lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)C1c2ccccc2-c2ccccc21
InChIKey: LEYJMVDNPXDXSO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 225.25, ALogP 2.3, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIKey: HORXBWNTEDOVKN-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 514.53, ALogP 5.36, HBA 7, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): O=C(NO)C1[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIKey: LYQRBPKRGYGRBC-ZIAGYGMSSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 253.3, ALogP 2.69, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C(NO)[C@@H]1[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIKey: LYQRBPKRGYGRBC-FICVDOATSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 253.3, ALogP 2.69, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C(NO)[C@H]1C[C@H]1c1ccccc1
InChIKey: QCZUQSWZNXVMLT-IUCAKERBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.2, ALogP 1.3, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(NO)[C@H]1C[C@@H]1c1ccccc1
InChIKey: QCZUQSWZNXVMLT-BDAKNGLRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.2, ALogP 1.3, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CC1(C)CN(c2ccc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2)C1
InChIKey: YSGJDZUBEJPAQY-GUDVDZBRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.44, ALogP 3.54, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(N2CC3(COC3)C2)cc1
InChIKey: YJQZJJWJCFWGMO-GUDVDZBRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.42, ALogP 2.53, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(N2CCC(F)(F)C2)cc1
InChIKey: VJLWXMRFMHLDQI-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.39, ALogP 3.53, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cccnn2)cc1
InChIKey: BHXISYYBPBULKV-GUDVDZBRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.38, ALogP 3.15, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cncnc2)cc1
InChIKey: RUTKLVXFAATEKA-GUDVDZBRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.38, ALogP 3.15, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncccn2)cc1
InChIKey: OXSICLGZGMRVMF-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.38, ALogP 3.15, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: QHCRWOYXPXJUJS-KZNAEPCWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)Arg-Gly-Lys(Ac) as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 349.37, ALogP 3.29, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cccc(-c2ncc(F)cn2)c1
InChIKey: HTJUXGFUOHWOLU-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.37, ALogP 3.29, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): Cn1ccnc1-c1ccc([C@H]2[C@H](C(=O)NO)[C@@H]2c2ccccc2)cc1
InChIKey: GBGPACXMYDEVFM-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.39, ALogP 3.09, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): Cc1cnc(-c2ccc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2)[nH]1
InChIKey: WYVIUYWRSQDWCQ-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.39, ALogP 3.39, HBA 3, HBD 3, PSA 78.01, QED 0.51
Compound (SMILES): Cc1cnc(-c2ccc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2F)[nH]1
InChIKey: FGLFPBNDHWBRRY-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.38, ALogP 3.53, HBA 3, HBD 3, PSA 78.01, QED 0.5
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncco2)cc1
InChIKey: MGJSXLNXMNGWKC-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1
InChIKey: PYWCXCBMYMFPTR-KZNAEPCWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1C1CCCC1
InChIKey: RWFKGNPIEAZMNM-MGPQQGTHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.32, ALogP 2.71, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): Cn1cc([C@H]2[C@H](C(=O)NO)[C@@H]2c2ccccc2)cn1
InChIKey: KKEQSTLHUXMHBH-JHJVBQTASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length HDAC2 using (Ac)Arg-Gly-Lys(Ac) as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 257.29, ALogP 1.42, HBA 4, HBD 2, PSA 67.15, QED 0.65
Compound (SMILES): Cc1cnc([C@H]2[C@H](C(=O)NO)[C@@H]2c2ccccc2)s1
InChIKey: STEPZNNSCVAGHF-QJPTWQEYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.35, ALogP 2.45, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](Cc3ccc4ccccc4c3)N(CCc3cccc(Br)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QZSFQPHEUVUELH-JHOUSYSJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 720.59, ALogP 8.24, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): C(=C/c1ccccc1)\C[N+]1(C/C=C/c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: QXZCSGDPXZSPCP-IWGRKNQJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay in presence of GSH
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.7, ALogP 7.34, HBA 1, HBD 0, PSA 3.24, QED 0.22
Compound (SMILES): Nc1ncnc2[nH]c(C(F)(F)F)nc12
InChIKey: LMWFSHBVFKCMHW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay in presence of GSH
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 203.13, ALogP 0.95, HBA 4, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1
InChIKey: NGQPRVWTFNBUHA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells assessed as reduction in NAD level after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 423.54, ALogP 4.11, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cccnc4)cc3)cc2)CC1
InChIKey: SQVTVTGQSWPKQE-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Inhibition of Trypanosoma cruzi Tulahuen C4 CYP51 expressed in Escherichia coli HMS174 using [3H]-sterol as substrate in presence of NADPH by reversed phase HPLC analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 465.58, ALogP 2.56, HBA 6, HBD 2, PSA 94.64, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N(C)C)cc1)n2CCO
InChIKey: DGJWFIOKCCVGQF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741) after 45 mins by fluorescence assay
Measurement: IC50 = 58430 nM (pChEMBL 4.230000019073486)
Descriptors: MW 353.42, ALogP 2.94, HBA 6, HBD 1, PSA 67.59, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCCCC3)cc1)n2CCO
InChIKey: PQQQPAYMBCNDDQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741) after 45 mins by fluorescence assay
Measurement: IC50 = 74520 nM (pChEMBL 4.130000114440918)
Descriptors: MW 393.49, ALogP 3.86, HBA 6, HBD 1, PSA 67.59, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n2CCO
InChIKey: BYLOTUBHVKSTKM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741) after 45 mins by fluorescence assay
Measurement: IC50 = 80110 nM (pChEMBL 4.099999904632568)
Descriptors: MW 354.36, ALogP 2.6, HBA 7, HBD 1, PSA 82.81, QED 0.71
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cnccc12
InChIKey: IUSRBIIIVXBAOM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 553.63, ALogP 7.16, HBA 5, HBD 2, PSA 69.73, QED 0.35
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccnc12
InChIKey: RAJKAZRMMIHROW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 553.63, ALogP 7.16, HBA 5, HBD 2, PSA 69.73, QED 0.35
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccncc12
InChIKey: DMPKKWVGKRHQJC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 553.63, ALogP 7.16, HBA 5, HBD 2, PSA 69.73, QED 0.35
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ncccc12
InChIKey: XQCHWYOVCSDOGG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 553.63, ALogP 7.16, HBA 5, HBD 2, PSA 69.73, QED 0.35
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CCN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: INFBWUAALLMHAI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 566.67, ALogP 8.15, HBA 4, HBD 2, PSA 56.84, QED 0.33
Compound (SMILES): CC(C)(C)CN1CCCC2(C1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: MKZHQZOOENCXQI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 552.64, ALogP 7.76, HBA 4, HBD 2, PSA 56.84, QED 0.34
Compound (SMILES): CC(C)(C)CN1CCC2(C1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: ZRQYABBZGJNCMK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 538.61, ALogP 7.37, HBA 4, HBD 2, PSA 56.84, QED 0.36
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: WURIHODUDPKSRI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.41, ALogP 4.4, HBA 3, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): O=C(c1ccc(SC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: AAADMRIIAVPPNA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 454.47, ALogP 5.11, HBA 3, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: VMZMQIKERMDXRW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 422.41, ALogP 4.52, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: CRDBYVUBLWCGEO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.41, ALogP 4.52, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: CTTZSRMQXNNSPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 423.3, ALogP 4.81, HBA 2, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: LPXNUMDNWPMNAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 390.39, ALogP 3.78, HBA 2, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: RDSYLVNSMMDBBS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Negative allosteric modulation of rat muscarinic acetylcholine receptor M4 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.39, ALogP 3.78, HBA 2, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: FWUFMISWASOTGU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 472.85, ALogP 5.05, HBA 3, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): O=C(c1ccc(SC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: TUWOHVZVKLZGPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 488.92, ALogP 5.76, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: NOVZTKTWDTYGSQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 456.85, ALogP 5.17, HBA 2, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: BOSZWYAVWFNAQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 456.85, ALogP 5.17, HBA 2, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: GXBAKXRLQAPKEE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.83, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C(c1ccc(SC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1
InChIKey: OIHBMGXWZIMFLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.46, ALogP 5.25, HBA 3, HBD 0, PSA 40.62, QED 0.39
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(F)cc1
InChIKey: KKHZJKYPKPPRFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.4, ALogP 4.66, HBA 2, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: OPWXVHRRLUSTAN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 452.43, ALogP 4.71, HBA 3, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(SC(F)(F)F)cc2)cc1
InChIKey: DVXPRBDTIUPUFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 468.5, ALogP 5.42, HBA 3, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)cc(F)c2)cc1
InChIKey: ZNSZNBBRVKGKST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 404.42, ALogP 4.09, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): Cc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1
InChIKey: OWZQDLAVFYAYEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 404.42, ALogP 4.09, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1
InChIKey: GXBAKXRLQAPKEE-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 424.83, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C(O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: ZASUYZQUSFFDOQ-AACQVBLVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Imipramin from human NET after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 523.15, ALogP 4.26, HBA 2, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): O=C(OCCF)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: CJJUYQAVCJRKRK-KOSPPIAVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Imipramin from human NET after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 569.2, ALogP 4.69, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(=O)NCCO
InChIKey: HAJRPRNVKQUDLM-AUSIDOKSSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 455.62, ALogP 4.27, HBA 5, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCNS(C)(=O)=O
