lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc3c(c2)OCO3)C1
InChIKey: SXWJLTLRDSROPE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 379.46, ALogP 3.68, HBA 5, HBD 0, PSA 48, QED 0.72
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCc2ccc3c(c2)OCO3)C1
InChIKey: NSIYNGOBBBLDIU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 365.43, ALogP 3.64, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(OC)c(F)c2)C1
InChIKey: YRTHTJJYUWMXJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 383.46, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2cc(OC)c(OC)c(OC)c2)C1
InChIKey: VDZGMWCUWYYHKA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 425.53, ALogP 3.98, HBA 6, HBD 0, PSA 57.23, QED 0.57
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2c(C)cc(C)cc2C)C1
InChIKey: XHTVEHQJEMMOQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 377.53, ALogP 4.88, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccccn2)C1
InChIKey: PAYAQSDGYIQGSL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 336.44, ALogP 3.35, HBA 4, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccncc2)C1
InChIKey: WYXGHKGJTWRLPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.44, ALogP 3.35, HBA 4, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccsc2)C1
InChIKey: CPJMEEZDGWZNFW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 341.48, ALogP 4.01, HBA 4, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3ccccc3)CCN(Cc3ccc(OC)cc3)C2)cc1
InChIKey: JINAOYNJUTVWBQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 457.57, ALogP 5.15, HBA 5, HBD 0, PSA 48, QED 0.42
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccccc2OC)C1
InChIKey: KTLVXDVAJZRAME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.47, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2cccc(OC)c2)C1
InChIKey: PGZUAZYZPAOAOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.47, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCc2ccc(OC)cc2)C1
InChIKey: CVHNTWBMRZIAAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 351.45, ALogP 3.92, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCc2ccc(OC)cc2)C1
InChIKey: ZQHWFHCBXAHFCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 379.5, ALogP 4.35, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)O[C@@H](C)Cc2ccc(OC)cc2)C1
InChIKey: YQYNDEMZTZWYJH-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 379.5, ALogP 4.35, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccccc2C)C1
InChIKey: VGSSLDYPUXVRJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 349.47, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(F)cc2)C1
InChIKey: PBCNZXLLSIAHHR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.44, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): C#CCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: HHHVDWVNPMQYAK-SFYZADRCSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 256.26, ALogP -0.98, HBA 4, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)Nc1ccccc1)C(=O)O)C(=O)O
InChIKey: XNKGBYZPORNNFG-KOLCDFICSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 294.31, ALogP 0.91, HBA 4, HBD 4, PSA 129.72, QED 0.56
Compound (SMILES): CN(C)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: FIIQKOKSTDBCFV-RQJHMYQMSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 246.26, ALogP -0.64, HBA 4, HBD 3, PSA 120.93, QED 0.55
Compound (SMILES): CCN(CC)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: ZGOACODHVDVPFP-BDAKNGLRSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 274.32, ALogP 0.14, HBA 4, HBD 3, PSA 120.93, QED 0.55
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)N1CCCCC1)C(=O)O)C(=O)O
InChIKey: SQAQCKBLWJVQAX-ZJUUUORDSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 286.33, ALogP 0.28, HBA 4, HBD 3, PSA 120.93, QED 0.62
Compound (SMILES): CC(C)(C)ONC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: ZVLQXZKBRAEEDB-SFYZADRCSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.32, ALogP 0.12, HBA 5, HBD 4, PSA 138.95, QED 0.47
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NOCc1ccccc1)C(=O)O)C(=O)O
InChIKey: ZKSKFGAGRKUTPH-NEPJUHHUSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.33, ALogP 0.52, HBA 5, HBD 4, PSA 138.95, QED 0.46
