD 0, PSA 81.19, QED 0.43
Compound (SMILES): COc1ccc(Oc2c(-c3cccs3)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: XIKLKKFOIJDYRH-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.46, ALogP 5.07, HBA 6, HBD 0, PSA 53.35, QED 0.48
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NC(C)(C)C)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1
InChIKey: XHFBRCQDGZTWFH-FOPUFVODSA-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  7480 nM (pChEMBL 5.125999927520752)
Descriptors: MW 592.78, ALogP 4.53, HBA 5, HBD 2, PSA 103.97, QED 0.49
Compound (SMILES): Cc1ccc(OC(=O)N2CCOCC2)cc1
InChIKey: XNHCGFLXFHEXBN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 221.26, ALogP 1.83, HBA 3, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)/C=C/c2ccccc2)n1
InChIKey: QCEVZBMHBROHTG-CMDGGOBGSA-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 335.37, ALogP 2.64, HBA 6, HBD 2, PSA 92.93, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)c(C)c1
InChIKey: RXEUQVIZDOZRGU-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 303.75, ALogP 3.91, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)ccc2C(=O)O)cc1
InChIKey: CWWPKGOGUNTZCX-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 285.3, ALogP 2.95, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(F)cc1
InChIKey: XNQGGNMXUSXFNJ-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 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 335.27, ALogP 3.01, HBA 7, HBD 0, PSA 108.28, QED 0.54
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1Cl)Nc1ccccc1
InChIKey: SCGRNQVEDWXYOS-VULFUBBASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.88, ALogP 4.87, HBA 5, HBD 2, PSA 92.93, QED 0.31
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2Cc2ccco2)cc1
InChIKey: OZKFYJDWITWUCN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 421.48, ALogP 4.28, HBA 8, HBD 2, PSA 101.38, QED 0.26
Compound (SMILES): C(=Cc1c[nH]c2ccccc12)c1nccc2ccccc12
InChIKey: GXWLLYOLXFYXAT-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 screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67588 nM (pChEMBL 4.170000076293945)
Descriptors: MW 270.34, ALogP 4.89, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)c1C
InChIKey: UXBOBJVZVNIPOO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.57, ALogP 2.2, HBA 7, HBD 1, PSA 74.88, QED 0.48
Compound (SMILES): O=C(C(=Cc1ccccc1)CN1CCCCC1)c1ccccc1
InChIKey: UBMWIWOZOGGSGI-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  3728 nM (pChEMBL 5.428999900817871)
Descriptors: MW 305.42, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCC2
InChIKey: IZNUTHLWDUEHJW-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.84, ALogP 4.32, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: LSSTYGOZQHUAFZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.53, ALogP 2.86, HBA 6, HBD 1, PSA 61.99, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21
InChIKey: FOEVREDQDHWIBE-BLIXFSHQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.35, ALogP 5.17, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): NC1=NC[C@@H](CC2CCCCC2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SLUMMLFVNUPJEW-QGZVFWFLSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.43, ALogP 5.24, HBA 3, HBD 1, PSA 41.62, QED 0.66
Compound (SMILES): CC1=C(C#N)C(Nc2ccc(Cl)cn2)(C(F)(F)F)C(=O)N1
InChIKey: BMUWLHZLNFHEBV-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 316.67, ALogP 2.38, HBA 4, HBD 2, PSA 77.81, QED 0.88
Compound (SMILES): COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OC
InChIKey: RJFMUYZWDLSYSX-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to SOS1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 309.37, ALogP 3.82, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N(C)C)oc(=O)c2C#N)CC1
InChIKey: XTSLQSFKTWINHK-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.3, ALogP -0.28, HBA 7, HBD 0, PSA 76.61, QED 0.73
Compound (SMILES): CC(C)(C)[C@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1
InChIKey: GVBMGEKRPSHUTC-SFEPMYJMSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 681.83, ALogP 5.04, HBA 7, HBD 4, PSA 143.06, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c(Cl)c1
