lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccccc1
InChIKey: PAJPDHPEMJKHGD-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase-1 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 374.29
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(Cl)cc1
InChIKey: CTRAPHGWOBWVNW-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase-1 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.74
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(Cl)c(Cl)c1
InChIKey: LISJXDSGLWWOAV-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase-1 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 443.18
Compound (SMILES): CC1CCC(C(C)C)C(OCC(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)N5CCCC5C(N)=O)cc4)CC3)CC2)C1
InChIKey: ULVLGXQAAXYZAX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 measured every 2 mins by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 622.9, ALogP 5.88, HBA 5, HBD 1, PSA 96.18, QED 0.33
Compound (SMILES): CC(C)c1ccc(OCC(=O)N2CCN(c3ccc(C(=O)N4CCCC4C(N)=O)cn3)CC2C)cc1
InChIKey: KNDZXIWRAPLXIX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 measured every 2 mins by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 493.61, ALogP 2.41, HBA 6, HBD 1, PSA 109.07, QED 0.63
Compound (SMILES): CC(O)C(NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)CCC(=O)c4ccccc4)CC3)CC2)nc1)C(N)=O
InChIKey: UNYDCPZBDQWQEG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 measured every 2 mins by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 591.75, ALogP 3.33, HBA 7, HBD 3, PSA 145.93, QED 0.3
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)NC(C(N)=O)C(C)O)cn4)CC3)CC2)cc1
InChIKey: QERGZKCOSZINMH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 by Michaelis-Menten equation analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 619.85, ALogP 4.67, HBA 6, HBD 3, PSA 128.86, QED 0.3
Compound (SMILES): CC(O)C(NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)CC2)nc1)C(N)=O
InChIKey: VWWKCCKKPVCFSR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 by Michaelis-Menten equation analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 625.81, ALogP 4.58, HBA 6, HBD 3, PSA 128.86, QED 0.27
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)NC(C(N)=O)C(C)O)cn4)CC3)CC2)c1
InChIKey: QKLWNZWMNLYMPC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 measured every 2 mins by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 577.77, ALogP 3.53, HBA 6, HBD 3, PSA 128.86, QED 0.37
Compound (SMILES): CC1CN(c2ccc(C(=O)N3CCCC3C(N)=O)cn2)CCC1C(=O)COc1cccc2ccccc12
InChIKey: UOVRUCQCDIYKSY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 measured every 2 mins by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 500.6, ALogP 3.44, HBA 6, HBD 1, PSA 105.83, QED 0.53
Compound (SMILES): COc1cc(-c2ccc3nc(NC(C)=O)sc3c2)cnc1N
InChIKey: FFIJKEOXPCFSSY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 314.37, ALogP 2.91, HBA 6, HBD 2, PSA 90.13, QED 0.78
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccc(N)nc3)cc2s1
InChIKey: WNYMKNYCLRXAIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 284.34, ALogP 2.9, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(N)c(C(F)(F)F)c3)cc2s1
InChIKey: WUEXEUOEWYMTKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.34, ALogP 3.92, HBA 5, HBD 2, PSA 80.9, QED 0.73
Compound (SMILES): CC(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: DQFGSJLFPXLINL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human A2780 cells assessed as reduction of AKT phosphorylation at Ser473 after 1 hr
Measurement: EC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 336.28, ALogP 2.35, HBA 6, HBD 2, PSA 98.2, QED 0.75
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: TVUPSIBSWDXJGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 335.29, ALogP 2.96, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): COC(=O)c1ccc2nc(NC(C)=O)sc2c1
InChIKey: SJYCCQFFJCNNSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta (unknown origin) using 1alpha-phosphotidylinositol by luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 250.28, ALogP 2.04, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccnc3)cc2s1
InChIKey: IRENWYOEYVTIRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 269.33, ALogP 3.32, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UHXLQEAPQSOPCF-JDTILAPWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62755
Assay: Transactivation of rat LXRbeta expressed in HEK293FT cells measured after 14 to 18 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 429.69, ALogP 6.21, HBA 2, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): Cc1cc(N)nc(CCCCCCCc2cc(C)cc(N)n2)c1
