lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1
InChIKey: QHFZEXZBGBLPFZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.67, ALogP 5.68, HBA 4, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2ccc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)cc21
InChIKey: DZCXTGRGGXYURS-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.36, ALogP 0.85, HBA 5, HBD 3, PSA 124.01, QED 0.62
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)[C@H]1C(=O)O
InChIKey: FEKWQQSAYWVIBW-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 372.35, ALogP 1.44, HBA 4, HBD 3, PSA 106.94, QED 0.75
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccccc2)n1
InChIKey: ZOPGLRUIVLIYDQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 361.23, ALogP 5.02, HBA 4, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): O=C(O)[C@@H]1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: IWWXIZOMXGOTPP-QZTJIDSGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 10480 nM (pChEMBL 4.980000019073486)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): CCOC(=O)c1cn(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: ZRAQCZQQYYPGNQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 292.34, ALogP 3.72, HBA 4, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: SFFXXTXYSRSGGB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 361.23, ALogP 5.02, HBA 4, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1
InChIKey: KDSSJBBYZLOXLQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 328.32, ALogP 3.99, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2ccccc2-3)[C@H]1C(=O)O
InChIKey: PJJUPJRHTRONSU-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 380.4, ALogP 1.4, HBA 4, HBD 3, PSA 106.94, QED 0.74
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)/C=C/c2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: UYAJXUWXGJUCAT-AAAWEMBMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 354.36, ALogP 1.19, HBA 4, HBD 3, PSA 106.94, QED 0.71
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: RISASGPFGUVXIG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 406.23, ALogP 4.93, HBA 6, HBD 0, PSA 87.26, QED 0.34
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)n1
InChIKey: ZXNGHKGWIDGULE-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 440.12, ALogP 5.79, HBA 4, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccccc3Br)cc2)[C@H]1C(=O)O
InChIKey: VIAYYCHNLYHTSB-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 433.26, ALogP 2.07, HBA 4, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: IWWXIZOMXGOTPP-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): CCOC(=O)c1cn(-c2ccccc2)c(-c2ccc(OC)cc2)n1
InChIKey: WFSJMYBJTKWATP-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 322.36, ALogP 3.72, HBA 5, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): CCOC(=O)c1cn(-c2cccc(Cl)c2)c(-c2ccccc2)n1
InChIKey: IWIAZAJMAHAFDU-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.78, ALogP 4.37, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)cc2)n1
InChIKey: IIEKRGYJDRVDEJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 395.67, ALogP 5.68, HBA 4, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)Cc2ccccc2-3)[C@H]1C(=O)O
InChIKey: NLHFBKTUWJUOKV-DLBZAZTESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 366.37, ALogP 1.21, HBA 4, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): O=C(O)[C@H]1NCCN(Cc2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: HMWHYVPVLJQNRD-RBUKOAKNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 11180 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.4, ALogP 2.3, HBA 4, HBD 3, PSA 89.87, QED 0.62
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(NC(C)=O)cc2)n1
InChIKey: FXTKUHIBLBLQAQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 418.28, ALogP 4.98, HBA 5, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): CN1CCN(C(=O)c2cn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)n2)CC1
InChIKey: IFXXUWQBQUWTPR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.77, ALogP 4.89, HBA 4, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): O=C(O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1
InChIKey: MFVXCYJFQJHNBS-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 367.62, ALogP 5.2, HBA 3, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(ccc4cc(Br)ccc43)c2)[C@H]1C(=O)O
InChIKey: XRYANSHQGSXETP-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 457.28, ALogP 2.71, HBA 4, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C)cc2)n1
InChIKey: YJZJMJCIUWKBEK-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.26, ALogP 5.33, HBA 4, HBD 0, PSA 44.12, QED 0.58
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccccc2)[C@H]1C(=O)O
InChIKey: SZUBJWFYDNLJEC-VHSXEESVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 278.26, ALogP -0.36, HBA 4, HBD 3, PSA 106.94, QED 0.7
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OC)cc2)n1
InChIKey: YJQIERGTQRMSJC-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.25, ALogP 5.03, HBA 5, HBD 0, PSA 53.35, QED 0.57
