lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(CN1CCCCC1)P(=O)(O)O
InChIKey: ZUQPVFADDWEXEY-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 208.2, ALogP -0.07, HBA 3, HBD 3, PSA 86.79, QED 0.57
Compound (SMILES): NC(CN1CCOCC1)P(=O)(O)O
InChIKey: MYBQWHIHPBOCKG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 94200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 210.17, ALogP -1.22, HBA 4, HBD 3, PSA 96.02, QED 0.51
Compound (SMILES): NCC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: JWNQCURWOLEWRL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 286.27, ALogP 0.44, HBA 4, HBD 4, PSA 126.64, QED 0.54
Compound (SMILES): CCCNCC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: OPXCWKOZEIXPRF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.35, ALogP 1.48, HBA 4, HBD 4, PSA 112.65, QED 0.38
Compound (SMILES): CC(C)CNCC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: WQCVTAYXCVGUSK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 342.38, ALogP 1.73, HBA 4, HBD 4, PSA 112.65, QED 0.48
Compound (SMILES): NC(CNC1CCCCC1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: DDFITBNCTUGZCA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 368.41, ALogP 2.41, HBA 4, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): NC(CNC1CCCCCC1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: CCYMPAKREBKHRA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 382.44, ALogP 2.8, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): COc1ccc(CCNCC(N)P(=O)(O)CC(Cc2ccccc2)C(=O)O)cc1
InChIKey: XGTZMRSSJSALMZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 420.45, ALogP 2.33, HBA 5, HBD 4, PSA 121.88, QED 0.31
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1)N1CCCC(Cn2ccnc2)C1
InChIKey: BQOKBYQLUBTUIS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 341.38, ALogP 2.26, HBA 4, HBD 0, PSA 55.2, QED 0.86
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1
InChIKey: VALNZJQWDDIPIU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 330.41, ALogP 1.86, HBA 5, HBD 0, PSA 78.99, QED 0.86
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1F)N1CCCC(Cn2ccnc2)C1
InChIKey: CDRIKGFWQFMEDR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 359.37, ALogP 2.4, HBA 4, HBD 0, PSA 55.2, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1Br
InChIKey: DCBBRMLZPYQDDR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 414.32, ALogP 2.76, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1OC
InChIKey: PPRDPDLXCTXSPB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 365.45, ALogP 2, HBA 6, HBD 0, PSA 73.66, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCCC(Cn2ccnc2)C1
InChIKey: FYBWFMYYTNFROS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 323.39, ALogP 2.12, HBA 4, HBD 0, PSA 55.2, QED 0.87
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)N1CCCC(Cn2ccnc2)C1
InChIKey: WIQFIIBVRAURMC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 337.42, ALogP 2.43, HBA 4, HBD 0, PSA 55.2, QED 0.86
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCCC(Cn2ccnc2)C1
InChIKey: ZNQSUTZOQACINW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.43, ALogP 1.9, HBA 7, HBD 0, PSA 107.57, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1
InChIKey: SBFLAHMAEMDBSZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 383.5, ALogP 1.39, HBA 6, HBD 0, PSA 89.34, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1C(F)(F)F
InChIKey: LDIREWUNLYZOAB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.4, ALogP 2.91, HBA 6, HBD 0, PSA 98.34, QED 0.55
Compound (SMILES): COc1c(C)cc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)c(C)c1C
InChIKey: VQAVSMCVDDOTTK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 377.51, ALogP 2.92, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): COc1c(C)cc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1C
InChIKey: AOHOUAQREGGAOP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 363.48, ALogP 2.61, HBA 5, HBD 0, PSA 64.43, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)c(C)c1C
InChIKey: CHAWXQBQWFYULO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 363.48, ALogP 2.61, HBA 5, HBD 0, PSA 64.43, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(OC2CCCC2)c(F)c1)N1CCCC(Cn2ccnc2)C1
InChIKey: FUWAFUMEJOALMF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.51, ALogP 3.44, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(OC2CCCC2)cc1)N1CCCC(Cn2ccnc2)C1
InChIKey: ZRCRTKJDNGKBTN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.52, ALogP 3.31, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CC(=O)Nc1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: KOCGSQKBNAQPDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 436.38, ALogP 4.93, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: HMGRFTFFMNAXLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 436.38, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): NC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: SOZCVVWRGJYGHC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 422.36, ALogP 4.07, HBA 4, HBD 1, PSA 58.8, QED 0.65
