lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: LCXWTFPJLNYDHR-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 365.44, ALogP 2.38, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): Cc1ccc2c(c1C)-c1c(ccc(C)c1C)C(=O)C2=O
InChIKey: JTMGCXDRWXHOND-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 8673 nM (pChEMBL 5.059999942779541)
Descriptors: MW 264.32, ALogP 3.97, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NC4CCCC4)c(=N)n3C3CCCC3)c(=O)n2c1
InChIKey: DWDPGNXYRREXDD-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 405.5, ALogP 3.22, HBA 6, HBD 2, PSA 92.25, QED 0.66
Compound (SMILES): CC(N=C1C=C(O)c2cccnc2C1=O)C(O)c1ccccc1
InChIKey: LIMIJZWHZNGVBU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 5453 nM (pChEMBL 5.260000228881836)
Descriptors: MW 308.34, ALogP 2.74, HBA 5, HBD 2, PSA 82.78, QED 0.91
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-]
InChIKey: JVICFMRAVNKDOE-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 456.7, ALogP 6.8, HBA 2, HBD 0, PSA 9.49, QED 0.36
Compound (SMILES): Cc1ccc(-n2cc3c(-c4ccccc4)nnc(C)c3n2)cc1
InChIKey: TVORTTWECRYBQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 300.37, ALogP 4.1, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccccc1Cl
InChIKey: LULUFYSNKNUYNX-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  34950 nM (pChEMBL 4.456999778747559)
Descriptors: MW 279.72, ALogP 3.84, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: RTCICZVWOCFCPS-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 2. (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 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): CCOc1ccc2c(ccc(/C=C/c3cc(C)c4cccnc4c3O)[n+]2C)c1.[I-]
InChIKey: SKKWOFYFAZFNEG-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 371.46, ALogP 4.8, HBA 3, HBD 1, PSA 46.23, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)cc1Cl
InChIKey: NBFFOCQKEJRAPM-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 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 296.18, ALogP 4.36, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIKey: QRMVOOXMPPYYII-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 433.96, ALogP 3.15, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): O=C1C(Cl)=C(Oc2ccccc2)C(=O)c2ccccc21
InChIKey: QPTXRNYONDDBEL-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 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 284.7, ALogP 3.6, HBA 3, HBD 0, PSA 43.37, QED 0.85
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3nnc4cc(C)c5ccccc5n34)n2)cc1
InChIKey: KSBLOCODMPFZJK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 445.57, ALogP 5.35, HBA 7, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)cc2O)c1O
InChIKey: OTKYOGBGHUUFPC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 344.73, ALogP 3.12, HBA 7, HBD 4, PSA 139.78, QED 0.5
Compound (SMILES): N#C/C(=C/c1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1)c1cccc(F)c1
InChIKey: GHALRJAUTUAAQH-OCKHKDLRSA-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.83, ALogP 5.82, HBA 3, HBD 1, PSA 70.32, QED 0.41
Compound (SMILES): CC(C)NC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: LCXWTFPJLNYDHR-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 365.44, ALogP 2.38, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): Cc1ccc2c(c1C)-c1c(ccc(C)c1C)C(=O)C2=O
InChIKey: JTMGCXDRWXHOND-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 264.32, ALogP 3.97, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC(N=C1C=C(O)c2cccnc2C1=O)C(O)c1ccccc1
InChIKey: LIMIJZWHZNGVBU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 308.34, ALogP 2.74, HBA 5, HBD 2, PSA 82.78, QED 0.91
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-]
InChIKey: JVICFMRAVNKDOE-UHFFFAOYSA-M
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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 456.7, ALogP 6.8, HBA 2, HBD 0, PSA 9.49, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: RTCICZVWOCFCPS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2348]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 > 4030 nM (pChEMBL 5.394999980926514)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C1C(Cl)=C(Oc2ccccc2)C(=O)c2ccccc21
InChIKey: QPTXRNYONDDBEL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 284.7, ALogP 3.6, HBA 3, HBD 0, PSA 43.37, QED 0.85
Compound (SMILES): O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)cc2O)c1O
InChIKey: OTKYOGBGHUUFPC-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  22503 nM (pChEMBL 4.6479997634887695)
Descriptors: MW 344.73, ALogP 3.12, HBA 7, HBD 4, PSA 139.78, QED 0.5
Compound (SMILES): N#C/C(=C/c1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1)c1cccc(F)c1
InChIKey: GHALRJAUTUAAQH-OCKHKDLRSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2682, AID435027, AID449727, AID488884]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.83, ALogP 5.82, HBA 3, HBD 1, PSA 70.32, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-]
InChIKey: JVICFMRAVNKDOE-UHFFFAOYSA-M
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct 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 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 456.7, ALogP 6.8, HBA 2, HBD 0, PSA 9.49, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: RTCICZVWOCFCPS-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 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-]
InChIKey: JVICFMRAVNKDOE-UHFFFAOYSA-M
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  20560 nM (pChEMBL 4.686999797821045)
Descriptors: MW 456.7, ALogP 6.8, HBA 2, HBD 0, PSA 9.49, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: RTCICZVWOCFCPS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1632.75 nM (pChEMBL 5.789999961853027)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-]
InChIKey: JVICFMRAVNKDOE-UHFFFAOYSA-M
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  10805 nM (pChEMBL 4.966000080108643)
