lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CN2CCC(/C=C3\Cc4ccc(OC)cc4C3=O)CC2)c1
InChIKey: VRHAQRBXZOTBMX-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): COc1cccc(CN2CCC(/C=C3\Cc4cccc(OC)c4C3=O)CC2)c1
InChIKey: GJQQDXQGUWSLSC-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 12155 nM (pChEMBL 4.920000076293945)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2
InChIKey: FPLHVKDUVQOWKV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.51, ALogP 3.58, HBA 5, HBD 1, PSA 61.61, QED 0.64
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1c[nH]c3ccccc13)CC2
InChIKey: IARMAQZFHNEVDV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 402.54, ALogP 3.92, HBA 3, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3s2)CC1
InChIKey: PCHGCRMRRUZREQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 441, ALogP 5.25, HBA 5, HBD 1, PSA 53.92, QED 0.42
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3o2)CC1
InChIKey: RILXDJGPJCVJME-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.93, ALogP 4.78, HBA 5, HBD 1, PSA 67.06, QED 0.45
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: ADUYXHYSTCIMEO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 422.96, ALogP 5.12, HBA 3, HBD 2, PSA 56.82, QED 0.42
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: NCKUNUUYANLHKE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 477.62, ALogP 6.3, HBA 4, HBD 0, PSA 19.37, QED 0.28
Compound (SMILES): O=C(CCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1nc2ccccc2s1
InChIKey: MWVBXJPHOJRHOA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 505.63, ALogP 6.33, HBA 5, HBD 0, PSA 36.44, QED 0.2
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CCN(CCCc2nc3ccccc3s2)CC1
InChIKey: ZFSWQSIIELRIID-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.95, ALogP 4.87, HBA 4, HBD 1, PSA 36.36, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3o2)CC1
InChIKey: KGFWRFDEYGDLSQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 384.91, ALogP 4.79, HBA 4, HBD 1, PSA 49.5, QED 0.62
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1nc2ccccc2s1
InChIKey: SSUWLLVOHMVUDK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.01, ALogP 5.79, HBA 4, HBD 1, PSA 36.36, QED 0.51
Compound (SMILES): Cl.O=C(CCCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1nc2ccccc2s1
InChIKey: PCETXEVYTSSFMY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 455.02, ALogP 5.82, HBA 5, HBD 1, PSA 53.43, QED 0.36
Compound (SMILES): CCCCc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: YQHYGMJUUVXDQY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated human DHODH (Met30 to Arg396 residues) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs for 6 mins by DCIP-based spectrophotometric assay
Measurement: IC50 = 436.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 305.38, ALogP 4.94, HBA 2, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): CCCCOc1cccc(-c2cc(C(=O)O)c3ccccc3n2)c1
InChIKey: ZKNWNCYBBLPFKC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated human DHODH (Met30 to Arg396 residues) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs for 6 mins by DCIP-based spectrophotometric assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 321.38, ALogP 4.78, HBA 3, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12
InChIKey: SDKDFNPXXCTYTG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated human DHODH (Met30 to Arg396 residues) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs for 6 mins by DCIP-based spectrophotometric assay
Measurement: IC50 = 3249.8 nM (pChEMBL 5.489999771118164)
Descriptors: MW 323.35, ALogP 3.71, HBA 5, HBD 0, PSA 57.65, QED 0.69
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccc(Br)cc12
InChIKey: WFZKVEGQXDACGM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated human DHODH (Met30 to Arg396 residues) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs for 6 mins by DCIP-based spectrophotometric assay
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 397.06, ALogP 5.67, HBA 2, HBD 1, PSA 50.19, QED 0.61
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccc(Br)cc12
InChIKey: QLMOXNBPZRWLGQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated human DHODH (Met30 to Arg396 residues) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs for 6 mins by DCIP-based spectrophotometric assay
