lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1
InChIKey: UGIONADHPAWLPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1267 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.39, ALogP 2.35, HBA 6, HBD 1, PSA 74.54, QED 0.67
Compound (SMILES): COc1cccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1
InChIKey: WRQSOZOBFWMCFA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 351.41, ALogP 2.82, HBA 4, HBD 1, PSA 67.33, QED 0.79
Compound (SMILES): O=C(C1CCCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: BBBVFULAGTVRET-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.43, ALogP 3.07, HBA 3, HBD 1, PSA 58.1, QED 0.92
Compound (SMILES): CC(C)(C)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: ZKZLZXILFCTSAL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.54, HBA 3, HBD 1, PSA 58.1, QED 0.88
Compound (SMILES): O=C(c1ccco1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: PALIBSLVRQNJMY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 2.4, HBA 4, HBD 1, PSA 71.24, QED 0.79
Compound (SMILES): COc1cc(Cl)nc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1
InChIKey: PAIASQLAAOLZBT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 386.84, ALogP 2.86, HBA 5, HBD 1, PSA 80.22, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1C
InChIKey: QWAPHTZIFRDTHO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 349.43, ALogP 3.42, HBA 3, HBD 1, PSA 58.1, QED 0.77
Compound (SMILES): COc1cc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)ccc1C
InChIKey: WMRDDSTTZQYJLV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.43, ALogP 3.12, HBA 4, HBD 1, PSA 67.33, QED 0.78
Compound (SMILES): COc1cc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)ccc1N
InChIKey: CFJYHRFKXYFAIQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 366.42, ALogP 2.4, HBA 5, HBD 2, PSA 93.35, QED 0.7
Compound (SMILES): O=C(c1ccc2ccoc2c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: GJLYPCJZGHYHKC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.4, ALogP 3.55, HBA 4, HBD 1, PSA 71.24, QED 0.59
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: NIEKONUYMYXIRN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.39, ALogP 2.54, HBA 5, HBD 1, PSA 76.56, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1C
InChIKey: PXRZEQLIIQBDGW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 349.43, ALogP 3.42, HBA 3, HBD 1, PSA 58.1, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: LCYVOEFYCTYIED-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.49, ALogP 4.1, HBA 3, HBD 1, PSA 58.1, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1F
InChIKey: PBMGOQMEIMBYNS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 353.4, ALogP 3.25, HBA 3, HBD 1, PSA 58.1, QED 0.77
Compound (SMILES): O=C(c1ccccc1F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: XQVSZIAJFKIDFG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 339.37, ALogP 2.95, HBA 3, HBD 1, PSA 58.1, QED 0.78
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: PUSXLGUWMXMWAT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.38, ALogP 3.83, HBA 3, HBD 1, PSA 58.1, QED 0.72
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: RAVQNYJAOFRQNV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 389.38, ALogP 3.83, HBA 3, HBD 1, PSA 58.1, QED 0.72
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: VGJUDKZGFJGPIC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.38, ALogP 3.83, HBA 3, HBD 1, PSA 58.1, QED 0.72
Compound (SMILES): COc1cc(C(=O)N2CCC(n3c(=O)oc4ccccc43)CC2)ccc1C
InChIKey: RUCHIAOHJYKSFE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 366.42, ALogP 3.39, HBA 5, HBD 0, PSA 64.68, QED 0.71
Compound (SMILES): COc1cc(C(=O)N2CCC(N3C(=O)Cc4ccccc43)CC2)ccc1C
InChIKey: SOJPBWWACVQBPM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 364.45, ALogP 3.2, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): COc1cc(C(=O)N2CCC(n3c(=O)sc4ccccc43)CC2)ccc1C
InChIKey: YKBYPDVEIPBGBR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.49, ALogP 3.86, HBA 5, HBD 0, PSA 51.54, QED 0.69
Compound (SMILES): COc1cc(C(=O)N2CCC(n3c(=O)[nH]c4c(C)cccc43)CC2)ccc1C
