lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)O
InChIKey: QKEGEQNDBABUIT-SKTNYSRSSA-N
Target: Sensor histidine kinase WalK (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q45614
Assay: Inhibition of Bacillus subtilis histidine kinase YycG
Measurement: IC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 315.25, ALogP 5.07, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): OC1(c2cccc(Cl)c2Cl)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: ASKCQUQTSBOXCM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 375.3, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): OC1(c2cccc(Cl)c2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KGPBZECHWRAGLN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): OC1(c2ccc(Cl)c(Cl)c2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: YZIXUQBOLGXTJS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.3, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: NXIZGEWMXVGBLH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.41, ALogP 4.67, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): OC1(c2ccc(F)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: QCXHSUNSZGYUFF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 324.4, ALogP 3.79, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): Oc1ccc(C2(O)CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: RLEVEXRYULMVDM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 322.41, ALogP 3.36, HBA 3, HBD 3, PSA 59.49, QED 0.69
Compound (SMILES): COc1ccc(C2(O)CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: MONYXZRGXBZUEX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 336.44, ALogP 3.66, HBA 3, HBD 2, PSA 48.49, QED 0.76
Compound (SMILES): CCCCCCOc1ccc(C2(O)CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: FISUUARMPJZKMS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 406.57, ALogP 5.61, HBA 3, HBD 2, PSA 48.49, QED 0.45
Compound (SMILES): OC1(c2ccc(-c3ccccc3)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KEAJISWSTUQSFY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 382.51, ALogP 5.32, HBA 2, HBD 2, PSA 39.26, QED 0.5
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: UAWALOZYZRTVNF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 354.88, ALogP 4.7, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): OC1(Cc2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: SJDLUAQSQRBWLX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 354.88, ALogP 4.39, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCCN(Cc2c[nH]c3ccccc23)C1
InChIKey: UJDUEYVURZHWBC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): CC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: ORIBLMYUFXRADV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.88, ALogP 5.38, HBA 1, HBD 1, PSA 19.03, QED 0.68
Compound (SMILES): NC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: UHMCLVHQIYTYOA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 339.87, ALogP 4.27, HBA 2, HBD 2, PSA 45.05, QED 0.75
Compound (SMILES): CC(=O)NC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: IPQCNTXEUDGNJY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 381.91, ALogP 4.45, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): FC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: HIFGIGWFWSVOEK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 342.85, ALogP 5.28, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): N#CC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: XWQQVXPJZWZEFN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 349.87, ALogP 4.88, HBA 2, HBD 1, PSA 42.82, QED 0.73
Compound (SMILES): COC(=O)C1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: VEEYYIQQKILMMS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 382.89, ALogP 4.53, HBA 3, HBD 1, PSA 45.33, QED 0.67
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: AZDUCQAJTYHBKO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 396.92, ALogP 4.92, HBA 3, HBD 1, PSA 45.33, QED 0.62
Compound (SMILES): NCC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: XMPZUZYWPNRLHG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.9, ALogP 4.31, HBA 2, HBD 2, PSA 45.05, QED 0.73
Compound (SMILES): CC(=O)NCC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: CMFMZBLAQQULNF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.93, ALogP 4.49, HBA 2, HBD 2, PSA 48.13, QED 0.67
