lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Heliothis virescens
UniProt: O18473
Assay: Binding affinity to Heliothis virescens (tobacco budworm) EcR
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Choristoneura fumiferana
UniProt: O76202
Assay: Binding affinity to Choristoneura fumiferana EcR
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: Ki = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human full length N-terminal GST-tagged Aurora B (1 to 344 end residues)/His-tagged INCENP (803 to 918 end residues) expressed in baculovirus expression system using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): CCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-]
InChIKey: ATIFZYVEKOECGG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): CCOc1ccc2nnc3c(I)cnn3c2c1
InChIKey: AJHVCISLVJORHI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 340.12, ALogP 2.28, HBA 5, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): CCOc1ccc2n[n+]([O-])c3c(I)cnn3c2c1
InChIKey: WCCZXUPINLWQPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): CCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-]
InChIKey: ATIFZYVEKOECGG-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-3-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): CCOc1ccc2nnc3c(I)cnn3c2c1
InChIKey: AJHVCISLVJORHI-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-3-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 340.12, ALogP 2.28, HBA 5, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): CCOc1ccc2n[n+]([O-])c3c(I)cnn3c2c1
InChIKey: WCCZXUPINLWQPL-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-3-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): CCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-]
InChIKey: ATIFZYVEKOECGG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro-151788 from rat recombinant GABA alpha-5-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): CCOc1ccc2nnc3c(I)cnn3c2c1
InChIKey: AJHVCISLVJORHI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro-151788 from rat recombinant GABA alpha-5-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 340.12, ALogP 2.28, HBA 5, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): CCOc1ccc2n[n+]([O-])c3c(I)cnn3c2c1
InChIKey: WCCZXUPINLWQPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro-151788 from rat recombinant GABA alpha-5-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): COCCNC(=O)c1cccc2c1CCN(Cc1ccnc3cc(OC)c(OC)cc13)C2
InChIKey: RBOXVCVDYDDQOZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 435.52, ALogP 3.19, HBA 6, HBD 1, PSA 72.92, QED 0.55
Compound (SMILES): c1ccc(-c2cccc3c2OCC(C2=NCCN2)O3)cc1
InChIKey: MQSPJCMZCOHHPI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 280.33, ALogP 2.5, HBA 4, HBD 1, PSA 42.85, QED 0.92
Compound (SMILES): c1ccc(-c2ccc3c(c2)OCC(C2=NCCN2)O3)cc1
InChIKey: MOEPMTDKDUFBNH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 280.33, ALogP 2.5, HBA 4, HBD 1, PSA 42.85, QED 0.92
Compound (SMILES): c1ccc(-c2ccc3c(c2)OC(C2=NCCN2)CO3)cc1
InChIKey: CENDKGWAICPCEX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 280.33, ALogP 2.5, HBA 4, HBD 1, PSA 42.85, QED 0.92
Compound (SMILES): c1ccc(-c2cccc3c2OC(C2=NCCN2)CO3)cc1
InChIKey: LOGUSYSMQQMCJG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 280.33, ALogP 2.5, HBA 4, HBD 1, PSA 42.85, QED 0.92
Compound (SMILES): COC1(C2=NCCN2)COc2c(cccc2-c2ccccc2)O1
InChIKey: NXCHMDJNSMDGIA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 310.35, ALogP 2.47, HBA 5, HBD 1, PSA 52.08, QED 0.95
Compound (SMILES): COC1(C2=NCCN2)COc2cccc(-c3ccccc3)c2O1
InChIKey: TVDZYHOTHAFPBR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 310.35, ALogP 2.47, HBA 5, HBD 1, PSA 52.08, QED 0.95
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc3ccccc23)[nH]1
InChIKey: OOECCDQCTXCCEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 335.41, ALogP 5.15, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): CCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(F)c2)[nH]1
InChIKey: MLMDFIKDCMVFPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 317.36, ALogP 4.53, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Cl)c2)[nH]1
InChIKey: SIMVDIMPOISXOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 333.82, ALogP 5.04, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CCNC(C)=O)cc1
InChIKey: HKKFHCWTCWJBML-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 341.52, ALogP 3.32, HBA 5, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)c1ccccc1CN(C)C
InChIKey: LLTVABOFFOVVKQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.25, ALogP 5.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)Cc1ccccc1C(O)c1ccc(Cl)c(Cl)c1
InChIKey: JKBJIWKBKAEYBB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.22, ALogP 4.14, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COC(c1ccc(Cl)c(Cl)c1)c1ccccc1CN(C)C
InChIKey: WIRLAQOJZGABAO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.25, ALogP 4.79, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN(C)Cc1ccccc1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: RYTIZBPXUHTIDS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 308.21, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1Cc1ccc(OC(F)(F)F)cc1
InChIKey: KEIRXXIACQJSMU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 309.33, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CNCc1ccccc1Cc1ccc(SC)cc1
InChIKey: GVAGNJNCGNKLIE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 257.4, ALogP 3.72, HBA 2, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CSc1ccc(Cc2ccccc2CN(C)C)cc1
InChIKey: QBOITYXCKDGUNE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 271.43, ALogP 4.06, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)[C@@H](C)NC(=O)/C=C/c3ccccc3)s2)cc1
InChIKey: IRTFYDKSRVRHKT-MAUPQMMJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 408.48, ALogP 3.37, HBA 6, HBD 2, PSA 93.21, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIKey: IRDFIZUWBFSIIF-KBVBDRTLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.35, ALogP 3.83, HBA 6, HBD 3, PSA 104.21, QED 0.47
Compound (SMILES): Fc1ccc2c(c1)[nH]cc2[C@H]1CC[C@H](N2CCN(c3cccc4[nH]ccc34)CC2)CC1
InChIKey: AAURBPVIEGZGKT-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 416.54, ALogP 5.64, HBA 2, HBD 2, PSA 38.06, QED 0.45
Compound (SMILES): Fc1cccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c12
InChIKey: VMZQQRPOHNPIKW-KDURUIRLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 117.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 416.54, ALogP 5.64, HBA 2, HBD 2, PSA 38.06, QED 0.45
Compound (SMILES): Fc1cccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c12
InChIKey: VMZQQRPOHNPIKW-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 416.54, ALogP 5.64, HBA 2, HBD 2, PSA 38.06, QED 0.45
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c2c1
InChIKey: UKWSMBRBDLPKHS-OYRHEFFESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 423.56, ALogP 5.37, HBA 3, HBD 2, PSA 61.85, QED 0.47
Compound (SMILES): COc1ccc(CNc2nccc(-c3ncn(Cc4cccc(C#N)c4)c3-c3ccc(F)cc3)n2)cc1
InChIKey: ZJSXVYABUZSHMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.54, ALogP 5.69, HBA 7, HBD 1, PSA 88.65, QED 0.3
Compound (SMILES): N#Cc1cccc(Cn2cnc(-c3ccnc(N)n3)c2-c2ccc(F)cc2)c1
InChIKey: YIMMERKBHAKBMX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.39, ALogP 3.65, HBA 6, HBD 1, PSA 93.41, QED 0.59
Compound (SMILES): C[C@H](Nc1nccc(-c2ncn(Cc3cccc(C#N)c3)c2-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: VYUVZCVIJUCKMF-FQEVSTJZSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.54, ALogP 6.24, HBA 6, HBD 1, PSA 79.42, QED 0.3
Compound (SMILES): N#Cc1cccc(Cn2cnc(-c3ccnc(NC4CC4)n3)c2-c2ccc(F)cc2)c1
InChIKey: WSGLIOCKVSXDGD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.46, ALogP 4.64, HBA 6, HBD 1, PSA 79.42, QED 0.5
Compound (SMILES): CNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)cc1.Cl
InChIKey: NWDCTHGBQQCMAC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.98, ALogP 4.9, HBA 5, HBD 2, PSA 68.18, QED 0.5
Compound (SMILES): CCNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)cc1.Cl
InChIKey: LSFJUIDZJSGZLZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455, ALogP 5.29, HBA 5, HBD 2, PSA 68.18, QED 0.44
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CN(C)C)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: UPPZRYICELBVHI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455, ALogP 5.24, HBA 5, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CN3CCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: CFCSJHGFJSICEL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 481.04, ALogP 5.78, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCc3cccc(Cl)c3)c2n1
InChIKey: IFEOEIUGSUDPPW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 407.3, ALogP 5.44, HBA 4, HBD 0, PSA 54.5, QED 0.44
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCN3CCCCC3)c2n1
InChIKey: JGJYMHKQTUZDAV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.9, ALogP 4.03, HBA 5, HBD 0, PSA 57.74, QED 0.67
Compound (SMILES): COc1ccc(Cc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1
InChIKey: OWIUZHNSDNFERG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.49, ALogP 4.87, HBA 5, HBD 0, PSA 63.73, QED 0.62
Compound (SMILES): N#Cc1ncc2cc(Cc3cccc4ccccc34)n(CCC3CCCCC3)c2n1
InChIKey: XZOGWJHFTFONHY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 394.52, ALogP 6.02, HBA 4, HBD 0, PSA 54.5, QED 0.42
Compound (SMILES): N#Cc1ncc2cc(CC3CCCCC3)n(CCC3CCCCC3)c2n1
InChIKey: RMSJOHUGXMLJBV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 350.51, ALogP 5.4, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1CCN(Cc1ccnc3ccccc13)C2=O
InChIKey: FKBDRNXYZLXBMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 475.47, ALogP 5.7, HBA 3, HBD 1, PSA 62.3, QED 0.41
Compound (SMILES): COc1cc2nccc(CN3CCc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc4C3=O)c2cc1OC
InChIKey: QDTRRZNAFLCROX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535.52, ALogP 5.72, HBA 5, HBD 1, PSA 80.76, QED 0.34
Compound (SMILES): COc1cc2nccc(CN3CCc4c(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cccc4C3=O)c2cc1OC
InChIKey: WDBZMFUCKZMVKQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 569.97, ALogP 6.38, HBA 5, HBD 1, PSA 80.76, QED 0.29
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NCc1nc2ccccc2[nH]1
InChIKey: ZABIWLDXHYJWLT-QGNCIQMXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 761.95, ALogP 3.51, HBA 8, HBD 7, PSA 177.34, QED 0.08
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC([C@H](C)NC(=O)[C@H](C)N)=C[C@@H](Cc2ccccc2)C1)C(C)C)C(C)C
InChIKey: AAROLUGLGDXGEZ-CFILSVQKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 585.79, ALogP 2.17, HBA 7, HBD 4, PSA 142.86, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)NC(Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-NALTUBGUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CCOC(=O)c1cn(-c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2c1=O
InChIKey: SNJSIFBISQXJIH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 Y705 phosphorylation in human U266 cells by Western blot analysis
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 455.23, ALogP 4.42, HBA 4, HBD 0, PSA 48.3, QED 0.25
Compound (SMILES): O=C(O)c1cn(-c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2c1=O
InChIKey: PPSCWVMHYJJOBZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 Y705 phosphorylation in human U266 cells by Western blot analysis
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 427.18, ALogP 3.94, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): CCOC(=O)c1cn(-c2c(F)c(F)c(C#N)c(F)c2F)c2c(F)c(F)c(F)cc2c1=O
InChIKey: FOEBLBGFGWQSRQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 Y705 phosphorylation in human U266 cells by Western blot analysis
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.26, ALogP 4.01, HBA 5, HBD 0, PSA 72.09, QED 0.26
Compound (SMILES): CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(F)c2)[nH]1
InChIKey: KLOOFNADZQKJDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.34, ALogP 5.02, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): CCSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(F)c2)[nH]1
InChIKey: JXGRXRVUVYWVKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 367.37, ALogP 5.41, HBA 3, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): Fc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2cccc(C(F)(F)F)c2)ccn1
InChIKey: UDOSTEVZSCPYSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 429.44, ALogP 6.59, HBA 3, HBD 1, PSA 41.57, QED 0.22
Compound (SMILES): CCC(Nc1cc(-c2[nH]c(SC)nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: UDJBRVAZYVZVMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 418.54, ALogP 6.56, HBA 4, HBD 2, PSA 53.6, QED 0.33
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCc4ccccc43)c2)[nH]1
InChIKey: PBUYEKLDYWMODR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.53, ALogP 6.1, HBA 4, HBD 2, PSA 53.6, QED 0.39
Compound (SMILES): CCCC(=S)SCC(=O)c1ccc(OC)cc1
InChIKey: AZUXMHLRMMAHNL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 268.4, ALogP 3.74, HBA 4, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): CCOC(=S)SCC(=O)c1ccc(OC)cc1
InChIKey: KSWPZVIUUGDWGZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 270.38, ALogP 2.93, HBA 5, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCNC(=S)SCC(=O)c1ccc(OC)cc1
InChIKey: QBMCUBDJDLZMHL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 269.39, ALogP 2.51, HBA 4, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): CCOC(=O)SCC(=O)c1ccc(OC)cc1
InChIKey: SABHFVXDKFDQPI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 254.31, ALogP 2.77, HBA 5, HBD 0, PSA 52.6, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(SCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AVHIKHIDVLUOCM-ATNYBXOESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 391.42, ALogP 1.47, HBA 8, HBD 3, PSA 100.63, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(SCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTMLSWQTJMMYTQ-ATNYBXOESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 407.88, ALogP 1.99, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: XJMYIJPPDSZOPN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 302.29, ALogP 1.99, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): O=C(/N=c1\sccn1Cc1ccc(Cl)nc1)c1cnccn1
InChIKey: JZVDFKIEMGFAIS-RGEXLXHISA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Gallus gallus
UniProt: P09482
Assay: Displacement of [3H]nicotine from chick alpha4beta2 nAChR
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.79, ALogP 2.18, HBA 6, HBD 0, PSA 73.03, QED 0.69
Compound (SMILES): CNCc1ccccc1Sc1ccc(C(F)(F)F)cc1
InChIKey: GJORZJNPTHLFPB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 297.35, ALogP 4.58, HBA 2, HBD 1, PSA 12.03, QED 0.89
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(C(F)(F)F)cc1
InChIKey: JIIHYINDBVZYIB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 311.37, ALogP 4.92, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1Sc1cccc(C(F)(F)F)c1
InChIKey: TVYXGLWTICSLOM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 311.37, ALogP 4.92, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(Cl)cc1
InChIKey: KKCKVAFKRSKQRE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 277.82, ALogP 4.55, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CN(C)Cc1ccccc1Sc1cccc(Cl)c1
InChIKey: IRKCYPUGOBXCFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 277.82, ALogP 4.55, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CSc1ccc(Sc2ccccc2CN(C)C)cc1
InChIKey: DVFKWYNNNBWGRC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 289.47, ALogP 4.62, HBA 3, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIKey: HPXPYPPJQGRHJK-KBVBDRTLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 439.45, ALogP 2.98, HBA 8, HBD 3, PSA 147.35, QED 0.29
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)[C@@H](C)NC(=O)/C=C/c3ccc(O)cc3)s2)cc1
InChIKey: GHPSOSQWKAIEPE-YQJFHSMKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 424.48, ALogP 3.08, HBA 7, HBD 3, PSA 113.44, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c2c1