Measurement: IC50 = 666.2 nM (pChEMBL 6.179999828338623)
Descriptors: MW 397.06, ALogP 5.67, HBA 2, HBD 1, PSA 50.19, QED 0.61
Compound (SMILES): CCC(C)c1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)cc1
InChIKey: YMJMVVCOCCXSSD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated human DHODH (Met30 to Arg396 residues) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs for 6 mins by DCIP-based spectrophotometric assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 398.3, ALogP 6.18, HBA 2, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Cc1cc(=O)n2nc(SCc3ccc(Cl)cc3)nc2[nH]1
InChIKey: SLZAEQKODIKXMS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 306.78, ALogP 2.67, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): O=C(CNCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)NCCCCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: IJKRDSCDYRZJJR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1020.8
Compound (SMILES): O=C(NOCCNCCCCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: PWQJWNLNEPZNTO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 963.75, ALogP 5.91, HBA 13, HBD 3, PSA 154.9, QED 0.04
Compound (SMILES): O=C(NOCCNCCCCS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: YDFSDDKFOSTEEY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 985.78, ALogP 4.93, HBA 14, HBD 3, PSA 171.97, QED 0.05
Compound (SMILES): O=C(NOCCOCCOCCOCCN1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: RXVJKLFGWMBSIF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 982.75, ALogP 5.28, HBA 15, HBD 2, PSA 153.49, QED 0.05
Compound (SMILES): CCOC1(c2ccccc2)SC=C(C)n2c1noc2=O
InChIKey: WDOSFJUFPBCYSV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 30 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 290.34, ALogP 2.64, HBA 6, HBD 0, PSA 57.26, QED 0.87
Compound (SMILES): CC1=CSC(OCC(F)(F)F)(c2ccccc2)c2noc(=O)n21
InChIKey: VSXVLXGKPWRIGL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 30 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 344.31, ALogP 3.18, HBA 6, HBD 0, PSA 57.26, QED 0.86
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4ccc(=O)[nH]c4=O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: UFIRYHFLJQOEAU-PFILIUQBSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Induction of recombinant human RNase L activity expressed in Escherichia coli using F-5'-r(C11U2C7)-3' as substrate by polyacrylamide gel electrophoresis
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1311.81
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4ccc(=O)[nH]c4=O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: NYTXDEAGAFCXMY-KBVNVRBWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Induction of recombinant human RNase L activity expressed in Escherichia coli using F-5'-r(C11U2C7)-3' as substrate by polyacrylamide gel electrophoresis
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1325.84
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4n4ccc(=O)[nH]c4=O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: ICQXGBMDBWSOTN-KBVNVRBWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Induction of recombinant human RNase L activity expressed in Escherichia coli using F-5'-r(C11U2C7)-3' as substrate by polyacrylamide gel electrophoresis
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1245.86
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: BRIHAACKPPOGFX-LIRFIBJLSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Induction of recombinant human RNase L activity expressed in Escherichia coli using F-5'-r(C11U2C7)-3' as substrate by polyacrylamide gel electrophoresis
Measurement: EC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1268.9
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4CO)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: XKDNMRFXCOMLHF-KBVNVRBWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Induction of recombinant human RNase L activity expressed in Escherichia coli using F-5'-r(C11U2C7)-3' as substrate by polyacrylamide gel electrophoresis
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1245.86