InChIKey: QHWZHMQIWWDVJM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.46, ALogP 3.43, HBA 4, HBD 1, PSA 67.33, QED 0.76
Compound (SMILES): COc1cc(C(=O)N2CCC(n3c(=O)[nH]c4c(C)c(C)ccc43)CC2)ccc1C
InChIKey: DSBPPVMYGBJVQW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 393.49, ALogP 3.74, HBA 4, HBD 1, PSA 67.33, QED 0.74
Compound (SMILES): COc1cc(C(=O)N2CCC(n3c(=O)[nH]c4cc(F)ccc43)CC2)ccc1C
InChIKey: WXKCKYDBENLVEH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.42, ALogP 3.26, HBA 4, HBD 1, PSA 67.33, QED 0.75
Compound (SMILES): COc1cc(C(=O)N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)ccc1C
InChIKey: BTETVZAQUZTEAI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.88, ALogP 3.78, HBA 4, HBD 1, PSA 67.33, QED 0.73
Compound (SMILES): COc1cc(C(=O)N2CCC(n3c(=O)n(C)c4ccccc43)CC2)ccc1C
InChIKey: PRSSCOJIOUDGIF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 379.46, ALogP 3.13, HBA 5, HBD 0, PSA 56.47, QED 0.7
Compound (SMILES): COc1cc(C(=O)N2CCC(n3c(=O)n(C)c4cc(Cl)ccc43)CC2)ccc1C
InChIKey: XONZGVSWLXPKTM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 413.91, ALogP 3.79, HBA 5, HBD 0, PSA 56.47, QED 0.66
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of opioid receptor delta
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(F)cc4c2C[C@@]3(O)[C@H]1C5
InChIKey: TUMHJCRNWJSMQK-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.43, ALogP 2.93, HBA 4, HBD 3, PSA 68.72, QED 0.55
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(Cl)cc4c2C[C@@]3(O)[C@H]1C5
InChIKey: GICZIOLUQMFGBK-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 408.89, ALogP 3.45, HBA 4, HBD 3, PSA 68.72, QED 0.53
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(Br)cc4c2C[C@@]3(O)[C@H]1C5
InChIKey: XIWWCBHODSBFOV-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 453.34, ALogP 3.55, HBA 4, HBD 3, PSA 68.72, QED 0.49
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(I)cc4c2C[C@@]3(O)[C@H]1C5
InChIKey: FQPFKUPUPZAADS-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 500.34, ALogP 3.4, HBA 4, HBD 3, PSA 68.72, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccnc1
InChIKey: UNFZPHVBNJIVHW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.36, ALogP 2.01, HBA 6, HBD 2, PSA 83.33, QED 0.65
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1
InChIKey: LPOIGVZLNWEGJG-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin) using Ac-RYQK(Ac)-AMC as substrate by Fluor de Lys assay
Measurement: IC50 = 12490 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.4, ALogP 2.96, HBA 5, HBD 1, PSA 61.65, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccccc1
InChIKey: CBTLBNSQWKCFPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 312.37, ALogP 2.62, HBA 5, HBD 2, PSA 70.44, QED 0.66
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1
InChIKey: MDKRJVYHNBQWOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 360.85, ALogP 3.61, HBA 5, HBD 1, PSA 61.65, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccc(Cl)cc1
InChIKey: AARDSTBEQZRSQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 346.82, ALogP 3.27, HBA 5, HBD 2, PSA 70.44, QED 0.64
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(F)cc3)c2)CC1
InChIKey: HLSPGBDTBCMRFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 344.39, ALogP 3.1, HBA 5, HBD 1, PSA 61.65, QED 0.67
Compound (SMILES): CC(Nc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIKey: RLTJMSYXAHMHKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 340.43, ALogP 3.52, HBA 5, HBD 1, PSA 61.65, QED 0.67
Compound (SMILES): CC(Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-])c1ccccc1
InChIKey: JQUVGLLRFOSZIX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.4, ALogP 3.18, HBA 5, HBD 2, PSA 70.44, QED 0.65
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(NC(c3ccccc3)c3ccccc3)c2)CC1
InChIKey: RHCKSABVOKGXBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 4489 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.5, ALogP 4.55, HBA 5, HBD 1, PSA 61.65, QED 0.48
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])n1
InChIKey: NHOSMDUPJTUDCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 315.38, ALogP 2.15, HBA 6, HBD 0, PSA 67.44, QED 0.64
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1
InChIKey: JMJWFMJOTXNCFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 301.35, ALogP 1.81, HBA 6, HBD 1, PSA 76.23, QED 0.69
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1
InChIKey: DVVLFHJJRRSZPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 340.43, ALogP 3, HBA 5, HBD 1, PSA 61.65, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCc1ccccc1
InChIKey: LIMYVGPNCAUDCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 326.4, ALogP 2.66, HBA 5, HBD 2, PSA 70.44, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCOc1ccccc1
InChIKey: CMOZNIKQPGDONT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 342.4, ALogP 2.5, HBA 6, HBD 2, PSA 79.67, QED 0.46
Compound (SMILES): COc1ccccc1OCCNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIKey: QTIJSNPVKDJKPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.45, ALogP 2.85, HBA 7, HBD 1, PSA 80.11, QED 0.42
Compound (SMILES): COc1ccc(OCCNc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])cc1
InChIKey: SCKPLTCLZBGLNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 386.45, ALogP 2.85, HBA 7, HBD 1, PSA 80.11, QED 0.42
Compound (SMILES): Cc1ccccc1OCCNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIKey: SVNBKPWXQHGFMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.45, ALogP 3.15, HBA 6, HBD 1, PSA 70.88, QED 0.46
Compound (SMILES): Cc1ccccc1OCCNc1cc(N2CCNCC2)ccc1[N+](=O)[O-]
InChIKey: VXFJHTLURWORGX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.43, ALogP 2.8, HBA 6, HBD 2, PSA 79.67, QED 0.45
Compound (SMILES): Cc1cccc(OCCNc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])c1
InChIKey: YUASKPYMGRGXGC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.45, ALogP 3.15, HBA 6, HBD 1, PSA 70.88, QED 0.46
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(NCCOc3ccc(C(C)(C)C)cc3)c2)CC1
InChIKey: TUMAHXIHYVMANX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.53, ALogP 4.14, HBA 6, HBD 1, PSA 70.88, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCOc1ccc(Cl)cc1
InChIKey: MJYMQPLZJNMTDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 376.84, ALogP 3.15, HBA 6, HBD 2, PSA 79.67, QED 0.44
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(Nn3cccc3)c2)CC1
InChIKey: PNWSCBBGAAPCOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 301.35, ALogP 2.02, HBA 6, HBD 1, PSA 66.58, QED 0.69
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1
InChIKey: PLHTVUFOHHOCSF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.49, ALogP 3.71, HBA 7, HBD 0, PSA 84.51, QED 0.35
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(Oc3ccccc3)c2)CC1
InChIKey: ZCVWLJCGXHEUAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 313.36, ALogP 3.14, HBA 5, HBD 0, PSA 58.85, QED 0.64
Compound (SMILES): COC(=O)c1ccc(N2CCN(C)CC2)cc1NCCc1ccccc1
InChIKey: JXFNOYWXKCDHGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 353.47, ALogP 2.88, HBA 5, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): O=c1[nH]ccc2c3[nH]cnc3c3ccc(F)cc3c12
InChIKey: AJUWESXNTKCWFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 253.24, ALogP 2.7, HBA 2, HBD 2, PSA 61.54, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(C#N)c(NCc3ccccc3)c2)CC1
InChIKey: HZHGVNZFZLEQOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 306.41, ALogP 2.92, HBA 4, HBD 1, PSA 42.3, QED 0.94
Compound (SMILES): CN1CCN(c2ccc(C#N)c(NCc3ccco3)c2)CC1
InChIKey: HHJORYDAHSBCPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 296.37, ALogP 2.52, HBA 5, HBD 1, PSA 55.44, QED 0.94
Compound (SMILES): O=c1[nH]ccc2c3[nH]c(-c4ccccc4)nc3c3ccc(F)cc3c12
InChIKey: RKEVLNISIKYNSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 329.33, ALogP 4.36, HBA 2, HBD 2, PSA 61.54, QED 0.45
Compound (SMILES): O=c1[nH]ccc2c3[nH]c(-c4cccnc4)nc3c3ccc(F)cc3c12
InChIKey: HBUYAUJNLFOQGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 330.32, ALogP 3.76, HBA 3, HBD 2, PSA 74.43, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1NCc1ccccc1
InChIKey: XMRHNDHBZFNIMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 311.43, ALogP 3.06, HBA 4, HBD 1, PSA 27.74, QED 0.92
Compound (SMILES): O=c1[nH]ccc2ccc3ccc(Cl)cc3c12
InChIKey: XSQDWQSZUGGKPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 229.67, ALogP 3.33, HBA 1, HBD 1, PSA 32.86, QED 0.59
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1NCCc1ccccc1
InChIKey: JXZVCMWWCLKOND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 325.46, ALogP 3.1, HBA 4, HBD 1, PSA 27.74, QED 0.88
Compound (SMILES): CN1CCN(c2ccc(OCc3ccccc3)c(NCc3ccccc3)c2)CC1
InChIKey: KGACXFRDNFTJOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 387.53, ALogP 4.63, HBA 4, HBD 1, PSA 27.74, QED 0.64
Compound (SMILES): N#Cc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12
InChIKey: RDBJNHHSUYNJDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 254.68, ALogP 3.21, HBA 2, HBD 1, PSA 56.65, QED 0.63
Compound (SMILES): N#Cc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIKey: VGXKPTQYWRQTLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 299.13, ALogP 3.32, HBA 2, HBD 1, PSA 56.65, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(OCc3ccccc3)c(NCc3ccco3)c2)CC1
InChIKey: LWEJTXFLBPLSDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.49, ALogP 4.22, HBA 5, HBD 1, PSA 40.88, QED 0.67
Compound (SMILES): COC(=O)c1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12
InChIKey: ZCBWAWFZAIIZNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 287.7, ALogP 3.12, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(OCc3ccccc3)c(NCCc3ccccc3)c2)CC1
InChIKey: QFZMKTVOJUEHMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1284 nM (pChEMBL 5.889999866485596)
Descriptors: MW 401.55, ALogP 4.67, HBA 4, HBD 1, PSA 27.74, QED 0.59
Compound (SMILES): COC(=O)c1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIKey: BMQNDDJVDSXULC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.15, ALogP 3.23, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): N#CCCc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12
InChIKey: MXNLDDVHWWRSPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 282.73, ALogP 3.79, HBA 2, HBD 1, PSA 56.65, QED 0.73
Compound (SMILES): COC(=O)c1cc(N2CCN(C)CC2)ccc1NCc1ccccc1
InChIKey: ZPXWYILLXOVRJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1888 nM (pChEMBL 5.71999979019165)
Descriptors: MW 339.44, ALogP 2.84, HBA 5, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): N#CCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIKey: HRHUMNHKFIYYMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 327.18, ALogP 3.9, HBA 2, HBD 1, PSA 56.65, QED 0.73
Compound (SMILES): NCCCc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12
InChIKey: SFDHZYBETWFLFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 286.76, ALogP 3.23, HBA 2, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): NCCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIKey: OPMXQVCSVRUTJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 331.21, ALogP 3.34, HBA 2, HBD 2, PSA 58.88, QED 0.72
Compound (SMILES): CC(=O)N(Cc1ccccc1)c1ccc(N2CCN(C)CC2)cc1N
InChIKey: WYGBQZUNBWZIRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 338.46, ALogP 2.57, HBA 4, HBD 1, PSA 52.81, QED 0.87
Compound (SMILES): NCCc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12
InChIKey: XDMXXMGSHKFEJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 272.74, ALogP 2.84, HBA 2, HBD 2, PSA 58.88, QED 0.7
Compound (SMILES): NCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIKey: LKQJSRFIFDDRIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 317.19, ALogP 2.95, HBA 2, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): O=c1[nH]ccc2cc(CO)c3ccc(Br)cc3c12
InChIKey: PXUXIFXXTBTUKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 304.14, ALogP 2.94, HBA 2, HBD 2, PSA 53.09, QED 0.68
Compound (SMILES): O=c1[nH]ccc2cc(CCO)c3ccc(Br)cc3c12
InChIKey: IRNIFUGFYTZKCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 318.17, ALogP 2.98, HBA 2, HBD 2, PSA 53.09, QED 0.71
Compound (SMILES): CNCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIKey: SMMDMUMQIRYROP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 331.21, ALogP 3.21, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=N\O
InChIKey: OGEXUTDGCILBGP-CZIZESTLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.25, HBA 5, HBD 1, PSA 68.12, QED 0.53
