lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1CCN(C(=O)c2ccc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)cc2Cl)CC1
InChIKey: BZBBQXMBSCKMNN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 465.95, ALogP 4.08, HBA 7, HBD 2, PSA 100.44, QED 0.46
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCCNCC3)c(Cl)c2)n1
InChIKey: DAIZZWZDMLDKTD-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 450.93, ALogP 3.26, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3(C)C)c(Cl)c2)n1
InChIKey: PIFIUSSWDVBNHK-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 464.96, ALogP 3.65, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3ncn2c31
InChIKey: HCOFDHMYUHQATQ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry in the presence of 2 uM BSA
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 352.39, ALogP 2.43, HBA 6, HBD 1, PSA 78.69, QED 0.34
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC34CC4)c(Cl)c2)n1
InChIKey: SKDYZXWYDRSLQY-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 462.95, ALogP 3.4, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC(C)(C)C3)c(Cl)c2)n1
InChIKey: FNZJYDYAQSDVIG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 464.96, ALogP 3.65, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC4(CC4)C3)c(Cl)c2)n1
InChIKey: MREXTQDSRCXTPN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.95, ALogP 3.4, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3C[C@H]4CC[C@@H]3CN4)c(Cl)c2)n1
InChIKey: KXEVSPQLDCBMPG-IAGOWNOFSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 462.95, ALogP 3.4, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3C[C@H]4CC[C@@H](C3)N4)c(Cl)c2)n1
InChIKey: JDWRBLXGJZCOBR-CALCHBBNSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 462.95, ALogP 3.4, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): CC1(C)CNCCN1C(=O)c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl
InChIKey: MEQKJTZVPMNRIL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491, ALogP 4.22, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCNCC12CC2
InChIKey: FVHDMSVWNIOSFF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 488.98, ALogP 3.97, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): CC1(C)CN(C(=O)c2ccc(Nc3nc(C4CC4)cn4c(-c5cn[nH]c5)cnc34)cc2Cl)CCN1
InChIKey: QODQEZHGGGAGFQ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 491, ALogP 4.22, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCNC2(CC2)C1
InChIKey: PKUNWOUAVLHPIJ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 488.98, ALogP 3.97, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1C[C@H]2CC[C@@H]1CN2
InChIKey: ZCIUSITUWMIQKV-QZTJIDSGSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 488.98, ALogP 3.97, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1C[C@H]2CC[C@@H](C1)N2
InChIKey: MDTVHFCFGLWPLA-HDICACEKSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 488.98, ALogP 3.97, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCOCC1
InChIKey: WMGUFRGUWSBJIK-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 463.93, ALogP 3.87, HBA 7, HBD 2, PSA 100.44, QED 0.47
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)cc2Cl)n1
InChIKey: VYLRBDWVLQUOKR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.91, ALogP 2.87, HBA 7, HBD 3, PSA 103.24, QED 0.45
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(Cl)c1)N1CCNCC1
InChIKey: IUUXPGJNFRDNNJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.95, ALogP 3.44, HBA 7, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2Cl)n1
InChIKey: SRILLIICMJWIDH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.89, ALogP 3.3, HBA 7, HBD 2, PSA 100.44, QED 0.51
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(Cl)c1)N1CCOCC1
InChIKey: VNRMUUKYYAXBAO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.93, ALogP 3.87, HBA 7, HBD 2, PSA 100.44, QED 0.47
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)cc2F)n1
InChIKey: OOGMREBBHKGEMT-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 420.45, ALogP 2.36, HBA 7, HBD 3, PSA 103.24, QED 0.47
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(F)c1)N1CCNCC1
InChIKey: ZEZGZTLWRQKVFN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.49, ALogP 2.92, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2F)n1
InChIKey: FVUJKLFPRPTFJK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.44, ALogP 2.78, HBA 7, HBD 2, PSA 100.44, QED 0.53
Compound (SMILES): O=C1Nc2ccccc2C1CCCCN1CCN(c2ccccc2)CC1
InChIKey: LYGQIGIJXNWACG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 349.48, ALogP 3.71, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): O=C1Nc2cc(F)ccc2C1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FMLRXMFPOCCESX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 401.91, ALogP 4.51, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2c1cc(Cl)c(F)c2Cl
InChIKey: WQRIKLAVPYIJON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 498.86, ALogP 6.38, HBA 3, HBD 1, PSA 35.58, QED 0.36