InChIKey: FSVLONGGRYPEKX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 312.46, ALogP 3.99, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
InChIKey: USONDHXIUNXLQT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 287.36, ALogP 2.28, HBA 5, HBD 2, PSA 83.39, QED 0.76
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCc3ccncc3)c2)c1
InChIKey: GSHNOGYRFZEDNR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 321.38, ALogP 3.53, HBA 5, HBD 1, PSA 70.26, QED 0.75
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1
InChIKey: PXVODVINMZHSGT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 327.43, ALogP 2.93, HBA 5, HBD 2, PSA 69.4, QED 0.85
Compound (SMILES): Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
InChIKey: DDZKIKXHCIUETL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.45, ALogP 4.02, HBA 4, HBD 2, PSA 60.17, QED 0.59
Compound (SMILES): Cc1cc(N)nc(COCc2cccc(CNCCc3cccc(F)c3)n2)c1
InChIKey: POLQSSNOIIBSPT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 380.47, ALogP 3.56, HBA 5, HBD 2, PSA 73.06, QED 0.56
Compound (SMILES): Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
InChIKey: IGLNPZZNPBQOMM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.44, ALogP 3.42, HBA 5, HBD 2, PSA 73.06, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: GNOITBWORAUPOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 468.15, ALogP 3.79, HBA 4, HBD 1, PSA 97.54, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1
InChIKey: BQSVPHSKZQDOGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 440.09, ALogP 3.75, HBA 4, HBD 1, PSA 97.54, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIKey: VQYXZRNYNPACLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.09, ALogP 3.75, HBA 4, HBD 1, PSA 97.54, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c(F)c1
InChIKey: LOAOSOPCDWHXJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 458.08, ALogP 3.89, HBA 4, HBD 1, PSA 97.54, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c(Cl)c1
InChIKey: OOXGTQNRDBHNEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.54, ALogP 4.4, HBA 4, HBD 1, PSA 97.54, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c(Br)c1
InChIKey: CZIZMPDUHHDWQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 518.99, ALogP 4.51, HBA 4, HBD 1, PSA 97.54, QED 0.36
Compound (SMILES): c1ccc(OCCCCn2ccnc2)cc1
InChIKey: ODRFKWKSNLBXIO-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 216.28, ALogP 2.74, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4cccc(-c5cccc(S(C)(=O)=O)c5)n4n3)cc2)CC1
InChIKey: XEFMGFQXNLZBQW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc2)CC1
InChIKey: HMUQEJJWSZHJAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 99.2 nM (pChEMBL 7)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): Cc1noc(C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)n1
InChIKey: YHEFHAAZUQQTLM-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 3.31, HBA 8, HBD 1, PSA 120.26, QED 0.66
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: JYBFTQONFCVPEW-FCLVOEFKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat N-type Cav2.2 channel expressed in HEK293 cells under depolarized condition by whole cell patch-clamp manual electrophysiology assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.49, ALogP 3.67, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): O=C(N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIKey: FJAOHSBTUVUJTC-SKBVVQJISA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 490.65, ALogP 6.81, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): CC(C)N[C@@H](CC(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: VFERXZCIWTVZIB-SEVLPDGMSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat N-type Cav2.2 channel expressed in HEK293 cells under depolarized condition by whole cell patch-clamp manual electrophysiology assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 503.63, ALogP 4.02, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): C[C@H](CN(C)Cc1ccccc1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)nc1
InChIKey: LPCZNZVTHJYCCU-CYBMUJFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC-1 expressed in baculovirus expression system using acetyl-Gly-Ala-Lys(acetyl)-AMC as substrate after 2 hrs by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.41, ALogP 3.4, HBA 6, HBD 1, PSA 84.15, QED 0.63
Compound (SMILES): CCN(CC)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)nc1
InChIKey: VOSBDRADKHZBAZ-SNVBAGLBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC-1 expressed in baculovirus expression system using acetyl-Gly-Ala-Lys(acetyl)-AMC as substrate after 2 hrs by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.36, ALogP 2.61, HBA 6, HBD 1, PSA 84.15, QED 0.81