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: TZKJHTCXJGVDCI-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 15790 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.36, ALogP 1.31, HBA 4, HBD 3, PSA 106.94, QED 0.76
Compound (SMILES): CCOC(=O)c1cn(-c2ccccc2)c(-c2ccc(Cl)cc2)n1
InChIKey: RYPLGTSJJHETNP-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 326.78, ALogP 4.37, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: ZFLBRINMIQTFNB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 9.14 nM (pChEMBL 8.039999961853027)
Descriptors: MW 278.27, ALogP 1.3, HBA 5, HBD 1, PSA 71.64, QED 0.57
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: CHQPOBHNDRMXFK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 312.72, ALogP 1.96, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): COc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1
InChIKey: ZRRVSALMQDOQAX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 342.74, ALogP 1.96, HBA 6, HBD 1, PSA 80.87, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)c(N2CCNCC2)nc2ccccc12
InChIKey: DAWLNTRBKOHYSO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 299.37, ALogP 2.13, HBA 5, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1cc(N2CCN(C)CC2)nc2ccccc12
InChIKey: ZXPJAGFGRMDIOY-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 326.44, ALogP 2.47, HBA 4, HBD 0, PSA 39.68, QED 0.87
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N1CCCC1
InChIKey: OSGKTFURMVRNOJ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 338.45, ALogP 2.53, HBA 4, HBD 0, PSA 39.68, QED 0.84
Compound (SMILES): CCCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(CC)CC
InChIKey: GQUKZMKYVNVNKR-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 368.53, ALogP 3.42, HBA 4, HBD 0, PSA 39.68, QED 0.78
Compound (SMILES): CN1CCCC1c1ccc(CCc2ccccc2)nc1
InChIKey: YJFYNYHEHYBROJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity for rat Nicotinic acetylcholine receptor alpha2-beta2
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 266.39, ALogP 3.63, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C1CNCC(C2)C1
InChIKey: KKVSVXVHHIOCHW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of IMR32 cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 218.26, ALogP 1.84, HBA 3, HBD 1, PSA 55.17, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CC1CNCC2C1
InChIKey: IJGXBJUJDSODSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]-nicotine binding to nicotinic acetylcholine receptor alpha4-beta2 in rat cortex
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 203.28, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)CC4)cn3)ncc12
InChIKey: NTYIYSAWDMYZJJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 499.41, ALogP 4.08, HBA 8, HBD 2, PSA 96.17, QED 0.56
Compound (SMILES): CCc1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: KPLNDKPZUNFKAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 432.57, ALogP 3.93, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(N)C4)cc3)ncc12
InChIKey: BCKQYJBXCPJBCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 3.5, HBA 7, HBD 2, PSA 89.07, QED 0.69
Compound (SMILES): O=c1ccc2cnc(Nc3ccccn3)nc2n1C1CCCC1
InChIKey: DRPKQYAJUXMOND-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.36, ALogP 3.05, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COCCN(CCOC)c1ccc(Nc2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)nc1
InChIKey: RNDSKWSXUGROBX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.6, ALogP 3.66, HBA 10, HBD 1, PSA 111.47, QED 0.4
Compound (SMILES): O=c1cc(C(F)(F)F)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: IZCQBCIFVPXHCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.49, ALogP 4.08, HBA 7, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc4c(C)cc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: NWFSVKZROQXYRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.56, ALogP 3.63, HBA 7, HBD 1, PSA 83.36, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: QTLFLVQRLMPSOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.53, ALogP 3.07, HBA 8, HBD 3, PSA 112.38, QED 0.55
Compound (SMILES): CCOCCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: IXNAAXCEGIMPJY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 463.59, ALogP 3.03, HBA 9, HBD 2, PSA 97.2, QED 0.49
Compound (SMILES): Cc1c(Cl)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: MSXZBEHSDIOJQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.96, ALogP 4.02, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): COCCN(CCOC)c1ccc(Nc2ncc3c(C)c(Br)c(=O)n(C4CCCC4)c3n2)nc1
InChIKey: RNSUPAGDKUJPOH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 531.46, ALogP 4.22, HBA 9, HBD 1, PSA 94.4, QED 0.42
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: XVSUOCNNMBYUKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.49, ALogP 3.06, HBA 7, HBD 2, PSA 75.08, QED 0.71
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12
InChIKey: HOXDMBXWILKORE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.51, ALogP 2.76, HBA 8, HBD 2, PSA 87.97, QED 0.69
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCC(N)C4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: SOBJZSYZGDDPBD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.54, ALogP 3.09, HBA 9, HBD 2, PSA 119.03, QED 0.57