Compound (SMILES): CN(C)CCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIKey: XJKWACVVLUPVGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 345.24, ALogP 3.55, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): NCCCc1cc2cc[nH]c(=O)c2c2ccccc12
InChIKey: LBNJYZFAUIDIPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 252.32, ALogP 2.57, HBA 2, HBD 2, PSA 58.88, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=N\OC
InChIKey: PWBITTVWPSCIIC-XUTLUUPISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.38, ALogP 3.42, HBA 5, HBD 0, PSA 57.12, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=[N+](/C)[O-]
InChIKey: QICWAISYJVZZOZ-XUTLUUPISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 337.38, ALogP 3, HBA 4, HBD 0, PSA 61.6, QED 0.37
Compound (SMILES): N#Cc1ccc2c(CCCN)cc3cc[nH]c(=O)c3c2c1
InChIKey: RMANQLBCCAYXTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 277.33, ALogP 2.44, HBA 3, HBD 2, PSA 82.67, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=[N+](\[O-])CC
InChIKey: VXGHOKQYVZPDMX-LSDHQDQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.4, ALogP 3.39, HBA 4, HBD 0, PSA 61.6, QED 0.36
Compound (SMILES): NCCCc1cc2cc[nH]c(=O)c2c2cc(C(N)=O)ccc12
InChIKey: DAMFMNVMAIDVOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 295.34, ALogP 1.67, HBA 3, HBD 3, PSA 101.97, QED 0.64
Compound (SMILES): NCCc1cc2cc[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIKey: KENNHLCFUAOXCB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 304.35, ALogP 2.57, HBA 3, HBD 3, PSA 87.56, QED 0.51
Compound (SMILES): NCCCc1cc2cc[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIKey: NCDJUOZXHZEKAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 318.38, ALogP 2.96, HBA 3, HBD 3, PSA 87.56, QED 0.51
Compound (SMILES): NCCc1cc2cc[nH]c(=O)c2c2cc(-c3ccn[nH]3)ccc12
InChIKey: WLPRNGUNVGYLOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 304.35, ALogP 2.57, HBA 3, HBD 3, PSA 87.56, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=[N+](\[O-])Cc1ccccc1
InChIKey: IZTWFXHORIFBSE-IMVLJIQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.47, ALogP 4.57, HBA 4, HBD 0, PSA 61.6, QED 0.26
Compound (SMILES): NCCCc1cc2cc[nH]c(=O)c2c2cc(-c3ccn[nH]3)ccc12
InChIKey: ZMVBSUNCHGFMNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 318.38, ALogP 2.96, HBA 3, HBD 3, PSA 87.56, QED 0.51
Compound (SMILES): NCCc1cc2cc[nH]c(=O)c2c2cc(-c3ccc[nH]3)ccc12
InChIKey: WJMPVPWDWSULEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 303.36, ALogP 3.18, HBA 2, HBD 3, PSA 74.67, QED 0.51
Compound (SMILES): NCCCc1cc2cc[nH]c(=O)c2c2cc(-c3ccc[nH]3)ccc12
InChIKey: WSNKYVKDHMGPHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 317.39, ALogP 3.57, HBA 2, HBD 3, PSA 74.67, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc3c(CCCN)cc4cc[nH]c(=O)c4c3c2)cn1
InChIKey: PZVBEVAIDKKIPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 332.41, ALogP 2.97, HBA 4, HBD 2, PSA 76.7, QED 0.56
Compound (SMILES): NCCCc1cc2cc[nH]c(=O)c2c2cc(-c3ccc(CN)cc3)ccc12
InChIKey: OLXNSQUIKOGYDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 357.46, ALogP 3.7, HBA 3, HBD 3, PSA 84.9, QED 0.48
Compound (SMILES): NCCc1cc2cc[nH]c(=O)c2c2cc(-c3ccc(CN4CCOCC4)cc3)ccc12
InChIKey: BMAVNUDMZFXDBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 413.52, ALogP 3.68, HBA 4, HBD 2, PSA 71.35, QED 0.49
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(CCCN)cc3cc[nH]c(=O)c3c2c1
InChIKey: MLSPRXGISWZOPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.47, ALogP 1.86, HBA 4, HBD 3, PSA 91.22, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIKey: DIOHVXFVUSNWHS-BYCLXTJYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.5, ALogP 4.62, HBA 4, HBD 0, PSA 61.6, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2/C1=[N+](/C)[O-]
InChIKey: DWKPGZKNTZARRC-UUDCSCGESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 485.62, ALogP 5.98, HBA 4, HBD 0, PSA 61.6, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIKey: WLPQARRSLMNKTQ-ORIPQNMZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.53, ALogP 5.01, HBA 4, HBD 0, PSA 61.6, QED 0.16
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OC/C=C/c3ccccc3)cc2/C1=[N+](/C)[O-]