Compound (SMILES): CN(O)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: YWTXUGAXXGHUOR-RITPCOANSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Binding affinity to rat GluA3-LBD (GluK3-S1S2)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 248.24, ALogP -0.88, HBA 5, HBD 4, PSA 141.16, QED 0.34
Compound (SMILES): CCCCCCCCNC(=O)/C(C#N)=C/c1cn(CC(O)CN(C)C)c2ccccc12
InChIKey: HRFWBDGUUMUKRE-HMMYKYKNSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dyn2 in human U2OS cells assessed as clathrin-mediated endocytosis of Tfn after 30 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 424.59, ALogP 3.95, HBA 5, HBD 2, PSA 81.29, QED 0.29
Compound (SMILES): CCCCCCCCNC(=O)/C(C#N)=C/c1c(C)n(CC(O)CN2CCCC2)c2ccccc12
InChIKey: DQHIJWOMMVYHCW-PTGBLXJZSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dyn2 in human U2OS cells assessed as clathrin-mediated endocytosis of Tfn after 30 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 464.65, ALogP 4.79, HBA 5, HBD 2, PSA 81.29, QED 0.25
Compound (SMILES): CCCCCCCCNCc1cn(CCCN(C)C)c2ccccc12
InChIKey: RDRFARHAZRCRNL-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dyn2 in human U2OS cells assessed as clathrin-mediated endocytosis of Tfn after 30 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 343.56, ALogP 5.04, HBA 3, HBD 1, PSA 20.2, QED 0.51
Compound (SMILES): CCCCCCCCCCNCc1cn(CCCN(C)C)c2ccccc12
InChIKey: ZXKCYZJGHXORKJ-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P39052
Assay: Inhibition of rat full length His6-tagged dyn2 using phosphatidylserine as substrate after 90 mins by malachite green GTPase assay in presence of GTP
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 371.61, ALogP 5.82, HBA 3, HBD 1, PSA 20.2, QED 0.4
Compound (SMILES): CCCCCCCCCCCCNCc1cn(CCCN(C)C)c2ccccc12
InChIKey: VNQPWAKHRCXOLL-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dyn2 in human U2OS cells assessed as clathrin-mediated endocytosis of Tfn after 30 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.67, ALogP 6.6, HBA 3, HBD 1, PSA 20.2, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCNCc1cn(CCCN(C)C)c2ccccc12
InChIKey: FHXHUSJGTRNFBL-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dyn2 in human U2OS cells assessed as clathrin-mediated endocytosis of Tfn after 30 mins
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 427.72, ALogP 7.38, HBA 3, HBD 1, PSA 20.2, QED 0.24
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1OC1CCNCC1
InChIKey: HUZCOELURBCGEQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human NMT1 after 10 to 20 mins by CPM fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 289.33, ALogP 2.74, HBA 5, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): CCOC(=O)c1sc2ccccc2c1OC1CCNCC1
InChIKey: SJGNCSDGZZSPDL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human NMT1 after 10 to 20 mins by CPM fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 3.21, HBA 5, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): O=C(OCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIKey: KYSZDGRYJADZAK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human NMT1 after 10 to 20 mins by CPM fluorescence assay
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 367.47, ALogP 4.39, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIKey: XKXVKNXNCCZXMQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human NMT1 after 10 to 20 mins by CPM fluorescence assay
Measurement: Ki = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 366.49, ALogP 3.96, HBA 4, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): COc1cccc(COC(=O)c2sc3ccccc3c2OC2CCNCC2)c1
InChIKey: GEVWCNOQZDSSIG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human NMT1 after 10 to 20 mins by CPM fluorescence assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 397.5, ALogP 4.4, HBA 6, HBD 1, PSA 56.79, QED 0.63
Compound (SMILES): COc1cccc(CNC(=O)c2sc3ccccc3c2OC2CCNCC2)c1
InChIKey: JIYBBXOIGKTWRF-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human NMT1 after 10 to 20 mins by CPM fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 396.51, ALogP 3.97, HBA 5, HBD 2, PSA 59.59, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnc4cnccn34)n2)cc1
InChIKey: BYMAMOGTZOVXFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.48, ALogP 3.63, HBA 8, HBD 3, PSA 123.12, QED 0.35
