lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/O)nc1
InChIKey: HIVJQEUXSPSCHJ-FPYGCLRLSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1721 nM (pChEMBL 5.760000228881836)
Descriptors: MW 167.12, ALogP 0.8, HBA 5, HBD 1, PSA 88.62, QED 0.31
Compound (SMILES): O=C1NC(=S)N/C1=C/C=C/c1ccc([N+](=O)[O-])o1
InChIKey: UTNYCDPTEDGYFX-WMWQKROPSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 7053 nM (pChEMBL 5.150000095367432)
Descriptors: MW 265.25, ALogP 1.09, HBA 5, HBD 2, PSA 97.41, QED 0.37
Compound (SMILES): Cc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: PFFFQLTXGFWLEI-YBFXNURJSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 320.35, ALogP 4.21, HBA 5, HBD 1, PSA 80.42, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(N/N=C/c3ccc(O)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: PPSIRBXGBCWYRP-ZVHZXABRSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.47, ALogP 4.43, HBA 11, HBD 4, PSA 159.72, QED 0.16
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1
InChIKey: UINPAUBASYFNSN-UXBLZVDNSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 480.91, ALogP 4.46, HBA 6, HBD 1, PSA 108.93, QED 0.32
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: KPMZLVRVUGLGHM-YBFXNURJSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 336.35, ALogP 3.91, HBA 6, HBD 1, PSA 89.65, QED 0.43
Compound (SMILES): C[C@]12CC=C3[C@@H](CCC4=CC(=O)CCN43)C1CC[C@@H]2O.C[C@]12CCC3=C(CCC4=CC(=O)CCN43)C1CC[C@@H]2O
InChIKey: URTJOBIYXCJJFV-PQKDLMHASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition against 5 alpha R-2 in human prostate homogenate relative to finasteride
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 546.75
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1.Cc1cccc(C/C=C/c2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: AOLPNACEJPNORF-IOBCGFDPSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 768.95
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1cccc(O)c1OCc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C\c1cccc(O)c1OCc1ccccc1
InChIKey: GNYUGWDRGSSJCS-WNSZSEITSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 772.89
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1OCc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C\c1ccccc1OCc1ccccc1
InChIKey: RVMYVCIQVVJYCF-CIJWONOUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 740.9
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1cccc(OCc2ccccc2)c1.O=C(O)/C=C/c1ccccc1C/C=C\c1cccc(OCc2ccccc2)c1
InChIKey: BMKBEFZPRCHQJC-LTZCYPJDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 740.9
Compound (SMILES): Cc1cccc(/C=C/Cc2cccc(/C=C/C(=O)O)c2)c1OCc1ccccc1.Cc1cccc(C/C=C/c2cccc(/C=C/C(=O)O)c2)c1OCc1ccccc1
InChIKey: WJZJBPZRGCDCGN-ZNEPBPJASA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 768.95
Compound (SMILES): Cc1cccc(/C=C/Cc2ccc(/C=C/C(=O)O)cc2)c1OCc1ccccc1.Cc1cccc(C/C=C\c2ccc(/C=C/C(=O)O)cc2)c1OCc1ccccc1
InChIKey: CYUULCHVRDXJNY-QUYBWWKWSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 768.95
Compound (SMILES): Cc1cccc(/C=C\Cc2ccccc2C(=O)O)c1OCc1ccccc1.Cc1cccc(C/C=C/c2ccccc2C(=O)O)c1OCc1ccccc1
InChIKey: GDRCZUONPXRXLK-BWLWATFISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 716.87
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2CC(=O)O)c1OCc1ccccc1.Cc1cccc(C/C=C/c2ccccc2CC(=O)O)c1OCc1ccccc1
InChIKey: DGUMRMKDMAGVGH-OYYIHLRQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 744.93
Compound (SMILES): CC(=O)c1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1.CC(=O)c1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)O)c1
InChIKey: OKLMYCGTRWAQPB-FEMGOWDTSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 824.97
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1Oc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C\c1ccccc1Oc1ccccc1
InChIKey: POXDWTVLEBPXOH-QAGYWZPNSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 712.84
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1cccc(CO)c1OCc1c(Cl)cccc1Cl.O=C(O)/C=C/c1ccccc1C/C=C/c1cccc(CO)c1OCc1c(Cl)cccc1Cl
InChIKey: LGDRIDBTCHVHOS-ZDRZEBDISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 938.73
Compound (SMILES): C[C@]12CC=C3[C@@H](CCC4=CC(=O)CCN43)C1CCC2=O.C[C@]12CCC3=C(CCC4=CC(=O)CCN43)C1CCC2=O
InChIKey: XYYYIKGTCDHCLS-OYNKKDFWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition against 5 alpha R-2 in human prostate homogenate relative to finasteride