Compound (SMILES): FC(F)(F)c1nc(-c2cnc(NCc3cccnc3)nc2)no1
InChIKey: ALZUIFJAXCAFHL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC-1 expressed in baculovirus expression system using acetyl-Gly-Ala-Lys(acetyl)-AMC as substrate after 2 hrs by fluorescence microplate reader analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 322.25, ALogP 2.55, HBA 7, HBD 1, PSA 89.62, QED 0.79
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC(C)=O
InChIKey: ORWGLTVVJUYBTM-OEAFFKCNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate assessed as D-glucose release from substrate preincubated for 15 mins measured after 60 mins
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 439.42, ALogP -1.49, HBA 10, HBD 5, PSA 171.85, QED 0.19
Compound (SMILES): O=C(N/N=C/c1ccccc1)Nc1ccncc1
InChIKey: AZVZKBWWICYDKQ-XNTDXEJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 82300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 240.27, ALogP 2.24, HBA 3, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccccc1O)Nc1ccncc1
InChIKey: UCDUYUHBSRPAQF-OQLLNIDSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 256.26, ALogP 1.94, HBA 4, HBD 3, PSA 86.61, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)Nc1ccncc1
InChIKey: KYHXKWDXJRGIMV-OVCLIPMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 272.26, ALogP 1.65, HBA 5, HBD 4, PSA 106.84, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2ccncc2)cc1
InChIKey: ZZYHSQUEYLZWSM-MHWRWJLKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 270.29, ALogP 2.25, HBA 4, HBD 2, PSA 75.61, QED 0.66
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2ccncc2)cc1OC
InChIKey: BUYKIHNWCJPNLT-LICLKQGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.32, ALogP 2.25, HBA 5, HBD 2, PSA 84.84, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)Nc2ccncc2)ccc1O
InChIKey: JOPUUEPBDBDCNF-CXUHLZMHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 286.29, ALogP 1.95, HBA 5, HBD 3, PSA 95.84, QED 0.59
Compound (SMILES): O=C(NN=C(c1ccccc1)c1ccccc1)Nc1ccncc1
InChIKey: GYGIBXHJGSWTKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 316.36, ALogP 3.66, HBA 3, HBD 2, PSA 66.38, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)Nc1ccncc1)c1ccc(O)cc1
InChIKey: KODLYXQOPZUKPJ-LICLKQGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 270.29, ALogP 2.33, HBA 4, HBD 3, PSA 86.61, QED 0.59
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2
InChIKey: ORJVQPIHKOARKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2R (unknown origin) expressed in HEK293 cells
Measurement: EC50 = 65.07 nM (pChEMBL 7.190000057220459)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1-3
InChIKey: SYKWSIUDXOQIDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from D2 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CN(C)CCc1cc(O)c(O)c2c1ccc1ccccc12
InChIKey: KDGLPBJRODNQHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from D2 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 281.36, ALogP 3.51, HBA 3, HBD 2, PSA 43.7, QED 0.57
Compound (SMILES): Cl.N[C@@H]1C[C@H]1CC(=O)O
InChIKey: TXHWYCAFUCZXHZ-RFKZQXLXSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD5
Assay: Inhibition of human GAT2 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 115.13, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-FQEVSTJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JPJZDOOCHAXOHX-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 453.47, ALogP 5.39, HBA 6, HBD 0, PSA 57.76, QED 0.42
Compound (SMILES): COc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: GSJRIJNVASEMGE-FQEVSTJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 455.44, ALogP 4.59, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1nc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JRESZLRLRZIQBU-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 454.46, ALogP 4.79, HBA 7, HBD 0, PSA 70.65, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCc1ccccc1
InChIKey: MLGPKWUKOQAAGI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 345.57, ALogP 6.78, HBA 1, HBD 1, PSA 29.1, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: FIQGQTITXPTKIY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 375.6, ALogP 6.79, HBA 2, HBD 1, PSA 38.33, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCc1ccccc1
InChIKey: IXODJGLAVBPVSW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.62, ALogP 7.56, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: ZMKZIKHBSPDWEF-KHPPLWFESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.64, ALogP 7.35, HBA 2, HBD 1, PSA 38.33, QED 0.21