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIKey: BGXOHPVLYIEUCQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 449.52, ALogP 4.55, HBA 7, HBD 3, PSA 110.23, QED 0.33
Compound (SMILES): Cc1nc2ncccn2c1-c1ccnc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIKey: TVPQYBCDBDYFMM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.51, ALogP 3.94, HBA 8, HBD 3, PSA 123.12, QED 0.33
Compound (SMILES): Cc1nc2cnccn2c1-c1ccnc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIKey: DOCVYLOMPGSXQN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 450.51, ALogP 3.94, HBA 8, HBD 3, PSA 123.12, QED 0.33
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(NCCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIKey: XKNANQIHDVCTDG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 463.55, ALogP 4.59, HBA 7, HBD 3, PSA 110.23, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCNc2nccc(-c3cnc4ncccn34)n2)cc1
InChIKey: VSRZHFWTNNMUGO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 450.51, ALogP 3.68, HBA 8, HBD 3, PSA 123.12, QED 0.32
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(NCc2ccc(C(=O)Nc3cc(F)ccc3N)cc2)n1
InChIKey: KEDAOPOHNRSLMW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 467.51, ALogP 4.69, HBA 7, HBD 3, PSA 110.23, QED 0.31
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(NCc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)n1
InChIKey: QZUOMSDDYTXEPH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 467.51, ALogP 4.69, HBA 7, HBD 3, PSA 110.23, QED 0.31
Compound (SMILES): Cc1nc2ccc(Br)cn2c1-c1ccnc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIKey: CIHLGRCRUORIAF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 528.41, ALogP 5.31, HBA 7, HBD 3, PSA 110.23, QED 0.26
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: YPQLIUUIFIBXNV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 435.49, ALogP 4.24, HBA 7, HBD 3, PSA 110.23, QED 0.34
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnc4ncccn34)n2)cc1
InChIKey: NIIXCDBLHKNYDL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 436.48, ALogP 3.63, HBA 8, HBD 3, PSA 123.12, QED 0.35
Compound (SMILES): CCCOC(=O)C1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: PMNMMXASLCMZRP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 392.48, ALogP 3.44, HBA 5, HBD 0, PSA 58.97, QED 0.59
Compound (SMILES): CCOC(=O)C1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: HBFCBOSPBCTNOT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.45, ALogP 3.05, HBA 5, HBD 0, PSA 58.97, QED 0.61
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: CYNWXFDDCZREMK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 427.57, ALogP 5.8, HBA 4, HBD 2, PSA 67.48, QED 0.35
Compound (SMILES): Nc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1
InChIKey: ZGHTVVBYVVYAHB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.59, ALogP 5.85, HBA 4, HBD 2, PSA 67.48, QED 0.27
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(OC)cc4)ccc2c13
InChIKey: BNTOBHKNATVJRV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 414.53, ALogP 5.44, HBA 4, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(OC)cc4)ccc2c13
InChIKey: KAVJRUFVDNKWQL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 442.58, ALogP 6.22, HBA 4, HBD 1, PSA 50.69, QED 0.4
Compound (SMILES): O=C1N=C2C(=C1NCCCc1ccccc1)c1ccc(Sc3ccc(OO)cc3)c3cccc2c13
InChIKey: OHUMWVDIZFUPRC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 478.57, ALogP 6.12, HBA 5, HBD 2, PSA 70.92, QED 0.18
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Oc4ccc(C(C)C)cc4)ccc2c13
InChIKey: RRAOKGXYLVNIAW-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.52, ALogP 6.2, HBA 3, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Oc4ccc(C(C)C)cc4)ccc2c13
InChIKey: XWZAPHLZFDMUHL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 50.69, QED 0.37
Compound (SMILES): CC(C)c1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1
InChIKey: UQGNXYDWNJQPQF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 472.59, ALogP 7.03, HBA 3, HBD 1, PSA 50.69, QED 0.28
Compound (SMILES): CCCCCNC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: OBOMQVHVCNBULB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 391.54, ALogP 4.23, HBA 4, HBD 1, PSA 44.7, QED 0.75