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 542.72
Compound (SMILES): C[C@]12CC=C3C4=C(CCC3[C@@H]1CCC2=O)NCCC4=O.C[C@]12CCC3=C(CCC4=C3C(=O)CCN4)[C@@H]1CCC2=O
InChIKey: DJEYGWAYDUMQDJ-ZYYYDXMESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition against 5 alpha R-2 in human prostate homogenate relative to finasteride
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 542.72
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C/c1ccccc1
InChIKey: QRLAGHDTOFFHIC-UMYPGWKJSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 528.65
Compound (SMILES): COc1ccc(/C=C/Cc2ccccc2/C=C/C(=O)O)cc1.COc1ccc(C/C=C/c2ccccc2/C=C/C(=O)O)cc1
InChIKey: CVGVDWJQBSBUCV-YLGBWCEESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 588.7
Compound (SMILES): COc1cc(/C=C\Cc2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1.COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1
InChIKey: XQGPFUQABWAMAT-PSDOXWGBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 800.95
Compound (SMILES): Fc1ccc([C@@H]2C[C@@H](N3CCNCC3)c3ccccc32)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: YXZACEDAXBJXNU-LVNOANEXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of [3H]norepinephrine uptake in rat brain synaptosomes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 296.39, ALogP 3.31, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: CDCWQTUTYGUWQU-BIFQGRHQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of [3H]norepinephrine uptake in rat brain synaptosomes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.51, ALogP 3.18, HBA 3, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): Fc1ccc([C@H]2C[C@H](N3CCNCC3)c3ccccc32)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: YXZACEDAXBJXNU-TZTLEYIASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of [3H]norepinephrine uptake in rat brain synaptosomes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 296.39, ALogP 3.31, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: CDCWQTUTYGUWQU-CFHJNSESSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of [3H]norepinephrine uptake in rat brain synaptosomes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.51, ALogP 3.18, HBA 3, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): O.O=C1NCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccccc32)CC1
InChIKey: FZOYCYIDVSJNOK-RFPXDPOKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of [3H]norepinephrine uptake in rat brain synaptosomes
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.52, ALogP 3.05, HBA 3, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: PGXQNHGXDFCMOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.28, ALogP 1.49, HBA 6, HBD 2, PSA 98.3, QED 0.54
Compound (SMILES): Cn1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21
InChIKey: RUQMPILTACLXOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 264.29, ALogP 2.09, HBA 5, HBD 2, PSA 85.41, QED 0.55
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc4c(c3)OCO4)c12
InChIKey: ZPULZIKXLVCVFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 255.24, ALogP 1.33, HBA 6, HBD 2, PSA 98.94, QED 0.68
Compound (SMILES): Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: HTPSIFNKXNIAJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 188.21, ALogP -0.97, HBA 4, HBD 1, PSA 82.16, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cn(Cc2ccccc2)ccc1=O
InChIKey: WIIFYOJVUKTZDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 264.31, ALogP 0.54, HBA 4, HBD 1, PSA 82.16, QED 0.88
Compound (SMILES): NC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: KPMVFWOPKVMJQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 231.23, ALogP -2.02, HBA 5, HBD 2, PSA 125.25, QED 0.62
Compound (SMILES): CNc1ccc2ncc(-c3cccc(O)c3)n2n1
InChIKey: MUGLVLYHLQNKGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2176 nM (pChEMBL 5.659999847412109)
Descriptors: MW 240.27, ALogP 2.14, HBA 5, HBD 2, PSA 62.45, QED 0.72
Compound (SMILES): CNc1ccc2ncc(-c3ccc(F)cc3)n2n1
InChIKey: ZVPZLFAIHCCXLL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 242.26, ALogP 2.58, HBA 4, HBD 1, PSA 42.22, QED 0.75
Compound (SMILES): c1cnn2c(-c3ccncc3)cnc2c1
InChIKey: JVTKTZKSPATBCI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 196.21, ALogP 1.79, HBA 4, HBD 0, PSA 43.08, QED 0.6