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(F)c1)N1CCOCC1
InChIKey: YLOQNKKMSVHVDC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.47, ALogP 3.35, HBA 7, HBD 2, PSA 100.44, QED 0.49
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3(C)C)cc2F)n1
InChIKey: NOSOFFHRLGZNDK-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 448.51, ALogP 3.13, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): CC1(C)CNCCN1C(=O)c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(F)c1
InChIKey: NLDJVGMNPDKWFL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 474.54, ALogP 3.7, HBA 7, HBD 3, PSA 103.24, QED 0.41
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC(C)(C)C3)cc2F)n1
InChIKey: LDQVLKOHPKFODX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 448.51, ALogP 3.13, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): CC1(C)CN(C(=O)c2ccc(Nc3nc(C4CC4)cn4c(-c5cn[nH]c5)cnc34)c(F)c2)CCN1
InChIKey: VQUVLPVWCDXSOK-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 < 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 474.54, ALogP 3.7, HBA 7, HBD 3, PSA 103.24, QED 0.41
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: UXHHASKNWWRBLI-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.91, ALogP 2.87, HBA 7, HBD 3, PSA 103.24, QED 0.45
Compound (SMILES): Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(OCCN2CCCC2)nc1
InChIKey: UBAJSVZYTYHQSD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 422.41, ALogP 2.24, HBA 7, HBD 2, PSA 102.06, QED 0.63
Compound (SMILES): COCCN1CCN(c2ccc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)cn2)CC1
InChIKey: WHYNFCSKHARUNG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 451.45, ALogP 1.54, HBA 8, HBD 2, PSA 105.3, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N(CCC(F)(F)F)c1ccc(O)cc1
InChIKey: RMLDUHAMOFYZJD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 361.34, ALogP 3.25, HBA 4, HBD 2, PSA 77.84, QED 0.86
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N1[C@@H]2CC[C@H]1C[C@H](CO)C2
InChIKey: PJRCWIAFIRVEAJ-CNDDSTCGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 297.38, ALogP 1.32, HBA 4, HBD 2, PSA 77.84, QED 0.88
Compound (SMILES): CN(CC(C)(O)c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: JWCFWKZDHJGUMW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 321.4, ALogP 1.92, HBA 4, HBD 2, PSA 77.84, QED 0.88
Compound (SMILES): CC(C)N(CC(C)(O)c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: CMKSCKCUAREBBC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 > 2610 nM (pChEMBL 5.583000183105469)
Descriptors: MW 349.45, ALogP 2.7, HBA 4, HBD 2, PSA 77.84, QED 0.84
Compound (SMILES): CCCCN(CC(C)(O)c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: XLGJKKNASXOOKD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 363.48, ALogP 3.09, HBA 4, HBD 2, PSA 77.84, QED 0.76
Compound (SMILES): CC(O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: GYHSDCAQMDKVKI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 347.44, ALogP 2.45, HBA 4, HBD 2, PSA 77.84, QED 0.84
Compound (SMILES): C[C@](O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: GYHSDCAQMDKVKI-SFHVURJKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 347.44, ALogP 2.45, HBA 4, HBD 2, PSA 77.84, QED 0.84
Compound (SMILES): C[C@@](O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: GYHSDCAQMDKVKI-GOSISDBHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 > 4560 nM (pChEMBL 5.341000080108643)
Descriptors: MW 347.44, ALogP 2.45, HBA 4, HBD 2, PSA 77.84, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N(CC(O)(c1ccccc1)C(F)(F)F)C1CC1
InChIKey: ZOLOAWKFEBAUGC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 > 2680 nM (pChEMBL 5.572000026702881)
Descriptors: MW 401.41, ALogP 3, HBA 4, HBD 2, PSA 77.84, QED 0.78
Compound (SMILES): CCCCC(O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: LTHLLNWDSVMNLD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 > 6510 nM (pChEMBL 5.185999870300293)
Descriptors: MW 389.52, ALogP 3.62, HBA 4, HBD 2, PSA 77.84, QED 0.69
Compound (SMILES): CC(O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccccc1F
InChIKey: CDWQVKCIKWCXMQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 2.59, HBA 4, HBD 2, PSA 77.84, QED 0.82
Compound (SMILES): CC(O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1c(F)cccc1F
InChIKey: HQFAKOFDCPYPMP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 383.42, ALogP 2.73, HBA 4, HBD 2, PSA 77.84, QED 0.8
Compound (SMILES): CC(O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1cc[nH]n1
InChIKey: RIXVEKJKCQNAHN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 1.18, HBA 5, HBD 3, PSA 106.52, QED 0.73
Compound (SMILES): CC(O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: FYFGRWOQQRABOK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK cells co-expressing beta-lactamase after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 > 4800 nM (pChEMBL 5.318999767303467)