Compound (SMILES): CC(C)NC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: CWXANDBCNUZYRJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.49, ALogP 3.45, HBA 4, HBD 1, PSA 44.7, QED 0.91
Compound (SMILES): O=C1N=C2C(=C1NCc1ccccc1)c1ccc(N3CCSCC3)c3cccc2c13
InChIKey: MMWKBXDPQOBTNO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.53, ALogP 4.24, HBA 4, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): O=C1N=C2C(=C1NCCCCCc1ccccc1)c1ccc(N3CCSCC3)c3cccc2c13
InChIKey: AOBCRGFVAZHASJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.64, ALogP 5.45, HBA 4, HBD 1, PSA 44.7, QED 0.45
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: VWXKRYCZXIHSPX-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.51, ALogP 3.84, HBA 4, HBD 1, PSA 44.7, QED 0.8
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: WIAHPNNINQUXBH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.57, ALogP 4.62, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): O=C1N=C2C(=C1NCCCc1ccccc1)c1ccc(N3CCSCC3)c3cccc2c13
InChIKey: UIMDYSCARYVYQT-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 439.58, ALogP 4.67, HBA 4, HBD 1, PSA 44.7, QED 0.57
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: SGWMAESMAPTEEP-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 399.52, ALogP 5.02, HBA 4, HBD 2, PSA 67.48, QED 0.45
Compound (SMILES): O=C(O)c1coc2ccc(Cl)cc2c1=O
InChIKey: ATDTYCFXRNCJHO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.6, ALogP 2.14, HBA 3, HBD 1, PSA 67.51, QED 0.81
Compound (SMILES): CCOC(=O)c1cc(=O)c2cc(Cl)ccc2o1
InChIKey: JKMIKRDROJBJMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 252.65, ALogP 2.62, HBA 4, HBD 0, PSA 56.51, QED 0.77
Compound (SMILES): CCOC(=O)c1coc2ccccc2c1=O
InChIKey: CFIKEPHTXCZYMW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 218.21, ALogP 1.97, HBA 4, HBD 0, PSA 56.51, QED 0.72
Compound (SMILES): O=c1c(CO)coc2ccccc12
InChIKey: CCUIZOSFSPCGLS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 176.17, ALogP 1.29, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CCCOC(=O)c1cc(=O)c2ccccc2o1
InChIKey: VKCCONQDMWKUOB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 232.24, ALogP 2.36, HBA 4, HBD 0, PSA 56.51, QED 0.76
Compound (SMILES): CCCOC(=O)c1coc2ccccc2c1=O
InChIKey: WICZKLSUSHVKEQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 232.24, ALogP 2.36, HBA 4, HBD 0, PSA 56.51, QED 0.76
Compound (SMILES): CN(C)c1cc[n+](C(C=C(C#N)C#N)C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIKey: KYTXECUUMFOJRX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 472.98, ALogP 5.04, HBA 5, HBD 0, PSA 75.01, QED 0.39
Compound (SMILES): CCOC(=O)/C(C#N)=C/C(C(=O)N1c2ccccc2Sc2ccc(Cl)cc21)[n+]1ccc(N(C)C)cc1
InChIKey: KDDWKTNTLVPEKK-OBGWFSINSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 520.03, ALogP 5.08, HBA 6, HBD 0, PSA 77.52, QED 0.2
Compound (SMILES): N#CC(C#N)=CC(C(=O)N1c2ccccc2Sc2ccccc21)[n+]1ccccc1
InChIKey: HOHBQNAWFCWUFJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 395.47, ALogP 4.32, HBA 4, HBD 0, PSA 71.77, QED 0.49
Compound (SMILES): CCOC(=O)/C(C#N)=C/C(C(=O)N1c2ccccc2Sc2ccccc21)[n+]1ccccc1
InChIKey: CXEDTQSCJALFCZ-FBMGVBCBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 14980 nM (pChEMBL 4.820000171661377)
Descriptors: MW 442.52, ALogP 4.36, HBA 5, HBD 0, PSA 74.28, QED 0.25
Compound (SMILES): Cc1ccc[n+](C(C=C(C#N)C#N)C(=O)N2c3ccccc3Sc3ccccc32)c1
InChIKey: JMQAGOWKJJHZCM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 10980 nM (pChEMBL 4.960000038146973)
Descriptors: MW 409.49, ALogP 4.63, HBA 4, HBD 0, PSA 71.77, QED 0.47
Compound (SMILES): CCOC(=O)/C(C#N)=C/C(C(=O)N1c2ccccc2Sc2ccccc21)[n+]1cccc(C)c1
InChIKey: FAVCRYDLGKLUGA-XDJHFCHBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 456.55, ALogP 4.67, HBA 5, HBD 0, PSA 74.28, QED 0.24
Compound (SMILES): COc1cc[n+](C(C=C(C#N)C#N)C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: WNFSEIBCHUWDCL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 10290 nM (pChEMBL 4.989999771118164)
Descriptors: MW 425.49, ALogP 4.33, HBA 5, HBD 0, PSA 81, QED 0.46
Compound (SMILES): CCOC(=O)/C(C#N)=C/C(C(=O)N1c2ccccc2Sc2ccccc21)[n+]1ccc(OC)cc1
InChIKey: UWFLKHATQNJOEL-FBMGVBCBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 13740 nM (pChEMBL 4.860000133514404)