Compound (SMILES): OCC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: JZSMSBPFOFGZLG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 354.88, ALogP 4.35, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): COC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KEFPLNQTZDBPPV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.88, ALogP 4.96, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): C=CCOC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KOGYKWMOOUGINB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 380.92, ALogP 5.52, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: CMIREZHKYCLJMD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.88, ALogP 4.61, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)c(Cl)c2)CCN(Cc2n[nH]c3ccccc23)CC1
InChIKey: XGVOVCYYDQWLJC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 376.29, ALogP 4.35, HBA 3, HBD 2, PSA 52.15, QED 0.71
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2n[nH]c3ccccc23)CC1
InChIKey: QUVIJOPWQUCXGM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 341.84, ALogP 3.7, HBA 3, HBD 2, PSA 52.15, QED 0.76
Compound (SMILES): OC1(c2ccc(Cl)c(Cl)c2)CCN(Cc2coc3ccccc23)CC1
InChIKey: WBZXILODXAKGQO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 376.28, ALogP 5.22, HBA 3, HBD 1, PSA 36.61, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2coc3ccccc23)CC1
InChIKey: DECRCHYWYMULIA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.84, ALogP 4.57, HBA 3, HBD 1, PSA 36.61, QED 0.76
Compound (SMILES): CSc1ccc(C2(O)CCN(Cc3coc4ccccc34)CC2)cc1
InChIKey: ONUMGROJBFLQKF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 353.49, ALogP 4.64, HBA 4, HBD 1, PSA 36.61, QED 0.69
Compound (SMILES): Cn1cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: MKCVGRWVINXSAR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 354.88, ALogP 4.32, HBA 3, HBD 1, PSA 28.4, QED 0.76
Compound (SMILES): CCCCCCn1cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: KHNRAYBLMYKIRA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 425.02, ALogP 6.36, HBA 3, HBD 1, PSA 28.4, QED 0.43
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2cc3ccccc3[nH]2)CC1
InChIKey: DUMMVZVWGFDXEM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): CSc1ccc(C2(O)CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: MLCJDDIDLGWZFT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.5, ALogP 4.37, HBA 3, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccc(SC)cc4)CC3)c2c1
InChIKey: LIFHVPXIKLLTMH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 382.53, ALogP 4.38, HBA 4, HBD 2, PSA 48.49, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc([C@H]2C[C@H](COP(=O)(O)O)N[C@@H]2CO)cc1
InChIKey: DKHSWCUVNLYVPR-VAMGGRTRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human recombinant S1P1 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc([C@H]2C[C@H](CO)N[C@@H]2COP(=O)(O)O)cc1
InChIKey: DXYHOMLATOQDGJ-VAMGGRTRSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Activity at human recombinant S1P3 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc([C@@H]2C[C@@H](COP(=O)(O)O)N[C@H]2CO)cc1
InChIKey: DKHSWCUVNLYVPR-UFYCRDLUSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Activity at human recombinant S1P3 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc([C@@H]2C[C@@H](CO)N[C@H]2COP(=O)(O)O)cc1
InChIKey: DXYHOMLATOQDGJ-UFYCRDLUSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Activity at human recombinant S1P3 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1
InChIKey: NBHPRWLFLUBAIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine receptor D2 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cnc2ccccc2c1
InChIKey: QYXQSMNQBJSTTJ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  59 nM (pChEMBL 7.229000091552734)
Descriptors: MW 415.5, ALogP 2.94, HBA 5, HBD 2, PSA 83.02, QED 0.53
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: LHABRXRGDLASIH-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 421.48, ALogP 3.02, HBA 4, HBD 3, PSA 85.92, QED 0.46
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2ccccc2s1
InChIKey: NHABJQWMJCBJAR-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.54, ALogP 3.61, HBA 5, HBD 2, PSA 70.13, QED 0.52
