lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2nc(COc3ccccc3)cn2c(=O)n1-c1ccc(F)cc1
InChIKey: XNIZIIQAJOPTIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 349.37, ALogP 3.51, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): O=C1N(c2ccc(F)cc2)CCc2nc(COc3ccccc3)cn21
InChIKey: NLNMCEXQEHYXBB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.35, ALogP 3.63, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C1N(c2cccc(F)c2)CCc2nc(COc3ccccc3)cn21
InChIKey: SLJWPYWRJGAODP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 337.35, ALogP 3.63, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): Cc1cc(N2CCc3nc(COc4ccccc4)cn3C2=O)ccc1F
InChIKey: BSIXDGGMPVVKLK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 351.38, ALogP 3.94, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1N(c2ccc(F)cn2)CCc2nc(COc3ccccc3)cn21
InChIKey: AQBVNIFCBKOJCU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 338.34, ALogP 3.03, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): Cc1ccc(N2CCc3nc(COc4ccccc4)cn3C2=O)nc1
InChIKey: MRFIIZKNVVVRJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 334.38, ALogP 3.2, HBA 5, HBD 0, PSA 60.25, QED 0.74
Compound (SMILES): Cc1nc(N2CCc3nc(COc4ccccc4)cn3C2=O)ccc1F
InChIKey: BIHGUMLBLNOKCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 352.37, ALogP 3.34, HBA 5, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): Cc1cc(N2CCc3nc(COc4ccccc4)cn3C2=O)ncc1F
InChIKey: DLVMZOZLYPKKHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 352.37, ALogP 3.34, HBA 5, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): O=C1N(c2ccc(F)cc2)CCc2nc(COc3cccc(F)c3)cn21
InChIKey: XMDRLLZECSTZJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 355.34, ALogP 3.77, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1N(c2ccc(F)cc2)CCc2nc(COc3ccc(F)cc3)cn21
InChIKey: JOCMWJJTDJCKCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 355.34, ALogP 3.77, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cc1cccc(OCc2cn3c(n2)CCN(c2ccc(F)cc2)C3=O)c1
InChIKey: OTTOSJGLAGQCCC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.38, ALogP 3.94, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1N(c2ccc(F)cc2)CCc2nc(COc3ccccc3)c(Cl)n21
InChIKey: DRXSBJILZHMYIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.8, ALogP 4.29, HBA 4, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): Cc1c(COc2ccccc2)nc2n1C(=O)N(c1ccc(F)cc1)CC2
InChIKey: RNQNCVMSXYZTNJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 351.38, ALogP 3.94, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(F)ccc3n1CCO2
InChIKey: UYPCJEMQPTYLBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 268.29, ALogP 3.54, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Fc1ccc2c(c1)nc1n2CCOc2ccc(Cl)cc2-1
InChIKey: QQKOWZNDOYFVMJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 288.71, ALogP 3.89, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): Fc1ccc2c(c1)nc1n2CCOc2ccc(Br)cc2-1
InChIKey: UDICFWKTQORNKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 333.16, ALogP 4, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Clc1ccc2c(c1)-c1nc3cc(Cl)ccc3n1CCO2
InChIKey: RWLRTASMRJNBEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 305.16, ALogP 4.4, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Clc1ccc2c(c1)nc1n2CCOc2ccc(Br)cc2-1
InChIKey: GJOUAKSUVYSXKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 349.62, ALogP 4.51, HBA 3, HBD 0, PSA 27.05, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2
InChIKey: JGKQCAXGHCWBFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 329.2, ALogP 4.17, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Brc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2
InChIKey: JROBXYMZRKYBQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.07, ALogP 4.62, HBA 3, HBD 0, PSA 27.05, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc([N+](=O)[O-])ccc3n1CCO2
InChIKey: CIJHTMWPSWHFCE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 295.3, ALogP 3.31, HBA 5, HBD 0, PSA 70.19, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(C(F)(F)F)ccc3n1CCO2
InChIKey: XXHGTBADVNCZIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 318.3, ALogP 4.42, HBA 3, HBD 0, PSA 27.05, QED 0.61
Compound (SMILES): Cc1c(NC(=O)c2ccc(N(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: LIENQOIGGNHRMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 566.66, ALogP 4.29, HBA 8, HBD 2, PSA 108.8, QED 0.34
Compound (SMILES): CCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3cn(C)c(=O)c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2C)cc1
InChIKey: WXPJLCXTYMGXRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 593.73, ALogP 5.91, HBA 7, HBD 2, PSA 105.56, QED 0.26
Compound (SMILES): Cc1c(NC(=O)c2ccc(C3(C)CC3)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: PPTFGTCFCOMOGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 577.69, ALogP 5.28, HBA 7, HBD 2, PSA 105.56, QED 0.31
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: BAIPMFRRLZWORK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 581.67, ALogP 4.45, HBA 8, HBD 3, PSA 125.79, QED 0.29
Compound (SMILES): Cc1c(NC(=O)c2ccc([Si](C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: ZZDSWOCQIYNSIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 595.78
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)s2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: LLGWZKGWHZQPKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 585.73, ALogP 5.58, HBA 8, HBD 2, PSA 105.56, QED 0.31
Compound (SMILES): Cc1c(NC(=O)c2cnc(C(C)(C)C)nc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: NRMBZHVLFQPBAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 581.68, ALogP 4.31, HBA 9, HBD 2, PSA 131.34, QED 0.34
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)nc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: UELBFGOGQPMFRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 580.69, ALogP 4.92, HBA 8, HBD 2, PSA 118.45, QED 0.33
Compound (SMILES): Cc1c(NC(=O)c2cnc(C(C)(C)C)cn2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: GFKTZGSMJNFNJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 581.68, ALogP 4.31, HBA 9, HBD 2, PSA 131.34, QED 0.34
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: SQXIEAGPJYZIOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 583.71, ALogP 5.16, HBA 8, HBD 2, PSA 105.56, QED 0.32
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCOC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: QMKKCSXWQRCGNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 585.69, ALogP 4.36, HBA 9, HBD 2, PSA 114.79, QED 0.35
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2cccnc2)n1
InChIKey: DPZCKLWVLMWVDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.59, ALogP 5.09, HBA 7, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc3[nH]ccc3c2)n1
InChIKey: FSVHSKJYEXJZLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 509.64, ALogP 6.17, HBA 6, HBD 3, PSA 91.81, QED 0.26
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccn3ccnc3c2)n1
InChIKey: VYGROVXFZCNUMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 510.62, ALogP 5.34, HBA 8, HBD 2, PSA 93.32, QED 0.33
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3CCN(C)CC3)cc2)n1
InChIKey: DONOECLEYDOSFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 567.76, ALogP 6.5, HBA 7, HBD 2, PSA 79.26, QED 0.28
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CC[C@@H](N(C)C)C3)cc2)n1
InChIKey: FQQRLPIWZUZZDQ-RUZDIDTESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 582.77, ALogP 5.83, HBA 8, HBD 2, PSA 82.5, QED 0.29
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(-c3ncc[nH]3)cc2)n1
InChIKey: BZDYUCUCABSNAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 536.66, ALogP 6.08, HBA 7, HBD 3, PSA 104.7, QED 0.24
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1
InChIKey: CDOOFZZILLRUQH-LJAQVGFWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 596.76, ALogP 5.14, HBA 8, HBD 2, PSA 99.57, QED 0.32
Compound (SMILES): Cl.S=C(NCCCNCCCCCNCCCNC(=S)NC(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1
InChIKey: DAULESOQOUCCBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by MAo-Glo kit analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 667.01, ALogP 6.62, HBA 4, HBD 6, PSA 72.18, QED 0.05
Compound (SMILES): Cl.S=C(NCCCNCCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: LOUWFAPOSBCODT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by MAo-Glo kit analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 695.06, ALogP 6.71, HBA 4, HBD 6, PSA 72.18, QED 0.04
Compound (SMILES): Cl.S=C(NCCCNCCCCCNCCCNC(=S)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: BYFZQRFZCVZFHG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Competitive inhibition of human recombinant LSD1 by Lineweaver-Burk plot analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 723.11, ALogP 7.49, HBA 4, HBD 6, PSA 72.18, QED 0.03
Compound (SMILES): C[C@@]1(c2ccc3sccc3c2)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=N)N1