InChIKey: JNEKKRPEDXNPKN-BRCFUMFKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.51, ALogP 5.09, HBA 4, HBD 0, PSA 61.6, QED 0.22
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CCC(CNS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1
InChIKey: XVLHYYDPWZHOLN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 513.06, ALogP 3.93, HBA 5, HBD 1, PSA 82.61, QED 0.54
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CCC(CNS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: KQUYLEOONKODJN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 478.62, ALogP 3.28, HBA 5, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CCC(CNS(=O)(=O)/C=C/c2cccc(Cl)c2)C1
InChIKey: ZUYVIOMDCLIRQS-OQLLNIDSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 489.04, ALogP 3.39, HBA 5, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIKey: ICVLCCAYGDMLCQ-SJCQXOIGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 455.55, ALogP 5.4, HBA 4, HBD 0, PSA 61.6, QED 0.14
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CCC(CNS(=O)(=O)/C=C/c2ccc(Cl)cc2)C1
InChIKey: XHXZUIDOGUXHJF-MHWRWJLKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 489.04, ALogP 3.39, HBA 5, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CCC(CNS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1
InChIKey: FWUAARYYKDCMJP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 519.09, ALogP 3.99, HBA 6, HBD 1, PSA 82.61, QED 0.53
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CCC(CNS(=O)(=O)/C=C/c2ccc(Br)s2)C1
InChIKey: YEBAGUYJYNTFNJ-RIYZIHGNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 539.52, ALogP 3.56, HBA 6, HBD 1, PSA 82.61, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(CC)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIKey: AWXDDUOJJDJOJB-WJTDDFOZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.48, ALogP 4.37, HBA 4, HBD 0, PSA 61.6, QED 0.22
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2ccc(Br)s2)C1
InChIKey: YEBAGUYJYNTFNJ-AAKUMTKESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 539.52, ALogP 3.56, HBA 6, HBD 1, PSA 82.61, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(C(CC)CC)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIKey: PMYYIXYOXRQKDF-BYCLXTJYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.56, ALogP 5.39, HBA 4, HBD 0, PSA 61.6, QED 0.16
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2ccc(Cl)s2)C1
InChIKey: ASCJOLCTLQNNHH-AAKUMTKESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 495.07, ALogP 3.45, HBA 6, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(c2ccsc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIKey: AVQMMWKPEULFDO-IMVLJIQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 447.56, ALogP 5.07, HBA 5, HBD 0, PSA 61.6, QED 0.16
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CC[C@H](CNS(=O)(=O)/C=C/c2ccc(Cl)s2)C1
InChIKey: ASCJOLCTLQNNHH-LEHPZIBWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.07, ALogP 3.45, HBA 6, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(c2ccoc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIKey: XNTMLZUPHJCKBD-IMVLJIQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.49, ALogP 4.6, HBA 5, HBD 0, PSA 74.74, QED 0.17
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2ccc(-c3ccc(Cl)s3)s2)C1
InChIKey: NMADZMIBEVCFDZ-XLCPLWEUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 577.2, ALogP 5.18, HBA 7, HBD 1, PSA 82.61, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(c2ncc[nH]2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIKey: IMIUXOYPGQWAHG-WEMUOSSPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.49, ALogP 3.73, HBA 5, HBD 1, PSA 90.28, QED 0.19
Compound (SMILES): NCCCc1cc2c(Br)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIKey: QVNAEWDNNFUYSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 397.28, ALogP 3.73, HBA 3, HBD 3, PSA 87.56, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(c2ccc(C)cc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIKey: WARCQRUDTKMDFQ-SJCQXOIGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in NIH3T3 cells by GAL4 transactivation assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 455.55, ALogP 5.31, HBA 4, HBD 0, PSA 61.6, QED 0.15