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](C)O[C@H]4n4cc(F)c(=O)[nH]c4=O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: PQPFUZYINPVIOM-NVFIWHIDSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Induction of recombinant human RNase L activity expressed in Escherichia coli using F-5'-r(C11U2C7)-3' as substrate by polyacrylamide gel electrophoresis
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1247.85
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(N)=O)C2CCCCC2)nn1-c1ccc(F)cc1
InChIKey: KESKRYIVBSAWSK-DEOSSOPVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.54, ALogP 3.86, HBA 6, HBD 2, PSA 108.47, QED 0.51
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)N(C)C)C2CCCCC2)nn1-c1ccc(F)cc1
InChIKey: XDPWGAPPBCBLKQ-SANMLTNESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.59, ALogP 4.46, HBA 6, HBD 1, PSA 85.69, QED 0.49
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)NCc2ccccc2)C2CCCCC2)nn1-c1ccc(F)cc1
InChIKey: YZHOANFTQGINSG-HKBQPEDESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.67, ALogP 5.69, HBA 6, HBD 2, PSA 94.48, QED 0.26
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)NO)C2CCCCC2)nn1-c1ccc(F)cc1
InChIKey: QVUWZMDUWOICQH-DEOSSOPVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.54, ALogP 3.88, HBA 7, HBD 3, PSA 114.71, QED 0.32
Compound (SMILES): COC(=O)CNC(=O)[C@@H](NC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(F)cc2)n1)C1CCCCC1
InChIKey: NFRVPRGLNPTRJD-MHZLTWQESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.6, ALogP 3.66, HBA 8, HBD 2, PSA 120.78, QED 0.37
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)NCC(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1
InChIKey: XXCDAJJMNWOFIR-SANMLTNESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.58, ALogP 3.58, HBA 7, HBD 3, PSA 131.78, QED 0.36
Compound (SMILES): O=C(N[C@H](C(=O)O)C1CCCCC1)c1cc(-c2c(O)cccc2O)n(-c2ccc(F)cc2)n1
InChIKey: NQWHGRNVOAMUNV-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.47, ALogP 3.85, HBA 6, HBD 4, PSA 124.68, QED 0.45
Compound (SMILES): COc1cccc(O)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1
InChIKey: VNCIFQOTMOJYNR-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.5, ALogP 4.16, HBA 6, HBD 3, PSA 113.68, QED 0.48
Compound (SMILES): O=C(N[C@H](C(=O)O)C1CCCCC1)c1cc(-c2ccccc2)n(-c2ccc(F)cc2)n1
InChIKey: AROICVXZIHBWSI-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.47, ALogP 4.44, HBA 4, HBD 2, PSA 84.22, QED 0.62
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1
InChIKey: BYKDAVQSIBGKGQ-KRWDZBQOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.4, ALogP 3.08, HBA 4, HBD 2, PSA 84.22, QED 0.86
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)nn1-c1ccc(F)cc1
InChIKey: CIOTYVNIEFAUMC-HNNXBMFYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.46, ALogP 2.14, HBA 7, HBD 3, PSA 145.77, QED 0.41
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)nn1-c1ccc(F)cc1
InChIKey: REDOMXZTRIJWFC-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.62, ALogP 4.57, HBA 8, HBD 3, PSA 141.01, QED 0.27
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCCCN)C(=O)O)nn1-c1ccc(F)cc1
InChIKey: RTNFNFXNMWCVNV-KRWDZBQOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.5, ALogP 3.01, HBA 7, HBD 3, PSA 128.7, QED 0.37
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1-c1ccc(F)cc1
InChIKey: TUNZYSMSTFSVDK-KRWDZBQOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 469.51, ALogP 4.31, HBA 6, HBD 2, PSA 102.68, QED 0.46
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1
InChIKey: VHQDBWUQVXLXFT-HXUWFJFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 495.55, ALogP 4.85, HBA 6, HBD 2, PSA 102.68, QED 0.44
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1-c1ccc(F)cc1
InChIKey: CPULTTQFADDSLA-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 523.61, ALogP 5.63, HBA 6, HBD 2, PSA 102.68, QED 0.34
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)nn1-c1ccc(F)cc1
InChIKey: ZZCLXDASRJGXPZ-JCNLHEQBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.5, ALogP 4.07, HBA 6, HBD 2, PSA 102.68, QED 0.54
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N2CC[C@H](C(=O)O)C2)nn1-c1ccc(F)cc1
InChIKey: LVJNEAKPHQCMLK-AWEZNQCLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.44, ALogP 3.24, HBA 6, HBD 1, PSA 93.89, QED 0.63