Compound (SMILES): Cn1nc(-c2cc3ccccc3s2)c2c(N)ncnc21
InChIKey: XWPGTERWQLQPCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 281.34, ALogP 2.83, HBA 6, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cn(-c2ncnc3[nH]cnc23)ccc1=O
InChIKey: IQLVJIAYLAHSSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 292.28, ALogP -0.85, HBA 7, HBD 2, PSA 136.62, QED 0.63
Compound (SMILES): Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: SXEBHIMOUHBBOS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 219.67, ALogP 3.71, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): Oc1ccc(CNc2ccc3cn[nH]c3c2)cc1O
InChIKey: FOCLURCEJLBSGE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human insulin receptor-mediated Poly Glu4Tyr phosphorylation by ELISA
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 255.28, ALogP 2.59, HBA 4, HBD 4, PSA 81.17, QED 0.54
Compound (SMILES): Oc1ccc(CNc2ccc3ccccc3c2)cc1O
InChIKey: QYMHAOZLKJHVDJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human insulin receptor-mediated Poly Glu4Tyr phosphorylation by ELISA
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 265.31, ALogP 3.86, HBA 3, HBD 3, PSA 52.49, QED 0.63
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 autophosphorylation in human RS4-11 cells after 2 hrs by electrochemiluminescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 586.65, ALogP 5.4, HBA 7, HBD 2, PSA 97.96, QED 0.29
Compound (SMILES): O=c1[nH]nnc2sc3c(c12)CCCC3
InChIKey: GTRWBCRNNYLZNQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 207.26, ALogP 1.26, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): Cn1nnc2sc3c(c2c1=O)CCCC3
InChIKey: JRNMITOICVFZHK-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 221.28, ALogP 1.27, HBA 5, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: UCZDWGAJSOUHOU-VDBPWWIZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 3169.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: GIERJJUTMQKESL-FNYKLVHGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 3195.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: OESKCQJAFLKHSG-VVJSOMROSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 3192.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: PJBCUNIGGAMWTP-OXSJKENTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 3352.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HJFOMTDKZAWMJR-JVALEFNKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 3337.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHNWHWJZPUOQLN-BVWYRSKVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 3364.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MUAPJZYWQHLSFA-BVWYRSKVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 3364.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CYTYAEZCLCIRKN-YWPGNOIDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3432.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: TWIAHGFQEUYKDD-OEUJWTPRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 3391.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: FYABWHBBMJAKQV-OEUJWTPRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3391.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCCNC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc3cnc[nH]3)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HRDPLYOPIWSCTQ-UEFIEWDWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3418.73
Compound (SMILES): Fc1cccc(Nc2ncnc3[nH]ncc23)c1
InChIKey: MOPUQFYNNVMCTC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 229.22, ALogP 2.24, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): Brc1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIKey: UNDUUEIHNHSVGI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 290.12, ALogP 2.86, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)c2)cc1
InChIKey: VOJWGGTZIBFRLD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 721.72, ALogP 8.09, HBA 8, HBD 3, PSA 165.53, QED 0.07
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(SC(F)(F)F)cc4)cc3)c2)cc1
InChIKey: JJANBXHKBYNLKS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 745.68, ALogP 8.04, HBA 9, HBD 3, PSA 165.53, QED 0.05
Compound (SMILES): CCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: VIIXHWYAUWYXPH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 673.67, ALogP 6.99, HBA 8, HBD 3, PSA 165.53, QED 0.08