InChIKey: LRPQIRYFGMSNHK-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 384.86, ALogP 4.3, HBA 4, HBD 1, PSA 60.33, QED 0.64
Compound (SMILES): Cc1sc2ncnc(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)c2c1C
InChIKey: VDTGYRUIQQDQTL-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 444.63, ALogP 4.12, HBA 6, HBD 0, PSA 66.4, QED 0.61
Compound (SMILES): CC(C)(C)C1CCC(OC(=O)C[N+]2(C)CCCC2)CC1.[I-]
InChIKey: TUMQSCCWAGUDTQ-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 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 282.45, ALogP 3.37, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CCN(CC)C(=S)c1ccc(O)c(OC)c1
InChIKey: PHZWCFWNUOZRND-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 239.34, ALogP 2.42, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): CC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: QQDLJFDTROVUDP-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 179.22, ALogP 2.04, HBA 2, HBD 1, PSA 49.93, QED 0.71
Compound (SMILES): O=C1NC(=O)N2CCSC2(Cc2ccccc2)N1
InChIKey: XSJIJLNGXJAIKK-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 263.32, ALogP 1.36, HBA 3, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CCCOc1ccc(C(=S)NCc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: MWLWHGJTIWEBES-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 = 71700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 371.4, ALogP 5.1, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): CN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc2nc(O)oc2c1
InChIKey: PGVWKSZYDORGHW-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 395.82, ALogP 2.45, HBA 6, HBD 2, PSA 112.74, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(C)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=NC1c1ccc(O)c(OC)c1
InChIKey: SJHZSFLBEFCELY-YBFXNURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.51, ALogP 2.53, HBA 10, HBD 1, PSA 133.26, QED 0.32
Compound (SMILES): COc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)C(C)C)cc1
InChIKey: SYHSIWZZBAKLRD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 509.67, ALogP 4.12, HBA 5, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)CCC(=O)N2C
InChIKey: ZMQXLAPSJVDSRK-UHFFFAOYSA-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  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.65, ALogP 3.43, HBA 8, HBD 2, PSA 102.93, QED 0.48
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: MGYBYJXAXUBTQF-FOBVWLSUSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 2818 nM (pChEMBL 5.550000190734863)
Descriptors: MW 594.52, ALogP -1.39, HBA 15, HBD 9, PSA 249.2, QED 0.15
Compound (SMILES): C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\CC[C@]2(C)O
InChIKey: WMGWWFHPPNGBBT-ACXOONDBSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  1872 nM (pChEMBL 5.728000164031982)
Descriptors: MW 376.49, ALogP 4.01, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): N#C/C(=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1)c1cccc(F)c1
InChIKey: GDDOOULEUYKKGV-NDENLUEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.38, ALogP 5.17, HBA 3, HBD 1, PSA 70.32, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(=Cc1ccc(N(C)C)cc1)c1cc(-c3ccccc3)[n+](C)n12.O=S(=O)([O-])C(F)(F)F
InChIKey: JEZUKWCZEZNHEA-UHFFFAOYSA-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  4560 nM (pChEMBL 5.341000080108643)
Descriptors: MW 408.53, ALogP 4.21, HBA 3, HBD 0, PSA 20.76, QED 0.42
Compound (SMILES): COc1ccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: BKWXIXSXQQXRJB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.47, ALogP 1.7, HBA 5, HBD 2, PSA 104.97, QED 0.83
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2ccccc2)CC1
InChIKey: YXQKXDYQKXTSSQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.48, ALogP 2.92, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC[C@](C)(C(=O)Nc1ccc(Br)cc1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: LANIOLKWADAENN-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.34, ALogP 4.89, HBA 4, HBD 1, PSA 75.44, QED 0.55