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C(C)C)nn1-c1ccc(F)cc1
InChIKey: TXJFTVDVQYRUQE-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 3.53, HBA 6, HBD 2, PSA 102.68, QED 0.55
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)Nc2ccccc2C(=O)O)nn1-c1ccc(F)cc1
InChIKey: DHVPLTSFRMEZAS-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.45, ALogP 4.65, HBA 6, HBD 2, PSA 102.68, QED 0.42
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)c2ccccc2)nn1-c1ccc(F)cc1
InChIKey: MQPLVIUKJRBWFK-DEOSSOPVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.48, ALogP 4.25, HBA 6, HBD 2, PSA 102.68, QED 0.4
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)nn1-c1ccc(F)cc1
InChIKey: OEMAGBIOQZCAQJ-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.5, ALogP 4.12, HBA 6, HBD 2, PSA 102.68, QED 0.37
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)CC(=O)O)nn1-c1ccc(F)cc1
InChIKey: BKIKIBZQDFIDCV-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 517.56, ALogP 4.9, HBA 6, HBD 2, PSA 102.68, QED 0.29
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)n(-c2ccc(F)cc2)n1
InChIKey: KUYMZGATCBKJSW-DEOSSOPVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.52, ALogP 4.46, HBA 6, HBD 2, PSA 102.68, QED 0.49
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](C(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1
InChIKey: WXWDASPOKBCBCE-XMMPIXPASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.52, ALogP 4.46, HBA 6, HBD 2, PSA 102.68, QED 0.49
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(F)cc2)n1)C1CCCCC1
InChIKey: CDUCTPJOMINZRB-VWLOTQADSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.55, ALogP 4.55, HBA 7, HBD 1, PSA 91.68, QED 0.46
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NCC2CCCCC2)nn1-c1ccc(F)cc1
InChIKey: AUKIVLCMXATZDC-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.52, ALogP 5.01, HBA 5, HBD 1, PSA 65.38, QED 0.56
Compound (SMILES): CC1=CC(=O)C(C2CCCCC2)=C/C1=N/OS(=O)(=O)c1ccccc1
InChIKey: RSMZOLWJZGIWOV-ZZEZOPTASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin)
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 359.45, ALogP 3.78, HBA 5, HBD 0, PSA 72.8, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIKey: DJAUDRYHVNOPNC-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 431.81, ALogP 3.22, HBA 7, HBD 3, PSA 114.47, QED 0.57
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIKey: QTDAKIJYNHGZGQ-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 551.96, ALogP 5.19, HBA 8, HBD 3, PSA 123.7, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIKey: APEBZRPPOOOJJN-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 458.27, ALogP 3.19, HBA 7, HBD 3, PSA 114.47, QED 0.54
Compound (SMILES): CCOc1cc2ncnc(N[C@@H](C)c3ccccc3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIKey: KIKYDYDKITYLHU-UGSOOPFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 421.46, ALogP 3.25, HBA 7, HBD 3, PSA 114.47, QED 0.54
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCC4CC4)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIKey: ZRBZFNJBNHOGKU-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 37.81 nM (pChEMBL 7.420000076293945)
Descriptors: MW 497.94, ALogP 4.26, HBA 8, HBD 3, PSA 123.7, QED 0.4
Compound (SMILES): O=C1N[C@H](C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCN2CCCCC2)CO1
InChIKey: PABOJZLNADUBBE-NRFANRHFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 25.53 nM (pChEMBL 7.590000152587891)
Descriptors: MW 528.97, ALogP 4.08, HBA 8, HBD 3, PSA 117.71, QED 0.4
Compound (SMILES): O=C1N[C@H](C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN2CCOCC2)CO1
InChIKey: BFRZHSWXTMOYRY-NRFANRHFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 544.97, ALogP 3.31, HBA 9, HBD 3, PSA 126.94, QED 0.35
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)[C@H]1COC(=O)N1
InChIKey: QTDAKIJYNHGZGQ-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 110.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 551.96, ALogP 5.19, HBA 8, HBD 3, PSA 123.7, QED 0.26
Compound (SMILES): CCOC1(c2ccc(OC)cc2)SC=C(C)n2c1noc2=O
InChIKey: NOUNNUKHTXRANT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 30 mins by LC-MS analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 320.37, ALogP 2.65, HBA 7, HBD 0, PSA 66.49, QED 0.86