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIKey: NIXKHMFOWNKKTK-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 362.33, ALogP 4.94, HBA 3, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: XDEQHYWMTHWMQF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.28, ALogP 3.85, HBA 5, HBD 1, PSA 89.36, QED 0.62
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: LFWGZXMTCUOPFI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.36, ALogP 4.66, HBA 3, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(C)cc2)cc1
InChIKey: BPQHAKKJCUVPDN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.41, ALogP 5.28, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): O=C(OCC1CCCC(c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SAJYZUZYZMJMOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): COc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: QCKTZIBCJPYKHO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1 expressed in MN9D cells by luciferase reporter gene assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 332.36, ALogP 3.87, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cc2onc(-c3ccccc3)c2c1=O
InChIKey: OVMZTCWKQUHSEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 346.34, ALogP 3.59, HBA 6, HBD 0, PSA 66.49, QED 0.55
Compound (SMILES): c1ccc(-c2oc3ncnc(NC[C@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: XNFHHOXCDUAYSR-GOSISDBHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.44, ALogP 5.15, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: XNFHHOXCDUAYSR-SFHVURJKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) in the presence of [33P]ATP by kinase hotspot assay
Measurement: IC50 = 705.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 371.44, ALogP 5.15, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1
InChIKey: PTILEOLOGGMFCS-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 399.5, ALogP 3.87, HBA 6, HBD 2, PSA 66.22, QED 0.51
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: XNSZHQUDPHATEN-QFIPXVFZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.56, ALogP 5.09, HBA 7, HBD 1, PSA 72.65, QED 0.37
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NC[C@@H]4CCCO4)c23)cc1
InChIKey: YSWLNXFQMMFDFG-DEOSSOPVSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.6, ALogP 5.62, HBA 7, HBD 1, PSA 72.65, QED 0.33
Compound (SMILES): COc1cc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)ccc1OCCN1CCCCC1
InChIKey: IOSKHROQBBQEOB-DEOSSOPVSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.65, ALogP 6.02, HBA 8, HBD 1, PSA 81.88, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc(-c3oc4ncnc(NC[C@@H]5CCCO5)c4c3-c3ccccc3)cc2)CC1
InChIKey: IYUXAJHPXXWFQO-DEOSSOPVSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.62, ALogP 4.9, HBA 7, HBD 1, PSA 66.66, QED 0.4
Compound (SMILES): CCN1CCN(C(=O)c2ccc(-c3oc4ncnc(NC[C@@H]5CCCO5)c4c3-c3ccccc3)cc2)CC1
InChIKey: FACSDOITOHWERB-DEOSSOPVSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 511.63, ALogP 4.93, HBA 7, HBD 1, PSA 83.73, QED 0.38
Compound (SMILES): CN(C)Cc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: NOHFHPIPRSKJQF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.43, ALogP 3.92, HBA 5, HBD 0, PSA 51.27, QED 0.55
Compound (SMILES): c1ccc(-c2c(-c3ccc(N4CCOCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1
InChIKey: YHTSUIXFAAQWLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.6, ALogP 3.71, HBA 8, HBD 2, PSA 78.69, QED 0.41
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4onc(-c5ccccc5)c4c(=O)n3C)cc2)CC1
InChIKey: DGAIEYJJQNSIGM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1 expressed in MN9D cells by luciferase reporter gene assay
Measurement: EC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 414.51, ALogP 3.61, HBA 6, HBD 0, PSA 54.51, QED 0.51
Compound (SMILES): CN1CCOc2cc(-c3oc4ncnc(NCCN5CCNCC5)c4c3-c3ccccc3)ccc21
InChIKey: SWTRMCZKDHCOOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 470.58, ALogP 3.7, HBA 8, HBD 2, PSA 78.69, QED 0.44
Compound (SMILES): c1ccc(-c2c(-c3ccc(CN4CCOCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1
InChIKey: YKMSWECJITXGJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 498.63, ALogP 3.71, HBA 8, HBD 2, PSA 78.69, QED 0.38
Compound (SMILES): O=C(c1ccc(-c2oc3ncnc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1)N1CCCCC1
InChIKey: SXBGVYYYZFBEKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 510.64, ALogP 4.5, HBA 7, HBD 2, PSA 86.53, QED 0.38