Descriptors: MW 363.44, ALogP 2.16, HBA 5, HBD 3, PSA 98.07, QED 0.73
Compound (SMILES): COc1ccc(-n2c(C)nc3c(NC(C4CC4)C4CC4)nc(C)nc32)cc1
InChIKey: QKPKNTCVFVGSEU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human CRF1 receptor expressed in CHO cells
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 363.47, ALogP 4.04, HBA 6, HBD 1, PSA 64.86, QED 0.72
Compound (SMILES): Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: LUSYJWLAUDXJHL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human CRF1 receptor expressed in CHO cells
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.45, ALogP 4.63, HBA 6, HBD 1, PSA 64.86, QED 0.63
Compound (SMILES): Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(OC(F)F)cc3Cl)c2n1
InChIKey: DLFAZYMHUGUADW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human CRF1 receptor expressed in CHO cells
Measurement: Kd = 0.373 nM (pChEMBL 9.430000305175781)
Descriptors: MW 433.89, ALogP 5.29, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): COc1cc(OC(F)F)ccc1-n1c(C)nc2c(NC(C3CC3)C3CC3)nc(C)nc21
InChIKey: XCBGBGCTCSPORT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human CRF1 receptor expressed in CHO cells
Measurement: Kd = 0.291 nM (pChEMBL 9.539999961853027)
Descriptors: MW 429.47, ALogP 4.64, HBA 7, HBD 1, PSA 74.09, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: XLQOVPAFVSHLGV-VFWMWCIBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of human alpha7 nAChR expressed in Xenopus oocytes assessed as inhibition of Ach-evoked current after 5 mins by voltage-clamp technique
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1570.83
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCN)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: HFRQHSFQIRQETC-XWEVEMRCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 512.78, ALogP 5.4, HBA 4, HBD 3, PSA 92.42, QED 0.47
Compound (SMILES): CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: LXHAZNJVVVBJIF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.91, ALogP 3.65, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): COC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: BKJSIODGIVFGTL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.92, ALogP 3.78, HBA 7, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): CC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: QWHITGKBRLEYSC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.92, ALogP 3.56, HBA 6, HBD 0, PSA 67.15, QED 0.63
Compound (SMILES): CS(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: WTDORPHQLSCAEW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.98, ALogP 2.97, HBA 7, HBD 0, PSA 84.22, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1)C2
InChIKey: HOWZRGMUXMOUAI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.48, ALogP 4.66, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1)C2
InChIKey: DDQNBVZKZXCOQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.47, ALogP 4.06, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1)C2
InChIKey: WWBXWWWAZYGPBG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 419.96, ALogP 4.36, HBA 4, HBD 1, PSA 66.06, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2CC[C@@H](c3ccccc3)C1Cc1[nH]ncc12
InChIKey: ZVMAHZWUDYKAJT-RPCJCACASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.48, ALogP 4.66, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2CC[C@@H](c3ccccc3)C1c1cn[nH]c1C2
InChIKey: COGPSDSDJBWMRQ-JGCRXCKMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.48, ALogP 4.66, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1F)C2
InChIKey: KYMTURMJKPIJCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.46, ALogP 4.2, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1cccc(F)c1)C2
InChIKey: HWZSDECUKARGIQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 466.46, ALogP 4.2, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(F)cc1)C2
InChIKey: TXILJKJKOYLCFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.46, ALogP 4.2, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): O=C1OCCN1c1ccc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HIRONKBRYBENQL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 532.54, ALogP 4.62, HBA 5, HBD 1, PSA 95.6, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-n3ccnc3)cc1)C2
InChIKey: RDNMKSJCMCSZGD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 513.55, ALogP 4.85, HBA 5, HBD 1, PSA 83.88, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-c3cncs3)cc1)C2
InChIKey: HNLSEAHZKDLOFU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 530.6, ALogP 5.79, HBA 5, HBD 1, PSA 78.95, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: BKTXASGLTRKYKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 504.53, ALogP 4.62, HBA 4, HBD 2, PSA 95.16, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(c1nc3ccccc3[nH]1)C2