Descriptors: MW 472.55, ALogP 4.37, HBA 6, HBD 0, PSA 83.51, QED 0.23
Compound (SMILES): Cc1cc(C)c[n+](C(C=C(C#N)C#N)C(=O)N2c3ccccc3Sc3ccccc32)c1
InChIKey: XHBWDRRIQAKKCL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.52, ALogP 4.94, HBA 4, HBD 0, PSA 71.77, QED 0.44
Compound (SMILES): CCOC(=O)/C(C#N)=C/C(C(=O)N1c2ccccc2Sc2ccccc21)[n+]1cc(C)cc(C)c1
InChIKey: PNACQZUJZSWXRE-XSFVSMFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase activity using dansyl-GCVLS-peptide
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 470.57, ALogP 4.97, HBA 5, HBD 0, PSA 74.28, QED 0.23
Compound (SMILES): Cc1ncn(-c2ccc(Oc3ncnc(N4C5CC6CC4CC(C5)N6C(=O)OC(C)(C)C)c3C)c(F)c2)n1
InChIKey: UAOJXKOJGNIAGM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 521.6, ALogP 4.72, HBA 9, HBD 0, PSA 98.5, QED 0.49
Compound (SMILES): Cc1ncccc1Oc1cc(N2C3CC4CC2CC(C3)N4C(=O)OC2(C)CC2)ncn1
InChIKey: FJNBZVDJJCYAQC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki > 8148 nM (pChEMBL 5.089000225067139)
Descriptors: MW 421.5, ALogP 3.85, HBA 7, HBD 0, PSA 80.68, QED 0.74
Compound (SMILES): Cc1ncccc1Oc1cc(N2C3CC4CC2CC(C3)N4C(=O)OC(C)(C)C)ncn1
InChIKey: XDURQOCJPFHYSI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki > 8148 nM (pChEMBL 5.089000225067139)
Descriptors: MW 423.52, ALogP 4.09, HBA 7, HBD 0, PSA 80.68, QED 0.74
Compound (SMILES): CCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: DOWXMMWWWTZBDA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 437.54, ALogP 4.26, HBA 7, HBD 0, PSA 80.68, QED 0.69
Compound (SMILES): CCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1
InChIKey: AZDUDBIUEWKFGT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 449.56, ALogP 4.41, HBA 7, HBD 0, PSA 80.68, QED 0.67
Compound (SMILES): CCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: CVVUJYYXNRTOHV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 451.57, ALogP 4.65, HBA 7, HBD 0, PSA 80.68, QED 0.67
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2(C)CC2)c1F
InChIKey: XSANSZWOJKRDEN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki > 7318 nM (pChEMBL 5.136000156402588)
Descriptors: MW 439.49, ALogP 3.98, HBA 7, HBD 0, PSA 80.68, QED 0.71
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC(C)(C)C)c1F
InChIKey: WUCDOWYHHGDYTF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 441.51, ALogP 4.23, HBA 7, HBD 0, PSA 80.68, QED 0.71
Compound (SMILES): COc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: YGXXZFLKCGZDIF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 1496 nM (pChEMBL 5.829999923706055)
Descriptors: MW 439.52, ALogP 3.71, HBA 8, HBD 0, PSA 89.91, QED 0.7
Compound (SMILES): COc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1
InChIKey: VGIOZQMDHCDIJC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 3123 nM (pChEMBL 5.5)
Descriptors: MW 451.53, ALogP 3.85, HBA 8, HBD 0, PSA 89.91, QED 0.68
Compound (SMILES): COc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: IUALNCAOZRGKHL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 453.54, ALogP 4.1, HBA 8, HBD 0, PSA 89.91, QED 0.68
Compound (SMILES): Cc1c(Oc2ccc(C#N)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: FCMFGXVWZDKFCO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 451.5, ALogP 4.32, HBA 7, HBD 0, PSA 91.58, QED 0.68
Compound (SMILES): Cc1c(Oc2ccc(C#N)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: QLFSWYDWDAUAJV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 465.53, ALogP 4.71, HBA 7, HBD 0, PSA 91.58, QED 0.65
Compound (SMILES): Cc1c(Oc2ccc(-n3ccnn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: QVBUMEULLREINA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 475.55, ALogP 3.89, HBA 9, HBD 0, PSA 98.5, QED 0.55
Compound (SMILES): Cc1c(Oc2ccc(-n3cnnn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: XJVIXQWGMYJCSJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 476.54, ALogP 3.28, HBA 10, HBD 0, PSA 111.39, QED 0.55
Compound (SMILES): Cc1c(Oc2ccc(-n3cnnn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1
InChIKey: UKKQBSXEAZYNQU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 488.55, ALogP 3.43, HBA 10, HBD 0, PSA 111.39, QED 0.53