Compound (SMILES): CN(C)CC1CC/C(=C\c2ccc(O)cc2)C1=O.Cl
InChIKey: AZIMXESZBBJFSR-NBYYMMLRSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12860 nM (pChEMBL 4.889999866485596)
Descriptors: MW 245.32, ALogP 2.32, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): NC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(N)cc1
InChIKey: MLPFXNYUEFUPOL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.29, ALogP 1.89, HBA 5, HBD 3, PSA 124.28, QED 0.44
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1/N=c1\ssnc1Cl
InChIKey: ATRSCOBWBQTDNF-LUAWRHEFSA-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 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 303.75, ALogP 3.01, HBA 7, HBD 0, PSA 77.62, QED 0.5
Compound (SMILES): CCN1CCN(c2ncnc3scc(-c4ccc(C)cc4)c23)CC1
InChIKey: FVQSLGOIPCCJHC-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  1498.72 nM (pChEMBL 5.823999881744385)
Descriptors: MW 338.48, ALogP 3.81, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: YPWCXXFHARYVQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 436.52, ALogP 1.31, HBA 8, HBD 2, PSA 104.72, QED 0.59
Compound (SMILES): COc1cc(NCCCn2cnc3c(OCc4ccccc4)ncnc32)cc(OC)c1OC
InChIKey: VFOOATMHNYCTBB-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 449.51, ALogP 3.93, HBA 9, HBD 1, PSA 92.55, QED 0.34
Compound (SMILES): COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)N2CCCCC2)cc1
InChIKey: VVWJBEYLLMPLAH-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  5773.15 nM (pChEMBL 5.238999843597412)
Descriptors: MW 507.66, ALogP 4.76, HBA 5, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)c1ccccc1
InChIKey: ICTNNJSWTVCTGZ-GFCCVEGCSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 368.82, ALogP 3.81, HBA 3, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): O=C(O)c1ccccc1NC(=O)c1ccccc1C(=O)O
InChIKey: HZSXOMSYRGNSJA-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 285.25, ALogP 2.34, HBA 3, HBD 3, PSA 103.7, QED 0.8
Compound (SMILES): Cl.O=C(Cn1cnc2ccccc21)c1ccc(O)c(O)c1
InChIKey: NVSJAUWKENRIHM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 2, PSA 75.35, QED 0.56
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1N=Cc1ccc(N(C)C)cc1
InChIKey: JICLFSVEWIEWCK-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 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 296.41, ALogP 4.64, HBA 3, HBD 1, PSA 35.83, QED 0.83
Compound (SMILES): CC1(C)C[C@@H](O)CC2(C1)C[C@]1(C)CC(O)[C@H]2C(C)(C)C1
InChIKey: OYKKAFUDCTVRPS-PZRQUZJSSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.45, ALogP 3.75, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1
InChIKey: CKQWOBMVIXJPHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 309.2, ALogP 4.36, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1ccc(NC(N)=O)cc1
InChIKey: RRMPSZSSURGUGD-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 402.36, ALogP 2.28, HBA 7, HBD 3, PSA 162.89, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCCCCNc1ccn(C2OC(COP(=O)(O)OCC3OC(n4cc(F)c(=O)[nH]c4=O)CC3O)C(O)C2O)c(=O)n1
InChIKey: WDHQBQJQPYACSM-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 803.86, ALogP 4.01, HBA 15, HBD 6, PSA 236.69, QED 0.06
Compound (SMILES): CCCCCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIKey: BFQOMASDHSHRAN-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 polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  19200 nM (pChEMBL 4.7170000076293945)
Descriptors: MW 417.46, ALogP 2.56, HBA 6, HBD 4, PSA 158.07, QED 0.4
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIKey: RUIKVMLLRHZPHJ-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  2160 nM (pChEMBL 5.665999889373779)
Descriptors: MW 398.42, ALogP 3.03, HBA 7, HBD 0, PSA 98.98, QED 0.31
Compound (SMILES): Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)c1
InChIKey: NZUAOVNQGWISMA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 449.58, ALogP 3.22, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: SEEXAGYACMBIMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 406.56, ALogP 4.09, HBA 5, HBD 0, PSA 49.33, QED 0.64