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: YJWLCIANOBCQGW-HZJYTTRNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 expressed in CHO-K1 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 369.59, ALogP 7.12, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): Cc1cncc(Cc2ccc(-c3ccccc3)nc2)c1
InChIKey: FLLIVPRKOUZFTG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 260.34, ALogP 4.04, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): COc1ccc(C(=O)CNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc2ccccc2)cc1
InChIKey: QZSFWXXFHHBQTB-QFIPXVFZSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant GST-tagged SIRT1 using KI177 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 485.61, ALogP 3.4, HBA 6, HBD 3, PSA 105.76, QED 0.23
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc3ccccc3)c2c1
InChIKey: NAQYYLDGRRJWKO-VWLOTQADSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant GST-tagged SIRT1 using KI177 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 510.66, ALogP 4.24, HBA 5, HBD 4, PSA 104.48, QED 0.2
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)C(=O)NCC(=O)c1ccccc1
InChIKey: XYGZAKFJQKCMPT-DSITVLBTSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant GST-tagged SIRT1 using KI177 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 568.7, ALogP 2.35, HBA 7, HBD 4, PSA 137.07, QED 0.16
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)NO
InChIKey: BOTBTKMTPIXLNL-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.47, ALogP 2.51, HBA 5, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN2)cc1)NO
InChIKey: QOKZTCUJJXJNPS-QFIPXVFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-6-tagged full length HDAC6 (unknown origin) expressed in sf9 cells using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electrophoretic assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.56, ALogP 3.83, HBA 5, HBD 5, PSA 119.56, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1
InChIKey: OMNSMDKNUMOYAR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-6-tagged full length HDAC6 (unknown origin) expressed in sf9 cells using carboxyfluorescein (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence-based electrophoretic assay
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 462.57, ALogP 4.94, HBA 7, HBD 4, PSA 129.65, QED 0.22
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)CS
InChIKey: WWLIISZAGFGMDE-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 361.47, ALogP 2.6, HBA 5, HBD 3, PSA 84.23, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)[C@@H](C)S
InChIKey: IMIDYBQMXWFUIG-CQSZACIVSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.49, ALogP 2.98, HBA 5, HBD 3, PSA 84.23, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1
InChIKey: KPACBFJTZSMBKD-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate after 3 mins
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 533.59, ALogP 3.13, HBA 7, HBD 6, PSA 187.72, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1
InChIKey: CATVOBGLOJBTJR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate after 3 mins
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 503.56, ALogP 3.77, HBA 6, HBD 5, PSA 167.49, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: GCBXPOHPNDVIFD-HSZRJFAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 557.61, ALogP 3.97, HBA 8, HBD 5, PSA 176.76, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIKey: UVNHLBMANWDQRC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 527.58, ALogP 4.61, HBA 7, HBD 4, PSA 156.53, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1
InChIKey: GCOUBMRQKZVBLN-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 546.58, ALogP 3.3, HBA 8, HBD 6, PSA 192.55, QED 0.19
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1
InChIKey: VONRMZQOIJRIBX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 516.56, ALogP 3.94, HBA 7, HBD 5, PSA 172.32, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1
InChIKey: QOJVSMMGUMUYEI-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate after 3 mins
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 534.57, ALogP 2.94, HBA 7, HBD 5, PSA 180.94, QED 0.28
Compound (SMILES): COc1cc(C/C=C(/Cl)Cc2cc(O)cc(O)c2)c(OC)cc1Cl
InChIKey: MKTUZAYNCRKLDS-YIXHJXPBSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis
UniProt: A5Z1V5
Assay: Inhibition of Bacillus subtilis FtsZ GTPase activity assessed as production of inorganic phosphate measured up to 60 mins by malachite green-phosphomolybdate colorimetric assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 369.24, ALogP 4.68, HBA 4, HBD 2, PSA 58.92, QED 0.78