Compound (SMILES): Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: PIBUAWQVXIVQAS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.61, ALogP 4.24, HBA 8, HBD 0, PSA 101.93, QED 0.59
Compound (SMILES): Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: NFRPMJYMEAPYRC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 504.58, ALogP 3.85, HBA 8, HBD 0, PSA 101.93, QED 0.61
Compound (SMILES): Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1
InChIKey: OZYVKCFYXTTYJW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 516.6, ALogP 3.99, HBA 8, HBD 0, PSA 101.93, QED 0.59
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC(C)C)c1C
InChIKey: ZBUTVWLKBMCCQB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 423.52, ALogP 4.01, HBA 7, HBD 0, PSA 80.68, QED 0.73
Compound (SMILES): CCOC(=O)N1C2CC3CC1CC(C2)N3c1ncnc(Oc2cccnc2C)c1C
InChIKey: DSWDQJAIWAALIA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 409.49, ALogP 3.62, HBA 7, HBD 0, PSA 80.68, QED 0.76
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2(C)CC2)c1C
InChIKey: XQSTTXTWTQUSBJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 435.53, ALogP 4.15, HBA 7, HBD 0, PSA 80.68, QED 0.71
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2CCC2)c1C
InChIKey: QXAYQFDXSWMLCM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.53, ALogP 4.15, HBA 7, HBD 0, PSA 80.68, QED 0.71
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC(C)(C)C)c1C
InChIKey: ZPMKGEHDHOXJKW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 437.54, ALogP 4.4, HBA 7, HBD 0, PSA 80.68, QED 0.7
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OCC(C)C)c1C
InChIKey: URQTXDVCVHDJGR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 437.54, ALogP 4.26, HBA 7, HBD 0, PSA 80.68, QED 0.69
Compound (SMILES): CC[C@@H](C)OC(=O)N1C2CC3CC1CC(C2)N3c1ncnc(Oc2cccnc2C)c1C
InChIKey: CLTOWTVAGYCVSY-RANJNGMFSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 437.54, ALogP 4.4, HBA 7, HBD 0, PSA 80.68, QED 0.69
Compound (SMILES): CC[C@H](C)OC(=O)N1C2CC3CC1CC(C2)N3c1ncnc(Oc2cccnc2C)c1C
InChIKey: CLTOWTVAGYCVSY-WMLOPIRWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 437.54, ALogP 4.4, HBA 7, HBD 0, PSA 80.68, QED 0.69
Compound (SMILES): Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2(C)CCC2)c1C
InChIKey: KRTBFYXJYSKEBY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 449.56, ALogP 4.54, HBA 7, HBD 0, PSA 80.68, QED 0.68
Compound (SMILES): O=C(O)Cc1cs/c(=N\C(=O)CS(=O)(=O)Cc2ccc3ccccc3c2)n1O
InChIKey: QNCNQHCDQMPPGD-HNENSFHCSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.47, ALogP 1.61, HBA 7, HBD 2, PSA 126.03, QED 0.58
Compound (SMILES): COc1ccccc1OCCNC[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: HIASEHRDTBGCHW-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cell membranes after 30 mins
Measurement: Ki = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): c1ccc(OCCNCC2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: ZCYQPTKLMLTYQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cell membranes after 30 mins
Measurement: Ki = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): c1ccc(OCCNC[C@H]2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: ZCYQPTKLMLTYQD-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cell membranes after 30 mins
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H](O)[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: RIGTWZAGERHMSK-SLRVYWAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 480.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.6
Compound (SMILES): CCCO[C@@H]1CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN2[C@H]1c1cc(F)cc(F)c1
InChIKey: FKGYIWCMEGSIMX-QKNCEOJESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 522.6, ALogP 5.83, HBA 7, HBD 0, PSA 61.11, QED 0.39
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC(C)CC3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: CJJVEBPDCNORIO-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.53, ALogP 5.95, HBA 6, HBD 0, PSA 51.88, QED 0.42
Compound (SMILES): COc1cc(/C=C2\CCCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: SIUDNGCUICYLLX-VULPMGHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: DQOYEQSNDJFFKT-PXLXIMEGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 428.54, ALogP 5.14, HBA 6, HBD 0, PSA 51.88, QED 0.58