InChIKey: NYLCBPKYJLDJQH-DENIHFKCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 475.68, ALogP 4.71, HBA 5, HBD 1, PSA 72.47, QED 0.42
Compound (SMILES): Cc1cc(-c2noc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)n2)cc(C)c1OC[C@@H](O)CO
InChIKey: NQUVKYCTZGYLRA-KVSKMBFKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 440.57, ALogP 4.42, HBA 7, HBD 2, PSA 88.61, QED 0.59
Compound (SMILES): Cc1cc(-c2nc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)no2)cc(C)c1OC[C@@H](O)CO
InChIKey: PADINSMRACGWMQ-KVSKMBFKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 440.57, ALogP 4.42, HBA 7, HBD 2, PSA 88.61, QED 0.59
Compound (SMILES): Cc1cc(-c2nnc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)o2)cc(C)c1OCC(O)CO
InChIKey: KIBFXAUDRMTBKU-GERZZCHPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 440.57, ALogP 4.42, HBA 7, HBD 2, PSA 88.61, QED 0.59
Compound (SMILES): Cc1cc(-c2cnc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)o2)cc(C)c1OCC(O)CO
InChIKey: KHXVVMHMZXQFIQ-QHNQYTFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.58, ALogP 5.02, HBA 6, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): Cc1cc(-c2nnc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)s2)cc(C)c1OCC(O)CO
InChIKey: BVKWUADJQMDJDV-GERZZCHPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 456.63, ALogP 4.89, HBA 7, HBD 2, PSA 75.47, QED 0.55
Compound (SMILES): Cc1cc(-c2cnc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)s2)cc(C)c1OCC(O)CO
InChIKey: ZGHBVTWUOFLNOW-QHNQYTFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 455.65, ALogP 5.49, HBA 6, HBD 2, PSA 62.58, QED 0.52
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)C2CC2)CC1
InChIKey: AEAIMKHDOZJTIU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 354.41, ALogP 0.94, HBA 4, HBD 1, PSA 86.37, QED 0.89
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)c2cccs2)CC1
InChIKey: YMIQFFBYZDVYBQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 396.47, ALogP 1.9, HBA 5, HBD 1, PSA 86.37, QED 0.73
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIKey: NLWNHSURVPSVNJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 379.42, ALogP 1.17, HBA 4, HBD 2, PSA 102.16, QED 0.71
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: RVVWRWXVZJUBNU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 408.43, ALogP 1.98, HBA 4, HBD 1, PSA 86.37, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: PZRKVFRFFXYHLC-WJEISLPKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 1789.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: YLKHLNBBLXCREP-RKSJCQKQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 1706.93
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: PSTCYHWGYLNTCY-IXMPYJESSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1682.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: BKBOHGWOOAWOGT-OWWRUJIXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1763.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: ZNQJATJYRLHMEV-OWWRUJIXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1763.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: DHQVSWLJWYUJET-OIMILWGFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1705.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: NEDGSWCZIABEGN-IXMPYJESSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1682.94
Compound (SMILES): Cc1cc(-c2noc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: CHQZHGLXVFJOAI-QHNQYTFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 497.62, ALogP 3.53, HBA 8, HBD 3, PSA 117.71, QED 0.44
Compound (SMILES): CCc1cc(-c2noc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)n2)cc(C)c1CCC(=O)O
InChIKey: JVFNCNSLPZOKHG-WIYYLYMNSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human recombinant S1P5 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 436.58, ALogP 5.96, HBA 5, HBD 1, PSA 76.22, QED 0.52
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCCNC(CC(=O)O)C(=O)O
InChIKey: HXUUYXYBUHQKIC-LDJSFYOUSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 527.68, ALogP 5.07, HBA 6, HBD 3, PSA 112.93, QED 0.25
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(O)CNCC(=O)O
InChIKey: LCBPQCJTNRKZFB-YIDNPFNZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 485.65, ALogP 4.2, HBA 6, HBD 3, PSA 95.86, QED 0.41
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(O)CN1CC(C(=O)O)C1
InChIKey: KGKIVXCNBXLMOF-VPYMBCGJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.68, ALogP 4.54, HBA 6, HBD 2, PSA 87.07, QED 0.46
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCCNC(=O)CO
InChIKey: AALJXEDSLAMLQM-HYBUGGRVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 469.65, ALogP 4.66, HBA 5, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: ZNZYHCAWXHUQGO-YIDNPFNZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 485.65, ALogP 3.63, HBA 6, HBD 3, PSA 95.86, QED 0.45
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(=O)O
InChIKey: MBRVQYJFGUVGKD-DYESRHJHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.55, ALogP 5.25, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1CCC(=O)O
InChIKey: VMKQFJOMSICOBS-AUSIDOKSSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 410.58, ALogP 5.8, HBA 3, HBD 1, PSA 54.37, QED 0.59
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(N)=O
InChIKey: JIDACICLZBLBLB-DYESRHJHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 411.57, ALogP 4.65, HBA 4, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): CNC(=O)COc1c(C)cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc1C
InChIKey: MYIHEVSZRDPJEE-XMSQKQJNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 425.59, ALogP 4.91, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CNCCOc1c(C)cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc1C
InChIKey: JAVNZMNMLGOMQH-DENIHFKCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 411.61, ALogP 5.38, HBA 4, HBD 1, PSA 38.33, QED 0.47