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1
InChIKey: HMYOERVFCVBIDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.62, ALogP 3.81, HBA 8, HBD 2, PSA 78.69, QED 0.35
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1
InChIKey: DMZTWOCJNVKCBW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 512.66, ALogP 4.35, HBA 8, HBD 2, PSA 78.69, QED 0.32
Compound (SMILES): COc1cc(-c2oc3ncnc(NCCN4CCNCC4)c3c2-c2ccccc2)ccc1OCCN1CCCCC1
InChIKey: PQXQJSMNKNNINY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 556.71, ALogP 4.75, HBA 9, HBD 2, PSA 87.92, QED 0.27
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NCCC4CCNCC4)c23)cc1
InChIKey: PNGBKTYRDRRBHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 511.67, ALogP 5.83, HBA 7, HBD 2, PSA 75.45, QED 0.28
Compound (SMILES): c1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCCC5)cc4)c(-c4ccccc4)c23)cc1
InChIKey: CYXPHNZJEDAZDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.63, ALogP 6.69, HBA 6, HBD 1, PSA 63.42, QED 0.23
Compound (SMILES): CC(C)(C)Nc1ncnc2oc(-c3ccc(OCCN4CCCC4)cc3)c(-c3ccccc3)c12
InChIKey: GZBRMTRCRSMBNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 456.59, ALogP 6.24, HBA 6, HBD 1, PSA 63.42, QED 0.36
Compound (SMILES): CC(C)Nc1ncnc2oc(-c3ccc(OCCN4CCCC4)cc3)c(-c3ccccc3)c12
InChIKey: SSVDSZIWJBBCNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 442.56, ALogP 5.85, HBA 6, HBD 1, PSA 63.42, QED 0.37
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(O)(C2CC2)CC1
InChIKey: CCEXTQUWIPKZIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 577.12, ALogP 5.67, HBA 5, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): CCCC1(O)CCN(C(=O)OC2(C3CCCC(c4cccc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: APDXGFXHWZTIAN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 579.13, ALogP 6.06, HBA 5, HBD 1, PSA 87.15, QED 0.43
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCC(F)(F)CC2)CC1
InChIKey: HSJXMFJMCVMAKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 640.17, ALogP 6.63, HBA 5, HBD 0, PSA 70.16, QED 0.36
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CCCCC1)C2
InChIKey: GAQORKDLFMWTDF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 630.23, ALogP 6.91, HBA 5, HBD 0, PSA 70.16, QED 0.35
Compound (SMILES): CCC(CO)NC1CC2CCC(C1)N2C(=O)OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XEAMFNQXXHLSLU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 634.21, ALogP 5.79, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CC[C@@H](O)C1)C2
InChIKey: AWDGOLBDZGNTFZ-PIXCRGMLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 632.2, ALogP 5.49, HBA 6, HBD 1, PSA 90.39, QED 0.45
Compound (SMILES): CC1CN(C(=O)OC2(C3CCCC(c4cccc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC(C)N1
InChIKey: UTHMUINLECVICV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 120.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 550.1, ALogP 5.12, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: IRYDPZOKPJBEFP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 566.1, ALogP 4.04, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): C[C@H]1CN(CCO)CCN1C(=O)OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MFDZSGSRFDWNEW-WOEOTAOXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 580.12, ALogP 4.43, HBA 6, HBD 1, PSA 90.39, QED 0.52
Compound (SMILES): C[C@H]1CN(C(C)(CO)CO)CCN1C(=O)OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: RMMNMQOLNRMZRW-HTFLBPPUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 624.18, ALogP 4.18, HBA 7, HBD 2, PSA 110.62, QED 0.45
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: HFCBNESMBVZUHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 622.18, ALogP 6.52, HBA 5, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): C[C@H]1CNCCN1C(=O)OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MZLHBHJWAVLXBF-XWFFHEKESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 153.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 554.06, ALogP 4.87, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): CC(C)N1CCN(C(=O)OC2(C3CCCC(c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: QRUVSTZLYGAOFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 582.11, ALogP 5.6, HBA 5, HBD 0, PSA 70.16, QED 0.44