InChIKey: JPQZUJGQGYTZPT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 6817 nM (pChEMBL 5.170000076293945)
Descriptors: MW 453.96, ALogP 4.17, HBA 4, HBD 2, PSA 94.74, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1cccnc1)C2
InChIKey: KDNVMLRNFBKRHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 448.47, ALogP 4.06, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): Cc1cnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)o1
InChIKey: LEBFIEKFLKFSDA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 453.45, ALogP 3.35, HBA 6, HBD 1, PSA 104.98, QED 0.65
Compound (SMILES): Cc1cnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)s1
InChIKey: LFEROJSQMPEGCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 1999 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.51, ALogP 3.82, HBA 6, HBD 1, PSA 91.84, QED 0.63
Compound (SMILES): Cc1nnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: CUGHGQZFDYOJGX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 2262 nM (pChEMBL 5.650000095367432)
Descriptors: MW 435.96, ALogP 3.46, HBA 6, HBD 1, PSA 91.84, QED 0.68
Compound (SMILES): Cc1noc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: ROCXIAVBNAMBLQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.89, ALogP 2.99, HBA 6, HBD 1, PSA 104.98, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1nc(C(F)(F)F)cs1)C2
InChIKey: SZVWQZIZRCBQFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 523.48, ALogP 4.53, HBA 6, HBD 1, PSA 91.84, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(c1csnn1)C2
InChIKey: REEPZLFUFBRGRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.94, ALogP 3.15, HBA 6, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1nc[nH]n1)C2
InChIKey: GFLCDRXRUKOTNK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 7106 nM (pChEMBL 5.150000095367432)
Descriptors: MW 438.44, ALogP 2.78, HBA 5, HBD 2, PSA 107.63, QED 0.65
Compound (SMILES): CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1
InChIKey: QTGAJCQTLIRCFL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.32, ALogP 1.89, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
InChIKey: JHDKZFFAIZKUCU-ZRDIBKRKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIKey: SRJIECKMPIRMJJ-UHFFFAOYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Inhibition of FITC-tagged human CD4 expressed in human SUP-T1 cells after 72 hrs by FACS analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 581.8, ALogP 4.84, HBA 5, HBD 0, PSA 78, QED 0.39
Compound (SMILES): CN1CCC[C@H]1CCn1ccc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: ZPYXFXHKINDFBM-KRWDZBQOSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.51, ALogP 4.22, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccccc1
InChIKey: NFNYZLRYJMHHBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 459.64, ALogP 4.38, HBA 5, HBD 1, PSA 53.4, QED 0.48
Compound (SMILES): CN1CCCC1CCn1ccc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: ZPYXFXHKINDFBM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.51, ALogP 4.22, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CCc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1
InChIKey: HCGQCONLMOZSLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 486.45, ALogP 4.6, HBA 5, HBD 1, PSA 53.4, QED 0.53
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1
InChIKey: JXNOGBVEQNMHDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 486.45, ALogP 4.74, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(OC)cc1
InChIKey: DXQCCZNEUHNYEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 503.69, ALogP 4.7, HBA 6, HBD 1, PSA 62.63, QED 0.41
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: ONVKKRDCLORHEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 475.64, ALogP 4.06, HBA 6, HBD 1, PSA 62.63, QED 0.5
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(C[C@@H](O)CNC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2C)CC1
InChIKey: NVCPMQGMUOQYGP-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 562.09, ALogP 4.86, HBA 6, HBD 2, PSA 73.63, QED 0.32
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccc4Cl)c3C)CC2)c1C
InChIKey: QGDLULRBFVJDIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.06, ALogP 4.7, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccc(Cl)cc1
InChIKey: ZYRAIIWLKDYELQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 494.08, ALogP 5.04, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(OC)cc1
InChIKey: WVYVQPDAOPUYBM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 519.69, ALogP 3.67, HBA 7, HBD 2, PSA 82.86, QED 0.43
Compound (SMILES): N/C(=N\c1ccc2ccn(CCN3CCCCC3)c2c1)c1cccs1
InChIKey: FKCNYVLXQRSYPN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 352.51, ALogP 4.23, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1
InChIKey: ILGBEANMYUWLKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 514.5, ALogP 5.38, HBA 5, HBD 1, PSA 53.4, QED 0.39