Descriptors: MW 456.7, ALogP 6.8, HBA 2, HBD 0, PSA 9.49, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: RTCICZVWOCFCPS-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID434981]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-]
InChIKey: JVICFMRAVNKDOE-UHFFFAOYSA-M
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 1. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 456.7, ALogP 6.8, HBA 2, HBD 0, PSA 9.49, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: RTCICZVWOCFCPS-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2359]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 42330 nM (pChEMBL 4.369999885559082)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  52760 nM (pChEMBL 4.2779998779296875)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-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 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  76450 nM (pChEMBL 4.117000102996826)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-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 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 75600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  15787 nM (pChEMBL 4.802000045776367)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  18615 nM (pChEMBL 4.730000019073486)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1O)c1ccccc1
InChIKey: QYXXKZAAMLEXCB-BVRXZJNESA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 491.35, ALogP 4.69, HBA 7, HBD 1, PSA 89.07, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-]
InChIKey: JVICFMRAVNKDOE-UHFFFAOYSA-M
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 12323 nM (pChEMBL 4.909999847412109)
Descriptors: MW 456.7, ALogP 6.8, HBA 2, HBD 0, PSA 9.49, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: AZNOXTCLTNOVQK-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 432.5, ALogP 4.45, HBA 6, HBD 1, PSA 77.52, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1O)c1ccccc1
InChIKey: QYXXKZAAMLEXCB-BVRXZJNESA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 491.35, ALogP 4.69, HBA 7, HBD 1, PSA 89.07, QED 0.31
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: AZNOXTCLTNOVQK-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 432.5, ALogP 4.45, HBA 6, HBD 1, PSA 77.52, QED 0.44
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: HJBBUUKAHQBIFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 345.41, ALogP 3.5, HBA 6, HBD 0, PSA 57.76, QED 0.56
Compound (SMILES): COc1cc(-c2cn(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: FXUVRGIMOZEIEE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-n2cc(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: VDAOVDQEEXFMSD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-c2cnn(Cc3ccccc3)c2)ccc1-n1cnc(C)c1
InChIKey: KRETZLLAXYHJGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 4.1, HBA 5, HBD 0, PSA 44.87, QED 0.55
Compound (SMILES): COc1cc(-c2noc(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: AQQPIZZKPFLSMZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2nnn(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: CNJGLTJWRVSZGS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 346.39, ALogP 2.89, HBA 7, HBD 0, PSA 70.65, QED 0.56
Compound (SMILES): COc1cc(-c2nnc(Cc3ccccc3)o2)ccc1-n1cnc(C)c1
InChIKey: HZONFCQWZKNULG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2n[nH]c(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: PNUXTMREMRZNCH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 345.41, ALogP 3.57, HBA 5, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3F)nn2)ccc1-n1cnc(C)c1
InChIKey: ZUOABHNIUBGGOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: XRVSCHWAESRICQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: CWYABCPEOPJNCY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SIFVEUGWQVWPGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 413.4, ALogP 4.51, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(OC(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: PKQNUNFWWNULFH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.4, ALogP 4.39, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SXPUHRRIRIQRTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 457.62, ALogP 6.09, HBA 6, HBD 0, PSA 57.76, QED 0.36
Compound (SMILES): COc1cc(-c2cn(Cc3cc(Br)cc(Br)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: VRZIEXXJAZACPZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 503.2, ALogP 5.02, HBA 6, HBD 0, PSA 57.76, QED 0.38
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: ULRYFJLRJZVHIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 481.4, ALogP 5.53, HBA 6, HBD 0, PSA 57.76, QED 0.35
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUBIMNIDAXOLTK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.51, ALogP 4.79, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc4cccnc34)nn2)ccc1-n1cnc(C)c1
InChIKey: KIAAQVKBEOGDRA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 396.45, ALogP 4.04, HBA 7, HBD 0, PSA 70.65, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-n4cccn4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: IEVDJYMEYPZHBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.47, ALogP 3.68, HBA 8, HBD 0, PSA 75.58, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-c4noc(C)n4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: NAJJRJKAIAFPPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(C)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: TWMANRHYWMZEIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(-c5ccncc5)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PFOFTRXJLZVWRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 490.53, ALogP 4.61, HBA 10, HBD 0, PSA 109.57, QED 0.32
Compound (SMILES): COc1cc(-c2cn(Cc3csc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: CRKLSQPBIFMXSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3ccc4ccsc4c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SQOACHMJUROJDQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43