Compound (SMILES): CCNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: JVLDTZWMLFDIDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.41, ALogP 4.72, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCCCNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: BEDKCFOHYKZSPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 492.49, ALogP 5.89, HBA 4, HBD 1, PSA 44.81, QED 0.38
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1C
InChIKey: VMRWCUCWOOVEQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 450.41, ALogP 4.64, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1F
InChIKey: YXHCEPKHXWSIBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 454.37, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: HTRSJSLNAMKILK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 450.41, ALogP 4.64, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(OC)c(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: XXHNDRSEJAXPLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.41, ALogP 4.34, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1Cl
InChIKey: CYKDLPATFKQUCK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 470.83, ALogP 4.99, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CNC(=O)c1cc(C)cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: SKAQBDJYUIBMTJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.41, ALogP 4.64, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)=O)c1
InChIKey: URHQGZYMDHLTGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 478.42, ALogP 4.54, HBA 5, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Cl)c(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: LNBMXMKUJUHZSR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 470.83, ALogP 4.99, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CNC(=O)c1cc(F)cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: JCQMFTNOJJEKDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.37, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1OC
InChIKey: VTVFWBDKPBCURA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.41, ALogP 4.34, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): Cc1c(N)ncnc1N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: RNBRCGGCKZQCGR-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.88, ALogP 3.89, HBA 7, HBD 2, PSA 98.72, QED 0.53
Compound (SMILES): COc1c(N)ncnc1N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: BTLDJJZRLYTECO-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 422.88, ALogP 3.59, HBA 8, HBD 2, PSA 107.95, QED 0.51
Compound (SMILES): C#Cc1c(N)ncnc1N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: FAEMSSOQBTUSCD-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 416.87, ALogP 3.57, HBA 7, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1ccccc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: GUENWZOBCBBZGU-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 492.97, ALogP 4.98, HBA 7, HBD 2, PSA 98.72, QED 0.34
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cccnc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IYXBJXAFHFBNJU-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 493.96, ALogP 4.38, HBA 8, HBD 2, PSA 111.61, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IZZMAJXOPBLQGS-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 494.95, ALogP 3.77, HBA 9, HBD 2, PSA 124.5, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cccnn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: MDFNWUUUTSUKTF-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 494.95, ALogP 3.77, HBA 9, HBD 2, PSA 124.5, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IMYYKLFRDABCFV-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 511.95, ALogP 4.52, HBA 8, HBD 2, PSA 111.61, QED 0.34
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cn[nH]c1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QSVWZWFVMMFIJE-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 482.94, ALogP 3.71, HBA 8, HBD 3, PSA 127.4, QED 0.33
Compound (SMILES): [2H]c1nc(N)c(C#N)c(N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1
InChIKey: UUBRXVROYUUZMP-PONRZPPJSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 417.86, ALogP 3.46, HBA 8, HBD 2, PSA 122.51, QED 0.52
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QQBVZBSMGUVONA-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 432.88, ALogP 3.04, HBA 9, HBD 3, PSA 148.53, QED 0.45
Compound (SMILES): C[C@H](Nc1nc(Cl)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: CIYIAGNLSXJOJR-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 452.31, ALogP 4.11, HBA 8, HBD 2, PSA 122.51, QED 0.45
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: RCBUNIKUAXBZFY-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 442.31, ALogP 3.82, HBA 8, HBD 3, PSA 124.74, QED 0.44
Compound (SMILES): C[C@H](Nc1nc(N)nc(Cl)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: ZQJYJSACBKJFQX-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.31, ALogP 4.11, HBA 8, HBD 2, PSA 122.51, QED 0.45
Compound (SMILES): Cc1nc(N)nc(N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: NHVLGNWTCHLWIV-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 431.89, ALogP 3.76, HBA 8, HBD 2, PSA 122.51, QED 0.5