Compound (SMILES): CCN1CCN(C(=O)OC2(C3CCCC(c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: BPHSGFNDDBHOCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 568.09, ALogP 5.21, HBA 5, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: KKKLWLSGVSXCDO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 584.09, ALogP 4.18, HBA 6, HBD 1, PSA 90.39, QED 0.53
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2cc(F)cc(F)c2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: SMFQFPRZNCDEKA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 623.71, ALogP 6.15, HBA 5, HBD 0, PSA 70.16, QED 0.36
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2cc(F)cc(F)c2)CC1)N1CCN(CCO)CC1
InChIKey: ZVJWWQYNYFOGEZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 585.62, ALogP 3.81, HBA 6, HBD 1, PSA 90.39, QED 0.5
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: CXRWCSARUWEMIF-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 301.31, ALogP 3.69, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CC(C)CC(C)NC(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: YFUMNCQQKHQTNP-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 301.31, ALogP 3.6, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CC1CCCCC1NC(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: XPZGWDIHVMBUMY-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.32, ALogP 3.74, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: JJGHOMRZTGDXDD-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 2298 nM (pChEMBL 5.639999866485596)
Descriptors: MW 313.32, ALogP 3.74, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: NIQWJOUZIXTUMM-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 321.3, ALogP 3.4, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): N#CCCN(C(=O)c1ccc(C(=O)C(F)(F)F)cc1)c1ccccc1
InChIKey: DRWFTKUJICPCNZ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 346.31, ALogP 3.99, HBA 3, HBD 0, PSA 61.17, QED 0.77
Compound (SMILES): CCN(CCC#N)C(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: QJBTUUZXNVZDHZ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 298.26, ALogP 2.81, HBA 3, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NC(CC(C)C)C(=O)O)c1=O
InChIKey: VHRFTKXADAZJCT-UVKLAMSESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 584.71, ALogP 3.95, HBA 8, HBD 4, PSA 167.69, QED 0.23
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCCc2cccs2)c1=O
InChIKey: IYNNJMRCPJPTMI-UXMRNZNESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 580.75, ALogP 4.76, HBA 8, HBD 3, PSA 130.39, QED 0.24
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCc2cc(OC)cc(OC)c2)c1=O
InChIKey: DWGRSJBIHVFBFL-QBHOUYDASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 620.75, ALogP 4.67, HBA 9, HBD 3, PSA 148.85, QED 0.21
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(Nc2ccc3c(c2)OCCO3)c1=O
InChIKey: VIUJQQJJJZNKDP-UXMRNZNESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 604.7, ALogP 4.56, HBA 9, HBD 3, PSA 148.85, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(Nc2nnn[nH]2)c1=O
InChIKey: PSEYKDQFSOGYNR-ZENAZSQFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.61, ALogP 2.3, HBA 10, HBD 4, PSA 184.85, QED 0.25
Compound (SMILES): CCCCCCN(C)CC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(Nc2nnn[nH]2)c1=O.O=C(O)C(F)(F)F
InChIKey: YMQHMWHRGTYISC-KHTASDDNSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 547.66, ALogP 1.79, HBA 11, HBD 4, PSA 188.09, QED 0.22
Compound (SMILES): c1ccc(-c2oc3nccc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: BDRDZIHCMNAENW-IBGZPJMESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 370.45, ALogP 5.75, HBA 4, HBD 1, PSA 47.29, QED 0.49
Compound (SMILES): c1ccc(-c2oc3nccc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1
InChIKey: QUIQCYFSBGOBKE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 398.51, ALogP 4.48, HBA 5, HBD 2, PSA 53.33, QED 0.5
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: WLKGPIPZNVLVAM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 527.67, ALogP 4.19, HBA 8, HBD 2, PSA 75.03, QED 0.32
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: JPVQIIJQJZQGID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 511.67, ALogP 4.95, HBA 7, HBD 2, PSA 65.8, QED 0.31
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCn4ccnc4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: WYNDNQIGGGWABE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.63, ALogP 4.75, HBA 8, HBD 2, PSA 80.38, QED 0.28