InChIKey: CMYLUCRICUHSQW-NDEPHWFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 3821 nM (pChEMBL 5.420000076293945)
Descriptors: MW 482.61, ALogP 5, HBA 4, HBD 3, PSA 85.29, QED 0.36
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=N)N1
InChIKey: OFTSPVADFMQIGQ-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.29, HBA 3, HBD 3, PSA 85.29, QED 0.71
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(C(=O)N[C@@H](C)c3ccccc3)c2)C(=N)N1
InChIKey: PGSGWIDQXZCHJL-FYSMJZIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.52, ALogP 3.99, HBA 3, HBD 3, PSA 85.29, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(N5CCN(CC(=O)Nc6nccs6)CC5)c(Cl)cnc4[nH]3)cc2)CC1
InChIKey: OHQOURUADKYVHS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 552.11, ALogP 3.25, HBA 9, HBD 2, PSA 96.52, QED 0.38
Compound (SMILES): Nc1nc(O)c2nc(-c3ccccc3)[nH]c2n1
InChIKey: ZHAJBELUFTTYOD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): COc1ccccc1-c1nc2c(O)nc(N)nc2[nH]1
InChIKey: LVFKUVKLJZOPRM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.25, ALogP 1.32, HBA 6, HBD 3, PSA 109.94, QED 0.64
Compound (SMILES): COc1cccc(-c2nc3c(O)nc(N)nc3[nH]2)c1OC
InChIKey: XUQFRWXZBOXZQJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.28, ALogP 1.32, HBA 7, HBD 3, PSA 119.17, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc3c(O)nc(N)nc3[nH]2)c(C)c1
InChIKey: RCDBNYNKFLYGLH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 255.28, ALogP 1.92, HBA 5, HBD 3, PSA 100.71, QED 0.62
Compound (SMILES): Nc1nc(O)c2nc(-c3c[nH]c4ccccc34)[nH]c2n1
InChIKey: LJKCEMDJJBWQGF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 266.26, ALogP 1.79, HBA 5, HBD 4, PSA 116.5, QED 0.42
Compound (SMILES): Nc1nc(O)c2nc(-c3c[nH]c4cccc(Br)c34)[nH]c2n1
InChIKey: IBLGUDWOBDYFOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 19830 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.16, ALogP 2.55, HBA 5, HBD 4, PSA 116.5, QED 0.42
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3ccccc3)[nH]c2n1
InChIKey: XOOFCHHRNCOFPI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 269.26, ALogP 1.68, HBA 5, HBD 3, PSA 103.79, QED 0.66
Compound (SMILES): COc1ccccc1-c1nc2c(O)nc(NC(C)=O)nc2[nH]1
InChIKey: IFARQEUNUFACMD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.29, ALogP 1.69, HBA 6, HBD 3, PSA 113.02, QED 0.68
Compound (SMILES): COc1cccc(-c2nc3c(O)nc(NC(C)=O)nc3[nH]2)c1OC
InChIKey: AUKQIOXDNIJPDU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.32, ALogP 1.7, HBA 7, HBD 3, PSA 122.25, QED 0.67
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3ccc(C)cc3C)[nH]c2n1
InChIKey: IHWHWDFGVWCQST-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 19580 nM (pChEMBL 4.710000038146973)
Descriptors: MW 297.32, ALogP 2.3, HBA 5, HBD 3, PSA 103.79, QED 0.67
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3c[nH]c4ccccc34)[nH]c2n1
InChIKey: RERZHELNSZBVCM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 19640 nM (pChEMBL 4.710000038146973)
Descriptors: MW 308.3, ALogP 2.17, HBA 5, HBD 4, PSA 119.58, QED 0.45
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3c[nH]c4cccc(Br)c34)[nH]c2n1
InChIKey: FRVLWXQOJQONBU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 18360 nM (pChEMBL 4.739999771118164)
Descriptors: MW 387.2, ALogP 2.93, HBA 5, HBD 4, PSA 119.58, QED 0.42
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cccc(Oc3ccc(F)cc3)c2)CC1
InChIKey: QDTNDGDKXXSUJU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.52, ALogP 5.8, HBA 3, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(C)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: CKKDVWOWAWTQRP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.55, ALogP 6.11, HBA 3, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Cl)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: CAQJBFDNASWNMC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 448.97, ALogP 6.46, HBA 3, HBD 2, PSA 61.8, QED 0.51
Compound (SMILES): CCOc1cc(NC(=O)N2CCC(O)(CC(CC)CC)CC2)cc(Oc2ccc(F)cc2)c1
InChIKey: KGTVMJWJRLDBFD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.57, ALogP 6.2, HBA 4, HBD 2, PSA 71.03, QED 0.47
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: CLTJXNBVCMJRPD-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 524.61, ALogP 7.73, HBA 4, HBD 2, PSA 71.03, QED 0.3
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C#N)cc3)c2)CC1
InChIKey: UHMGNZAQAHNGRE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 531.63, ALogP 7.47, HBA 5, HBD 2, PSA 94.82, QED 0.3