Compound (SMILES): CCCCCCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: BPNMNVUNRAEHAO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 729.78, ALogP 8.55, HBA 8, HBD 3, PSA 165.53, QED 0.04
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2)cc1
InChIKey: QUVOOCNJFMYRIG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP (1 to 341 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate by UV spectroscopy
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 645.62, ALogP 6.42, HBA 8, HBD 3, PSA 165.53, QED 0.09
Compound (SMILES): Oc1ccc(CNc2ccc3c(c2)OCO3)cc1O
InChIKey: BCVLSWPQBVRFSW-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human insulin receptor-mediated Poly Glu4Tyr phosphorylation by ELISA
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 259.26, ALogP 2.44, HBA 5, HBD 3, PSA 70.95, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc21
InChIKey: OVLNPOAZKHQAAD-BBMPLOMVSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcine kidney calpain 2
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 614.71, ALogP 2.55, HBA 10, HBD 4, PSA 183.22, QED 0.12
Compound (SMILES): CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)nc(OC)nc21
InChIKey: MBPXUEHDROHPFW-ANYOKISRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte calpain 1
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 582.66, ALogP 1.73, HBA 11, HBD 4, PSA 192.45, QED 0.15
Compound (SMILES): COc1nc(N)c2ncn(CCCNC(=O)C(=O)C(Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)c2n1
InChIKey: LMZPTXHQVRKQEC-BBMPLOMVSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcine kidney calpain 2
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 644.73, ALogP 2.56, HBA 11, HBD 4, PSA 192.45, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCn1ccc(N)nc1=O
InChIKey: GMVNISWUDAZZOM-BBMPLOMVSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcine kidney calpain 2
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 590.68, ALogP 1.97, HBA 9, HBD 4, PSA 174.51, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1
InChIKey: PODDGZAZCICMEW-CPRJBALCSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcine kidney calpain 2
Measurement: Ki = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 579.74, ALogP 2.38, HBA 7, HBD 3, PSA 120.08, QED 0.22
Compound (SMILES): Nc1ncnc2[nH]nc(Nc3ccc(F)cc3)c12
InChIKey: UQPMANVRZYYQMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWQ3
Assay: Inhibition of BRSK2 in the presence of 50uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 244.23, ALogP 1.82, HBA 5, HBD 3, PSA 92.51, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2ccco2)cc1
InChIKey: CWRZECMEZICAFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by spectrophotometry
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 250.28, ALogP 1.91, HBA 4, HBD 0, PSA 64.35, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2ccoc2)cc1
InChIKey: ULFFSZMVURLRPK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 production by enzyme immunoassay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 250.28, ALogP 1.91, HBA 4, HBD 0, PSA 64.35, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccn2)cc1
InChIKey: PCRZBBOIGHSIEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by spectrophotometry
Measurement: IC50 = 89600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 233.29, ALogP 2.15, HBA 3, HBD 0, PSA 47.03, QED 0.8
Compound (SMILES): Cc1occ2c1C(=O)c1c(O)ccc(O)c1C2
InChIKey: TZUYDLKHNQUNKS-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Inhibition of recombinant HuR RRM1/RRM2 domain assessed as protein dimerization with TMR-labeled A/U-rich element of TNFalpha by confocal fluctuation spectroscopy
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 230.22, ALogP 2.13, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c2[nH]c2cccc(Br)c21
InChIKey: IYKWFKKDLTZONH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human GST fused Pim2 expressed in Escherichia coli after 30 mins
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 313.15, ALogP 4.38, HBA 1, HBD 2, PSA 48.65, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cccc2)cc1
InChIKey: NIVLUABJSRHBFE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by spectrophotometry
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 221.28, ALogP 1.88, HBA 3, HBD 0, PSA 39.07, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-n2ccc3ccccc32)cc1
InChIKey: XRGCFRFZQVGLLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by spectrophotometry
Measurement: IC50 = 78700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 271.34, ALogP 3.03, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): CC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: YPHDIMUXXABSSO-YTTGMZPUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 617.77, ALogP 4.64, HBA 7, HBD 6, PSA 147.99, QED 0.12
Compound (SMILES): Cc1cc(O)cc2cc3c(c(O)c12)C(=O)CCC3O
InChIKey: LIETVYHJBSLSSW-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to recombinant full length HuR assessed as protein dimerization with TMR-labeled A/U-rich element of IL-2 by confocal fluctuation spectroscopy
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 258.27, ALogP 2.57, HBA 4, HBD 3, PSA 77.76, QED 0.68
Compound (SMILES): CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)CC[C@@H]1C
InChIKey: CIZANEHLUXUQLN-ITWDEHAESA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 mediated cell growth in human WiDr cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 720.99, ALogP 5.27, HBA 10, HBD 4, PSA 152.53, QED 0.1
Compound (SMILES): CCN(CC)C(=S)SC(C)C(=O)c1cc(Br)ccc1O
InChIKey: HVRHCSIDVDSPOZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 8369 nM (pChEMBL 5.079999923706055)
Descriptors: MW 376.34, ALogP 4.09, HBA 4, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): CN1CCCN=C1/C=C/c1cccc(O)c1
InChIKey: VRYKTHBAWRESFI-VOTSOKGWSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 216.28, ALogP 2.14, HBA 3, HBD 1, PSA 35.83, QED 0.82
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c3cccc(Br)c3[nH]c12
InChIKey: CMILZUZLXJQSGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human GST fused Pim3 expressed in Escherichia coli after 30 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 313.15, ALogP 4.38, HBA 1, HBD 2, PSA 48.65, QED 0.5
Compound (SMILES): CCc1cccc2c1[nH]c1c2ccc2c(C=O)c[nH]c21
InChIKey: ZRRGYYZOLYHGAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human GST fused Pim3 expressed in Escherichia coli after 30 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 262.31, ALogP 4.18, HBA 1, HBD 2, PSA 48.65, QED 0.52
Compound (SMILES): O=C1CC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIKey: IDLAOWFFKWRNHB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of UCHL3 in human H1299 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 283.93, ALogP 4.07, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIKey: PWGWYCCXYVMVCW-BYVXVEJPSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of human recombinant SPT2 activity in LCB2 transfected human HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 659.82, ALogP 5.88, HBA 7, HBD 5, PSA 187.53, QED 0.06
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccccc3)c12
InChIKey: JPWZTNIDHIJKIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Nc1ccccc1C(=O)c1ccccc1
InChIKey: MAOBFOXLCJIFLV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.24, ALogP 2.5, HBA 2, HBD 1, PSA 43.09, QED 0.59
Compound (SMILES): Cc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: OXCDRCGLQPSXNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 225.25, ALogP 1.91, HBA 4, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): Cc1cccc(-c2n[nH]c3ncnc(N)c23)c1
InChIKey: YWFCZWIMKXLKJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 225.25, ALogP 1.91, HBA 4, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): Cc1ccccc1-c1n[nH]c2ncnc(N)c12
InChIKey: CPMNKRVPHIWHLU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 225.25, ALogP 1.91, HBA 4, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): Cc1cccc(-c2n[nH]c3ncnc(N)c23)c1C
InChIKey: AOJDXERKDPWWFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 239.28, ALogP 2.22, HBA 4, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): O=c1c(/C=C/c2ccccc2)coc2ccccc12
InChIKey: OJOZCFQKBIPBPF-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 248.28, ALogP 3.96, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: VYNJSODGNQMZTE-UVCKEGSZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 2888.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: CKLUZIMAKNEDFT-RNJLPBLTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 3044.73