Compound (SMILES): CC(C)N(CCOc1ccc(-c2oc3nccc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1)C(C)C
InChIKey: KNNAWFQMISAWMQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 541.74, ALogP 5.98, HBA 7, HBD 2, PSA 65.8, QED 0.23
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: ZMWKUKIYVSUWAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.7, ALogP 5.34, HBA 7, HBD 2, PSA 65.8, QED 0.29
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCc4ccncc4)c23)cc1
InChIKey: RSRIBZZUPWIEDF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 518.66, ALogP 7.08, HBA 6, HBD 1, PSA 63.42, QED 0.21
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCc4cccnc4)c23)cc1
InChIKey: QKKHXTGUTLRIAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 518.66, ALogP 7.08, HBA 6, HBD 1, PSA 63.42, QED 0.21
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCCn4ccnc4)c23)cc1
InChIKey: JZVXAFREQFUEDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 521.67, ALogP 6.73, HBA 7, HBD 1, PSA 68.35, QED 0.19
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc2oc(=O)[nH]c12
InChIKey: MARRFCXGCZHDLK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 assessed as inhibition of Ca2+ efflux by FLIPR
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 288.69, ALogP 3.03, HBA 3, HBD 2, PSA 75.1, QED 0.76
Compound (SMILES): CN1CCN(c2cccc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc23)CC1
InChIKey: RWBAALSQDXRHFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytrytamine from human 5HT1B receptor expressed in HEK293 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 434.93, ALogP 4.87, HBA 6, HBD 0, PSA 54.63, QED 0.45
Compound (SMILES): CC(C)N1CCN(C2CCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)CC1
InChIKey: BEXPSWDCLXOHKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytrytamine from human 5HT1B receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 452.99, ALogP 4.98, HBA 6, HBD 0, PSA 54.63, QED 0.53
Compound (SMILES): CC1CC(N2CCN(C3CCc4ccc(OCc5noc(-c6ccc(Cl)cc6)n5)cc43)CC2)CC1C
InChIKey: OUUFVLURDMTSII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytrytamine from human 5HT1B receptor expressed in HEK293 cells
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 507.08, ALogP 6.01, HBA 6, HBD 0, PSA 54.63, QED 0.41
Compound (SMILES): OCC1(N2CCN(C3CCc4ccc(OCc5noc(-c6ccc(Cl)cc6)n5)cc43)CC2)CCCC1
InChIKey: GPSVSZZDAKVKII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytrytamine from human 5HT1B receptor expressed in HEK293 cells
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 509.05, ALogP 4.88, HBA 7, HBD 1, PSA 74.86, QED 0.49
Compound (SMILES): Fc1ccccc1-c1nc(COc2ccc3c(c2)C(N2CCN(C4CCCC4)CC2)CC3)no1
InChIKey: JZTHVDIHEMBRBU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human GlyT2 expressed in HEK293 cells
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 462.57, ALogP 5, HBA 6, HBD 0, PSA 54.63, QED 0.51
Compound (SMILES): OCC1(N2CCN(C3CCc4ccc(OCc5noc(-c6ccccc6F)n5)cc43)CC2)CCCC1
InChIKey: WGLVWBKDRXWYBN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human GlyT2 expressed in HEK293 cells
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 492.6, ALogP 4.36, HBA 7, HBD 1, PSA 74.86, QED 0.53
Compound (SMILES): OCC1(NCCCC2CCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)CCCC1
InChIKey: YQSWBGWFQXIBPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytrytamine from human 5HT1B receptor expressed in HEK293 cells
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 482.02, ALogP 5.67, HBA 6, HBD 2, PSA 80.41, QED 0.36
Compound (SMILES): OCC1CCCN(CCCC2CCCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)C1
InChIKey: ISXKOYQKBFARFC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 496.05, ALogP 5.87, HBA 6, HBD 1, PSA 71.62, QED 0.4
Compound (SMILES): OCC1CCCN(CCCC2CCCc3ccc(OCc4noc(-c5ccccc5F)n4)cc32)C1
InChIKey: RSMAUOLRSZMOCD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human GlyT2 expressed in HEK293 cells
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 479.6, ALogP 5.36, HBA 6, HBD 1, PSA 71.62, QED 0.45
Compound (SMILES): OCC1CCCN(CCCC2CCCc3ccc(OCc4ccc(-c5ccccc5F)cn4)cc32)C1
InChIKey: WTXXDQPNIWXLNL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human GlyT2 expressed in HEK293 cells
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 488.65, ALogP 6.37, HBA 4, HBD 1, PSA 45.59, QED 0.38