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccccc1C)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: OMUWDMDMIOJXQA-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 472.59, ALogP 5.57, HBA 5, HBD 0, PSA 40.8, QED 0.21
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ZYNBLLLKIIHRNZ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 493, ALogP 5.91, HBA 5, HBD 0, PSA 40.8, QED 0.19
Compound (SMILES): C[C@@H]1[C@@H]([C@@H](C)CCCc2cccc(O)c2)O[C@@]23C[C@@H]1OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C
InChIKey: XSJFPSCYMJFDNI-QGKMEOSMSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Displacement of [3H]PDBu from PKCtheta C1B domain (unknown origin)
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 562.7, ALogP 4.24, HBA 9, HBD 3, PSA 131.75, QED 0.44
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 925.5 nM (pChEMBL 6.03000020980835)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: DDRGILNOFBBNCL-JUNGZKGVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Non-competitive inhibition of rat intestine maltase using maltose as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 326.3, ALogP -1.13, HBA 8, HBD 6, PSA 147.68, QED 0.23
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3ncn(C)c3n2)cc1
InChIKey: HMPQQYCOBUJYSG-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)nc(C(C)(C)O)n3C)cc1
InChIKey: IPHNOCGBVIOIIF-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.55, ALogP 2.62, HBA 8, HBD 3, PSA 117.43, QED 0.54
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ncn3C)n2)cc1
InChIKey: VNORXAXGKIUEIT-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3ncn(CC)c3n2)cc1
InChIKey: RQSSERSPQAOXGS-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.49, ALogP 2.88, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ncn3CC)n2)cc1
InChIKey: WRTOVIRXJCSIDO-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.49, ALogP 2.88, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@H]3C)c3c(ncn3C)n2)cc1
InChIKey: VNORXAXGKIUEIT-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(ncn3C)n2)cc1
InChIKey: RUKPARYVYJUSPH-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 2.79, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCCOCC3)c3c(ncn3C)n2)cc1
InChIKey: OYGGKACTHFOZAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ccn3C)n2)cc1
InChIKey: JMWDTMSHFAJXAF-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 3, HBA 6, HBD 2, PSA 84.31, QED 0.71
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(ccn3C)n2)cc1
InChIKey: UQQNCUSOTQLDEE-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 3.39, HBA 6, HBD 2, PSA 84.31, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(cnn3C)n2)cc1
InChIKey: VTYVKKWVPPWPFR-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(cnn3C)n2)cc1
InChIKey: DFFHBQFOKXDZFK-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 2.79, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(n2)c(C)nn3C)cc1
InChIKey: UOSMQIZUJQHAMW-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 3.1, HBA 7, HBD 2, PSA 97.2, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3c(cnn3C)n2)cc1
InChIKey: MKLJKVWGDOVVKJ-GJZGRUSLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 5147 nM (pChEMBL 5.289999961853027)
Descriptors: MW 393.45, ALogP 2.15, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CC(C)(O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1CCO
InChIKey: FDDKQQRYIKXUCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of TAMRA-PIP3 from PI3Kalpha GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.44, ALogP -0.08, HBA 11, HBD 3, PSA 148.33, QED 0.53
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3nc(C(C)(C)O)n(CCO)c3n2)cc1
InChIKey: RNSKAEKUJPCTAD-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 483.57, ALogP 2.08, HBA 9, HBD 4, PSA 137.66, QED 0.4
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3nc(C(C)(C)O)n(C)c3n2)cc1
InChIKey: CLQHPLAUSBFUDC-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 453.55, ALogP 2.62, HBA 8, HBD 3, PSA 117.43, QED 0.54
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)N1CCC2(CCCC2)C1
InChIKey: OJVHRVLPSCDXSQ-CALCHBBNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.47, ALogP 2.84, HBA 3, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: RIYSYRWQPZAUDK-CAZKFNJPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.49, ALogP 3.19, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): C[C@H]1CC[C@@]2(c3cccc(O)c3)CCN(C)[C@@H]1C2
InChIKey: GYMNUWBSTONAJV-APHBMKBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 245.37, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.82