InChIKey: UKWSMBRBDLPKHS-MEMLXQNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 423.56, ALogP 5.37, HBA 3, HBD 2, PSA 61.85, QED 0.47
Compound (SMILES): Cn1cc([C@H]2CC[C@@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIKey: OTRPSWLBRPYFGX-SZPZYZBQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 437.59, ALogP 5.38, HBA 4, HBD 1, PSA 50.99, QED 0.47
Compound (SMILES): Cn1cc([C@H]2CC[C@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIKey: OTRPSWLBRPYFGX-HZCBDIJESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 437.59, ALogP 5.38, HBA 4, HBD 1, PSA 50.99, QED 0.47
Compound (SMILES): CCn1cc([C@H]2CC[C@@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIKey: MOSKUJJUMANAJX-ZRZAMGCNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 451.62, ALogP 5.86, HBA 4, HBD 1, PSA 50.99, QED 0.42
Compound (SMILES): COc1nccc(-c2ncn(Cc3cccc(C#N)c3)c2-c2ccc(F)cc2)n1
InChIKey: RRLSPIJQPKXPLP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.4, ALogP 4.07, HBA 6, HBD 0, PSA 76.62, QED 0.52
Compound (SMILES): C[C@H](Nc1nccc(-c2ncn(Cc3ccc(C#N)cc3)c2-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: NCHNRPIZKHSQIT-FQEVSTJZSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.54, ALogP 6.24, HBA 6, HBD 1, PSA 79.42, QED 0.3
Compound (SMILES): COc1nccc(-c2ncn(Cc3ccc(C#N)cc3)c2-c2ccc(F)cc2)n1
InChIKey: YARGYVFOKPNGNC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.4, ALogP 4.07, HBA 6, HBD 0, PSA 76.62, QED 0.52
Compound (SMILES): NC(=O)c1cccc(Cn2cnc(-c3ccnc(N)n3)c2-c2ccc(F)cc2)c1
InChIKey: YEACRCHNIHTVAC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.41, ALogP 2.88, HBA 6, HBD 2, PSA 112.71, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: KAGDRLBZNIRMHY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 495.07, ALogP 6.17, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CN3CCOCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: GBIRWVRJXPTHLW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.04, ALogP 5.01, HBA 6, HBD 1, PSA 68.62, QED 0.45
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CNCCO)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: YKXFHTKMWYTWCK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 471, ALogP 4.26, HBA 6, HBD 3, PSA 88.41, QED 0.36
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CN(CCO)CCO)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: RKGFMHSNOIZPFR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 515.05, ALogP 3.97, HBA 7, HBD 3, PSA 99.85, QED 0.32
Compound (SMILES): N#Cc1ncc2cc(CNc3ccccc3)n(CCC3CCCCC3)c2n1
InChIKey: GRDSFPVSILXSFF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 359.48, ALogP 4.89, HBA 5, HBD 1, PSA 66.53, QED 0.68
Compound (SMILES): CN(Cc1cc2cnc(C#N)nc2n1CCC1CCCCC1)c1ccccc1
InChIKey: AQIXEIGNFOLLPK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.5, ALogP 4.91, HBA 5, HBD 0, PSA 57.74, QED 0.62
Compound (SMILES): N#Cc1ncc2cc(COc3ccccc3)n(CCC3CCCCC3)c2n1
InChIKey: WBNACPGGAULOOJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 360.46, ALogP 4.85, HBA 5, HBD 0, PSA 63.73, QED 0.63
Compound (SMILES): N#Cc1ncc2cc(COc3ccccn3)n(CCC3CCCCC3)c2n1
InChIKey: AQSMXTCYTUNCFB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 361.45, ALogP 4.25, HBA 6, HBD 0, PSA 76.62, QED 0.66
Compound (SMILES): N#Cc1ncc2cc(CSc3ccncc3)n(CCC3CCCCC3)c2n1
InChIKey: VMIIBGSXMXRAEG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.52, ALogP 4.96, HBA 6, HBD 0, PSA 67.39, QED 0.57
Compound (SMILES): COc1cc2nccc(CN3CCc4c(C(=O)Nc5ccc(F)c(C(F)(F)F)c5)cccc4C3=O)c2cc1OC
InChIKey: SHEROXDXEYGRST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 553.51, ALogP 5.86, HBA 5, HBD 1, PSA 80.76, QED 0.3
Compound (SMILES): COc1cc2nccc(CN3CCc4c(C(=O)Nc5ccc(C(C)(C)C)cc5)cccc4C3=O)c2cc1OC
InChIKey: UXQWIVZXOYQSRG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 523.63, ALogP 6, HBA 5, HBD 1, PSA 80.76, QED 0.34