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)ncc12
InChIKey: ARWTTWBSMVHBPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.57, ALogP 3.07, HBA 8, HBD 2, PSA 86.52, QED 0.6
Compound (SMILES): O=c1c(Br)cc2cnc(Nc3ccccn3)nc2n1C1CCCC1
InChIKey: JPJBKLUESOYNLD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.25, ALogP 3.81, HBA 6, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc12
InChIKey: SAFPZVKGPSYIMD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 498.43, ALogP 3.87, HBA 8, HBD 1, PSA 79.18, QED 0.59
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12
InChIKey: LRSMFTYPNCRAQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3.8, HBA 7, HBD 1, PSA 72.28, QED 0.71
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNC(C)(C)C4)cc3)ncc12
InChIKey: KQCSRBKMYHPKNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.57, ALogP 4.15, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): Cc1cc(=O)n(CCC(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: ILTCQQALVHGRIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.53, ALogP 3.3, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C1CCCC1
InChIKey: CRHANWDVZFVLRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 389.5, ALogP 4.64, HBA 6, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)C4)cc3)ncc12
InChIKey: FSADLTOIDQVCAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3.53, HBA 7, HBD 2, PSA 83.28, QED 0.69
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CC1
InChIKey: TUHDWYREOHGIHM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.43, ALogP 1.67, HBA 8, HBD 2, PSA 87.97, QED 0.73
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCO)CC4)cc3)ncc12
InChIKey: GTRFRQNGOFKNHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.61, ALogP 4.95, HBA 7, HBD 2, PSA 83.28, QED 0.52
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12
InChIKey: DZCHDINWDGTTBZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 484.4, ALogP 3.53, HBA 8, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: HWESTUDJJGQKRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.58, ALogP 3.54, HBA 9, HBD 2, PSA 101.38, QED 0.52
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCCC1
InChIKey: VNTYBILELZJQSX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 405.51, ALogP 2.84, HBA 8, HBD 2, PSA 87.97, QED 0.69
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC(C)NC(C)C4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: PIIDNGITKPNUBR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.6, ALogP 3.74, HBA 9, HBD 2, PSA 105.04, QED 0.54
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C=O)CC4)cc3)ncc12
InChIKey: PWFVULRAVFRDIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.53, ALogP 3.24, HBA 7, HBD 1, PSA 83.36, QED 0.62
Compound (SMILES): COCCOCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: USXVSXDTKIDDDT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.59, ALogP 2.62, HBA 10, HBD 2, PSA 106.43, QED 0.45
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: NTQUCCVMCHSPRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 483.41, ALogP 4.13, HBA 7, HBD 2, PSA 75.08, QED 0.58
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cn3)ncc12
InChIKey: CHQDKNRHNGRBFW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.39, ALogP 3.95, HBA 8, HBD 1, PSA 85.17, QED 0.6
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccccn3)nc2n(C2CCCC2)c1=O
InChIKey: WNTYNFHZYYRFOF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.42, ALogP 3.56, HBA 7, HBD 1, PSA 89.77, QED 0.71
Compound (SMILES): CCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: FXFIUDXEHWHQFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.62, HBA 7, HBD 2, PSA 75.08, QED 0.66
Compound (SMILES): Cc1c(F)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: JAZAOFQFCQAIQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.51, ALogP 3.51, HBA 7, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: PBSZUBKCQUPZFE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.57, ALogP 3.31, HBA 9, HBD 1, PSA 96.25, QED 0.58
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1C1CCCC1
InChIKey: HZOZAACTWWLDQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 391.48, ALogP 3.49, HBA 7, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc12
InChIKey: SVFQDNKISYLUSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.64, ALogP 5.02, HBA 8, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCCNCC4)cc3)ncc12
InChIKey: VZYHIKNKRDXRLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.76, HBA 7, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNC(C)(C)C4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: XKOXAHQCOHATFB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.6, ALogP 3.74, HBA 9, HBD 2, PSA 105.04, QED 0.54
Compound (SMILES): Cc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: MCTQZILVMGKIKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.48, ALogP 2.83, HBA 7, HBD 2, PSA 75.08, QED 0.73