Compound (SMILES): Cc1ncc(Oc2ccc(Cl)cc2)c2cc(C(N)=O)sc12
InChIKey: RHIYLWIQYIFQGZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 318.79, ALogP 4.15, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): Fc1ccc(Oc2cncc3sc(-c4nnn[nH]4)cc23)cc1
InChIKey: IZRGMKQUICGMNO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 313.32, ALogP 3.41, HBA 6, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): FC(F)(F)Oc1ccc(Oc2cncc3sc(-c4nnn[nH]4)cc23)cc1
InChIKey: SSFIJHKAGFQDEJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 379.32, ALogP 4.17, HBA 7, HBD 1, PSA 85.81, QED 0.57
Compound (SMILES): N#Cc1ccc(Oc2cncc3sc(-c4nnn[nH]4)cc23)cc1
InChIKey: RDLVYLCFTGIOIP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 320.34, ALogP 3.14, HBA 7, HBD 1, PSA 100.37, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(Oc2cncc3sc(-c4nnn[nH]4)cc23)cc1
InChIKey: BACOSPUGMHOGST-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.38, ALogP 3.23, HBA 7, HBD 2, PSA 105.68, QED 0.58
Compound (SMILES): NC(=O)c1ccc(Oc2cncc3sc(-c4nnn[nH]4)cc23)cc1
InChIKey: FPCNFWJGROIGLW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 338.35, ALogP 2.37, HBA 7, HBD 2, PSA 119.67, QED 0.59
Compound (SMILES): O=C(O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: UDRFCFLSQTXHOX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 305.74, ALogP 4.44, HBA 4, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): COC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: NKKXCHDYSRERQN-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 319.77, ALogP 4.53, HBA 5, HBD 0, PSA 48.42, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)COc2cc(C)nc3ccc(OC)cc23)cc1
InChIKey: ZQFDWSYHZBIIOG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.39, ALogP 3.58, HBA 5, HBD 1, PSA 69.68, QED 0.73
Compound (SMILES): Nc1noc2ccc(-c3cc(F)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: XGDLOGLCUZUGDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 519.49, ALogP 4.94, HBA 9, HBD 2, PSA 133.23, QED 0.32
Compound (SMILES): Nc1noc2ccc(-c3cccnc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: RFAPBCNGVGHECI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 502.48, ALogP 4.19, HBA 10, HBD 2, PSA 146.12, QED 0.35
Compound (SMILES): Nc1noc2ccc(CCOc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: WFERKGMSGOZNTR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 453.45, ALogP 2.96, HBA 9, HBD 2, PSA 133.23, QED 0.44
Compound (SMILES): Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3F)cc12
InChIKey: YMAOYJAKAGLHIJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 534.95, ALogP 6.06, HBA 8, HBD 2, PSA 120.34, QED 0.27
Compound (SMILES): Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncccn4)cc3F)cc12
InChIKey: PMKRZNNFJGGOGE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 529.91, ALogP 5.39, HBA 8, HBD 2, PSA 133.23, QED 0.3
Compound (SMILES): Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)NCc4ncccn4)cc3F)cc12
InChIKey: FRZLOSUDVPJWFX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 543.94, ALogP 5.07, HBA 8, HBD 2, PSA 133.23, QED 0.29
Compound (SMILES): CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChIKey: BPMMYKAHRIEVDH-VOQZNFBZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in EDG3-Ga15-bla HEK293T cells incubated for 45 mins by scintillation counting based [35S]GTP-gamma-S binding assay relative to control
Measurement: EC50 = 2065 nM (pChEMBL 5.679999828338623)
Descriptors: MW 329.53, ALogP 4.72, HBA 2, HBD 2, PSA 46.25, QED 0.71
Compound (SMILES): CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: BWKSEIHXZRSETR-VOQZNFBZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 in HLE cell membranes incubated for 45 mins by scintillation counting based [35S]GTP-gamma-S binding assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 409.51, ALogP 4.84, HBA 3, HBD 3, PSA 92.78, QED 0.4
Compound (SMILES): CCN(CC)CCCOc1ccc(=O)n(-c2ccccc2)n1
InChIKey: JXKRQDOEJDBDJI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 301.39, ALogP 2.34, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): CC(C)N(CCCOc1ccc(=O)n(-c2ccccc2)n1)C(C)C
InChIKey: GKHJNWHGWDBKAS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 329.44, ALogP 3.12, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): O=c1ccc(OCCN2CCCCC2)nn1-c1ccccc1
InChIKey: WVBMXKYTVXAZGO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 299.37, ALogP 2.1, HBA 5, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): O=c1ccc(OCCCCN2CCCCC2)nn1-c1ccccc1
InChIKey: VXCGXFIJGLQCBK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 327.43, ALogP 2.88, HBA 5, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CC1CCN(CCCCOc2ccc(=O)n(-c3ccccc3)n2)CC1
InChIKey: NHHJYVFKXJQYJC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 341.46, ALogP 3.12, HBA 5, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CC1CC(C)CN(CCCCOc2ccc(=O)n(-c3ccccc3)n2)C1
InChIKey: ANXZFHLZSNLNFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 355.48, ALogP 3.37, HBA 5, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): Cc1ccc(-n2nc(OCCCN3CCCCC3)ccc2=O)cc1
InChIKey: ZVGTVHZAKGMTDO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 327.43, ALogP 2.8, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1-c1ccc2ccccc2c1