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: SXVZDDYARZWATR-KRWDZBQOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.29, ALogP 4.89, HBA 4, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): N#Cc1c(F)c(F)c(-n2cc(C(=O)OCc3ccccc3)c(=O)c3cc(F)c(F)c(F)c32)c(F)c1F
InChIKey: RHAHUACACWLHCL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 Y705 phosphorylation in human U266 cells by Western blot analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 506.33, ALogP 5.19, HBA 5, HBD 0, PSA 72.09, QED 0.17
Compound (SMILES): N#Cc1c(F)c(F)c(-n2cc(C(=O)NCc3ccc(F)cc3)c(=O)c3cc(F)c(F)c(F)c32)c(F)c1F
InChIKey: XPYZEKFFOCHGLU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 Y705 phosphorylation in human U266 cells by Western blot analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.34, ALogP 4.91, HBA 4, HBD 1, PSA 74.89, QED 0.23
Compound (SMILES): CCCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: WCFYSXVBDAPIFZ-SFYZADRCSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of [3H]D-Asp uptake at human EAAT3 in HEK293 cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 260.29, ALogP -0.2, HBA 4, HBD 4, PSA 129.72, QED 0.45
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCc4ccccc43)c2)[nH]1
InChIKey: VRFQIBYIEAYTBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 430.55, ALogP 6.49, HBA 4, HBD 2, PSA 53.6, QED 0.36
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCC(C)c3ccccc3)c2)[nH]1
InChIKey: WRAPVPKBUIEDNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.54, ALogP 6.22, HBA 4, HBD 2, PSA 53.6, QED 0.35
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)CCc3ccccc3)c2)[nH]1
InChIKey: GOUYVNZKESXWSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 432.57, ALogP 6.43, HBA 4, HBD 2, PSA 53.6, QED 0.31
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(Cc3ccccc3)c3ccccc3)c2)[nH]1
InChIKey: FFXPRRUGNJIYEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 480.61, ALogP 7.4, HBA 4, HBD 2, PSA 53.6, QED 0.23
Compound (SMILES): CCNC(=O)SCC(=O)c1ccc(OC)cc1
InChIKey: NIRXGFABJVAPAH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 253.32, ALogP 2.34, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COc1ccc(C(=O)CSC(=S)SCCOc2ccccc2)cc1
InChIKey: UZQQTDOTLQIURV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 378.54, ALogP 4.71, HBA 6, HBD 0, PSA 35.53, QED 0.38
Compound (SMILES): COc1ccc(C(=O)CSC(=S)SCCNC(C)=O)cc1
InChIKey: LZLNSVYYUNMJAV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 343.5, ALogP 2.77, HBA 6, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): COCCSC(=S)SCC(=O)c1ccc(OC)cc1
InChIKey: RPRDDMFAESDZSN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.47, ALogP 3.28, HBA 6, HBD 0, PSA 35.53, QED 0.44
Compound (SMILES): CCCC(=S)SCC(=O)c1ccc(NC(C)=O)cc1
InChIKey: DNEBYPSAEUCKGV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 295.43, ALogP 3.69, HBA 4, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1
InChIKey: WEFKYTFPJRTGKU-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 459.57, ALogP 4.42, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CCC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1
InChIKey: NAOXUXMOYDUMFJ-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 473.59, ALogP 4.81, HBA 4, HBD 2, PSA 61.44, QED 0.46
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1
InChIKey: ZBEWUYNNNHETOS-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 442.54, ALogP 4.09, HBA 4, HBD 2, PSA 68.16, QED 0.6
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCNCC5)c4)ccc3F)c2)CCN1
InChIKey: FTPFTSZCIOVABV-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 515.68, ALogP 3.62, HBA 5, HBD 3, PSA 59.64, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: GEFDXUZHLNJUMR-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.36, ALogP 2.94, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)c(F)c1
InChIKey: UCXVWSLYCNDBKX-AWEZNQCLSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.35, ALogP 3.08, HBA 5, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1F
InChIKey: YINRLTHGJXRNBU-ZDUSSCGKSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 451.35, ALogP 3.08, HBA 5, HBD 3, PSA 87.66, QED 0.48