Compound (SMILES): COC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: UGPPBMDIMQEVBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.55, ALogP 3.15, HBA 9, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): CCOCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: NYJGMCHMTZCYSK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 449.56, ALogP 2.99, HBA 9, HBD 2, PSA 97.2, QED 0.57
Compound (SMILES): CCOCCOc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AQJAMZITIBBKLB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.59, ALogP 2.87, HBA 10, HBD 2, PSA 106.43, QED 0.45
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIKey: KROKICGNSBBBTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.71, HBA 7, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)ncc12
InChIKey: NBQXGCYGWSWENM-HDICACEKSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.57, ALogP 4.15, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)/C=C/c2ccccc2)[C@H]1C(=O)O
InChIKey: KUBGBPOSXKHQAN-VFZNBBLXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 304.3, ALogP 0.04, HBA 4, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: GOTATFFBYNVNIS-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 328.32, ALogP 0.79, HBA 4, HBD 3, PSA 106.94, QED 0.77
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC(C)NC(C)C4)cn3)ncc12
InChIKey: RVRDNOJFPRMUSX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 512.46, ALogP 4.3, HBA 8, HBD 2, PSA 87.97, QED 0.54
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCOCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: GGNIULHSXFVFEY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.53, ALogP 3.39, HBA 9, HBD 1, PSA 102.24, QED 0.59
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIKey: QHXAANLQXKLJSI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.44, ALogP 1.92, HBA 8, HBD 2, PSA 87.97, QED 0.73
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccccn3)ncc12
InChIKey: QZDZRDATWGQUSE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.28, ALogP 4.12, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: ALEYUGRGWDAOKK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.57, ALogP 3.36, HBA 9, HBD 2, PSA 105.04, QED 0.56
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)c(Cl)c3)ncc12
InChIKey: XZYIYZYWEWKEQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.96, ALogP 4.02, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: IEQUHIKSZOVGIM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.48, ALogP 2.45, HBA 8, HBD 2, PSA 87.97, QED 0.71
Compound (SMILES): O=C(O)[C@H]1NCCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: NVDOAEUQMOJQDI-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 390.42, ALogP 0.85, HBA 5, HBD 3, PSA 124.01, QED 0.69
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2cc(Br)ccc2-3)[C@H]1C(=O)O
InChIKey: HRIUAKLNJFGFHN-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 459.3, ALogP 2.17, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): O=C1NC[C@@]2(CN3CCC2CC3)O1
InChIKey: TYAGAVRSOFABFO-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]-Cytisine binding to nicotinic acetylcholine receptor alpha4-beta2 from rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 182.22, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3ccc4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: VVUAQPXBYDYTDF-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 19290 nM (pChEMBL 4.710000038146973)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C1c2ccccc2-c2ccc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)cc21
InChIKey: DZCXTGRGGXYURS-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 380.36, ALogP 0.85, HBA 5, HBD 3, PSA 124.01, QED 0.62
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)[C@H]1C(=O)O
InChIKey: FEKWQQSAYWVIBW-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 372.35, ALogP 1.44, HBA 4, HBD 3, PSA 106.94, QED 0.75
Compound (SMILES): O=C(O)[C@@H]1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: IWWXIZOMXGOTPP-QZTJIDSGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2ccccc2-3)[C@H]1C(=O)O
InChIKey: PJJUPJRHTRONSU-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 380.4, ALogP 1.4, HBA 4, HBD 3, PSA 106.94, QED 0.74
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)/C=C/c2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: UYAJXUWXGJUCAT-AAAWEMBMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.36, ALogP 1.19, HBA 4, HBD 3, PSA 106.94, QED 0.71
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccccc3Br)cc2)[C@H]1C(=O)O
InChIKey: VIAYYCHNLYHTSB-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 433.26, ALogP 2.07, HBA 4, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: IWWXIZOMXGOTPP-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)Cc2ccccc2-3)[C@H]1C(=O)O
InChIKey: NLHFBKTUWJUOKV-DLBZAZTESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 366.37, ALogP 1.21, HBA 4, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): O=C(O)[C@H]1NCCN(Cc2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: HMWHYVPVLJQNRD-RBUKOAKNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 364.4, ALogP 2.3, HBA 4, HBD 3, PSA 89.87, QED 0.62