InChIKey: JSKWLYZBMWLRRI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 363.46, ALogP 3.64, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1-c1ccc(F)cc1
InChIKey: FBUKXCQLDQOMBH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 331.39, ALogP 2.63, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1-c1ccc(Cl)cc1
InChIKey: QCOZZFAKBQYMKT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 347.85, ALogP 3.14, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: YGJBYMFKKBTXJW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 382.29, ALogP 3.79, HBA 5, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1-c1cccc(Cl)c1Cl
InChIKey: PVZKFCCHFDPJMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 382.29, ALogP 3.79, HBA 5, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: WHPNKLRDXMBWPQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.29, ALogP 3.79, HBA 5, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1-c1ccc(Cl)cc1Cl
InChIKey: OHHBNFWTPUFWJB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 382.29, ALogP 3.79, HBA 5, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1-c1cc(Cl)ccc1Cl
InChIKey: RLJSTWOMEJIIBA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 382.29, ALogP 3.79, HBA 5, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1-c1ccc(F)c(Cl)c1
InChIKey: YGTQXIBIWDMVIO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 365.84, ALogP 3.28, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1-c1ccc(F)c(F)c1
InChIKey: GDOFODGNLUCIHP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.38, ALogP 2.77, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1C1CCCC1
InChIKey: UWGOQYBWZJUJNW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 305.42, ALogP 2.61, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): Cc1ccc(-n2nc(OCCCN3CCC(C)CC3)ccc2=O)cc1
InChIKey: CFCPZHSHQQDUPR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 341.46, ALogP 3.04, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): CC1CCN(CCCOc2ccc(=O)n(-c3ccc4ccccc4c3)n2)CC1
InChIKey: OFSMNUAHIIAWCA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 377.49, ALogP 3.89, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CC1CCN(CCCOc2ccc(=O)n(-c3ccc(F)cc3)n2)CC1
InChIKey: SFFKDNNNNNDMEZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.42, ALogP 2.87, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): CC1CCN(CCCOc2ccc(=O)n(-c3ccc(Cl)cc3)n2)CC1
InChIKey: IJJMAEBEVMXLBR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 361.87, ALogP 3.39, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): CC1CCN(CCCOc2ccc(=O)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: QYKKEQJSEFVPEQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.32, ALogP 4.04, HBA 5, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): CC1CCN(CCCOc2ccc(=O)n(-c3cccc(Cl)c3Cl)n2)CC1
InChIKey: XSHIHAFYRUSEOZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 396.32, ALogP 4.04, HBA 5, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): CC1CCN(CCCOc2ccc(=O)n(-c3cc(Cl)cc(Cl)c3)n2)CC1
InChIKey: IWAUBXFHEYBREF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 396.32, ALogP 4.04, HBA 5, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): CC1CCN(CCCOc2ccc(=O)n(-c3ccc(Cl)cc3Cl)n2)CC1
InChIKey: QVAYUPZPSXPQAN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 396.32, ALogP 4.04, HBA 5, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): CC1CCN(CCCOc2ccc(=O)n(-c3cc(Cl)ccc3Cl)n2)CC1
InChIKey: USMQXSKQUSQFAT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.32, ALogP 4.04, HBA 5, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): CC1CCN(CCCOc2ccc(=O)n(-c3ccc(F)c(Cl)c3)n2)CC1
InChIKey: QQCPBKDUBJYDBT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 379.86, ALogP 3.53, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CC1CCN(CCCOc2ccc(=O)n(-c3ccc(F)c(F)c3)n2)CC1
InChIKey: JTTXOMDVWFQDIN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.41, ALogP 3.01, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): Cc1c(OCCCN2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c(=O)c1C
InChIKey: KRPAYSVTULTMNX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 410.35, ALogP 4.41, HBA 5, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): O=c1c2c(c(OCCCN3CCCCC3)nn1-c1ccc(Cl)c(Cl)c1)CCCC2
InChIKey: WJSQUCVYQVVMJB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 436.38, ALogP 4.67, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): Cn1ncc(Cl)c1-c1oc(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CCNCC2)cc1Br
InChIKey: DIRUSVUVAUJPNP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 532.65, ALogP 5.41, HBA 5, HBD 2, PSA 72.09, QED 0.47
Compound (SMILES): Cn1cc(-c2c(Br)cnn2C)cc1C(=O)NC1(c2ccc(Cl)c(Cl)c2)CCNCC1
InChIKey: OEJSKCNTFQFBPA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 511.25, ALogP 4.5, HBA 5, HBD 2, PSA 63.88, QED 0.54
Compound (SMILES): Cn1ncc(Cl)c1-c1c(Cl)c(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CCNCC2)n(C)c1Cl
InChIKey: KVAVJEATGWWGCE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 535.69, ALogP 5.7, HBA 5, HBD 2, PSA 63.88, QED 0.45