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)CC1
InChIKey: SBXWRRBHODFQNS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 584.71, ALogP 7, HBA 6, HBD 2, PSA 105.17, QED 0.27
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(S(N)(=O)=O)cc3)c2)CC1
InChIKey: PDOBCVXPCZCZNH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 585.7, ALogP 6.24, HBA 6, HBD 3, PSA 131.19, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(N)=O)cc3)c2)CC1
InChIKey: XWGOCGLJLLJAOE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3cccc(C(N)=O)c3)c2)CC1
InChIKey: XQIPJVCZJQBZLV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccccc3C(N)=O)c2)CC1
InChIKey: OOEWZQSZRIHFOW-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1
InChIKey: YEQCUMLGXGWVKC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 563.67, ALogP 6.96, HBA 5, HBD 3, PSA 100.13, QED 0.25
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N(C)C)cc3)c2)CC1
InChIKey: ZUXWVQLEWURXBU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 mins prior to S1P challenge by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 577.7, ALogP 7.3, HBA 5, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: BGDQNJZBOQYYEC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3cccnc3)c2)CC1
InChIKey: SAPPQCBNZBHPLZ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccccn3)c2)CC1
InChIKey: GQXAQOPTSBSULA-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1cncn1
InChIKey: GAVZCGTYRWKKDV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid after 10 mins by HPLC analysis
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 405.89, ALogP 3.99, HBA 5, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1nnc2ccccc21
InChIKey: YCILWAXQVWGUKY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid by HPLC analysis
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 455.95, ALogP 5.14, HBA 5, HBD 0, PSA 63.91, QED 0.37
Compound (SMILES): O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1nnc2ncccc21
InChIKey: QPFMDQIGSMMVDA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid by HPLC analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 456.94, ALogP 4.54, HBA 6, HBD 0, PSA 76.8, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(COC)cc2)cc1
InChIKey: DRGVJVOOFKKBQN-NNPJNUEMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.62, ALogP 5.41, HBA 4, HBD 1, PSA 68.45, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(OC(C)C)cc2)cc1
InChIKey: LZUIELTTXOOADX-RFNYNIMXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.65, ALogP 6.05, HBA 4, HBD 1, PSA 68.45, QED 0.39
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIKey: OBGKRTYDTRUMGO-RFNYNIMXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.65, ALogP 6.21, HBA 3, HBD 1, PSA 59.22, QED 0.4
Compound (SMILES): CCCc1nn(C)c2nnc(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)nc12
InChIKey: QDCZQQGALKMLMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.55, ALogP 1.37, HBA 9, HBD 1, PSA 115.13, QED 0.58
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(C)(CO)CO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: AFQCQDREJWBGHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.49, ALogP 0.15, HBA 10, HBD 3, PSA 152.35, QED 0.45
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(C)(C)CO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: GLELVOYTCAORAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.5, ALogP 1.18, HBA 9, HBD 2, PSA 132.12, QED 0.58
Compound (SMILES): CCOc1ccc(S(N)(=O)=O)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: DRQAOQQVQRJQTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 348.39, ALogP 0.78, HBA 8, HBD 1, PSA 125.88, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCC(NC(=O)Cn2cc(C[N+](C)(C)C[B-](F)(F)F)nn2)CC1)C(C)C)C(N)=O
InChIKey: JMALEARASUKGMG-JDVXICTGSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of [125I-Tyr4]bombesin from GRPR (unknown origin) expressed in human PC3 cells after 45 mins by gamma counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1501.54
Compound (SMILES): NC(=O)c1ccccc1NC(=O)CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: OAEVWQRDEIRERG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 414.94, ALogP 3.37, HBA 4, HBD 2, PSA 78.67, QED 0.65
Compound (SMILES): Cc1sc2nc(CCCCN3CCN(c4ccccc4)CC3)[nH]c(=O)c2c1C
InChIKey: AXGYSYZIFFKCAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 396.56, ALogP 3.75, HBA 5, HBD 1, PSA 52.23, QED 0.65
Compound (SMILES): Cc1sc2nc(CCCCCN3CCN(c4ccccc4)CC3)[nH]c(=O)c2c1C
InChIKey: WAVPQRDHOFHTLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.59, ALogP 4.14, HBA 5, HBD 1, PSA 52.23, QED 0.6
Compound (SMILES): Cc1cc2c(=O)[nH]c(CCCCCN3CCN(Cc4ccccc4)CC3)nc2s1
InChIKey: RSFCFVOFSOMVAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 410.59, ALogP 3.82, HBA 5, HBD 1, PSA 52.23, QED 0.57
Compound (SMILES): Cc1sc2nc(CCCCCN3CCC(Cc4ccccc4)CC3)[nH]c(=O)c2c1C
InChIKey: SGQOVLUMNHAQHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 423.63, ALogP 5.27, HBA 4, HBD 1, PSA 48.99, QED 0.5
Compound (SMILES): Cc1sc2nc(CCCCCN3CCN(c4cccc(Cl)c4)CC3)[nH]c(=O)c2c1C
InChIKey: CWBVWYGOIXVVNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 445.03, ALogP 4.79, HBA 5, HBD 1, PSA 52.23, QED 0.53
Compound (SMILES): Cc1sc2nc(CCCCCN3CCN(c4ccc(Cl)cc4)CC3)[nH]c(=O)c2c1C
InChIKey: TTYJIKZZNFYXQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1464 nM (pChEMBL 5.829999923706055)
Descriptors: MW 445.03, ALogP 4.79, HBA 5, HBD 1, PSA 52.23, QED 0.53
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(c3ccccc3)CC2)nc2ccccc12
InChIKey: SFSLXKQLJWRWRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 362.48, ALogP 3.07, HBA 4, HBD 1, PSA 52.23, QED 0.68
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc12
InChIKey: FNQZERHMAKBUPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 396.92, ALogP 3.72, HBA 4, HBD 1, PSA 52.23, QED 0.64
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12
InChIKey: YQRMDYPCLYFDTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 396.92, ALogP 3.72, HBA 4, HBD 1, PSA 52.23, QED 0.64
Compound (SMILES): O=c1[nH]c(CCCCCN2CCN(c3ccccc3)CC2)nc2ccccc12
InChIKey: ZETUNGOINIFMTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 376.5, ALogP 3.46, HBA 4, HBD 1, PSA 52.23, QED 0.64
Compound (SMILES): O=c1[nH]c(CCCCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc12
InChIKey: PVCZECMAWJPJJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.95, ALogP 4.11, HBA 4, HBD 1, PSA 52.23, QED 0.6
Compound (SMILES): O=c1[nH]c(CCCCCN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12
InChIKey: WXRPQSSOZNAGNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 410.95, ALogP 4.11, HBA 4, HBD 1, PSA 52.23, QED 0.6
Compound (SMILES): O=c1c2ccccc2ncn1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: VNYPAFHVRHRWOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 376.5, ALogP 3.39, HBA 5, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): O=c1c2ccccc2ncn1CCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: DYBXDQPAKLWKBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 390.53, ALogP 3.38, HBA 5, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): O=c1c2ccccc2ncn1CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: MNWJCXXZVJULDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 410.95, ALogP 4.04, HBA 5, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): O=c1c2ccccc2ncn1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: IDPNQWSNDOTCKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.95, ALogP 4.04, HBA 5, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCn2cnc3ccccc3c2=O)CC1
InChIKey: IXBNJEOOOLYFIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 420.56, ALogP 3.79, HBA 6, HBD 0, PSA 50.6, QED 0.49
Compound (SMILES): Cc1sc2ncn(CCCCCN3CCN(c4ccccc4)CC3)c(=O)c2c1C
InChIKey: ZOXLRDTVBYCWBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 410.59, ALogP 4.07, HBA 6, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): Cc1sc2ncn(CCCCCN3CCN(Cc4ccccc4)CC3)c(=O)c2c1C
InChIKey: TUJLDIUOIWSTPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 424.61, ALogP 4.06, HBA 6, HBD 0, PSA 41.37, QED 0.51
Compound (SMILES): Cc1sc2ncn(CCCCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c2c1C
InChIKey: FIFZIUOQMILWHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.03, ALogP 4.72, HBA 6, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): Cc1sc2ncn(CCCCCN3CCN(c4ccc(Cl)cc4)CC3)c(=O)c2c1C
InChIKey: GXCQOHIZBUHKDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 445.03, ALogP 4.72, HBA 6, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCn2cnc3sc(C)c(C)c3c2=O)CC1
InChIKey: ZZBUJMUPYXVJGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.64, ALogP 4.47, HBA 7, HBD 0, PSA 50.6, QED 0.45
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(C)C)ccc1OC
InChIKey: ZSIZAIHOOZKGLK-ABYGYWHVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay in presence of plasma
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 611.76, ALogP 4.32, HBA 8, HBD 2, PSA 115.43, QED 0.24