Compound (SMILES): CCOC1(c2ccccc2)Sc2ccccc2-n2c1noc2=O
InChIKey: MSZDDEBDBYXWHC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 30 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.38, ALogP 3.17, HBA 6, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): CCOC1(c2ccc(OC)cc2)Sc2ccccc2-n2c1noc2=O
InChIKey: NFLRTHKJRLAVGF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 30 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.4, ALogP 3.18, HBA 7, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1ccc(C2(OCC(F)(F)F)Sc3ccccc3-n3c2noc3=O)cc1
InChIKey: AWBSGIHJNCVFLA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 30 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.37, ALogP 3.72, HBA 7, HBD 0, PSA 66.49, QED 0.65
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/C1CCN(Cc3ccc4c(c3)OCO4)CC1)C2
InChIKey: SSNKBYPYCIBWEY-VXLYETTFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 25195 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.47, ALogP 4, HBA 5, HBD 0, PSA 48, QED 0.74
Compound (SMILES): COc1cccc2c1C(=O)/C(=C/C1CCN(Cc3ccc4c(c3)OCO4)CC1)C2
InChIKey: SVXQNAFUZDCNTM-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 11135 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.47, ALogP 4, HBA 5, HBD 0, PSA 48, QED 0.74
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(OC2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-LANYYJDVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1
InChIKey: CJOPBFDUHIHVCL-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 575.66, ALogP 3.38, HBA 6, HBD 2, PSA 77.15, QED 0.47
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1
InChIKey: QEJKKHFGBNUEGG-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 576.65, ALogP 2.78, HBA 7, HBD 2, PSA 90.04, QED 0.47
Compound (SMILES): Cl.Cl.NCCc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)cc4)c3)CC2)c1
InChIKey: JDOGVWLLUZMUDG-ROPHLPQBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 534.61, ALogP 3.47, HBA 5, HBD 2, PSA 87.9, QED 0.48
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(O[C@H]2CCNC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1
InChIKey: JGXONZYGLFOACC-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 576.64, ALogP 3.71, HBA 6, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(O[C@@H]2CCNC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1
InChIKey: JGXONZYGLFOACC-IBUTWNQASA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 576.64, ALogP 3.71, HBA 6, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(C2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1
InChIKey: IQUGJRPCBAAGDG-UJXPALLWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 574.67, ALogP 4.44, HBA 5, HBD 2, PSA 73.91, QED 0.46
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)c(F)c3)c2)CC1
InChIKey: RXRBLRCCNYAAIZ-ROPHLPQBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 593.65, ALogP 3.52, HBA 6, HBD 2, PSA 77.15, QED 0.46
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIKey: KTKFYLCCPOUIDU-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 563.72, ALogP 3.62, HBA 6, HBD 2, PSA 77.15, QED 0.56
Compound (SMILES): CC1CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: DWGJLVUQLNCYRY-NLLOFFCTSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 577.75, ALogP 3.87, HBA 6, HBD 2, PSA 77.15, QED 0.54
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(F)(F)F)CC3)c2)CC1
InChIKey: UBAYHYITHIIIFH-ATKMAISXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 631.72, ALogP 4.41, HBA 6, HBD 2, PSA 77.15, QED 0.46
Compound (SMILES): CC(=O)Nc1cc(Nc2c(Cl)ccc3c2OCO3)ccn1
InChIKey: HHUXKSOUNQHSLC-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 305.72, ALogP 3.17, HBA 5, HBD 2, PSA 72.48, QED 0.91
Compound (SMILES): CCC(=O)Nc1cc(Nc2c(Cl)ccc3c2OCO3)ccn1
InChIKey: JIDIXQFDQBUUAT-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.75, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.9
Compound (SMILES): CC(C)C(=O)Nc1cc(Nc2c(Cl)ccc3c2OCO3)ccn1
InChIKey: MZGLQMQJGXYIGA-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.78, ALogP 3.8, HBA 5, HBD 2, PSA 72.48, QED 0.89
Compound (SMILES): O=C(Nc1cc(Nc2c(Cl)ccc3c2OCO3)ccn1)C1CC1
InChIKey: ZTXXEELHURWZPL-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 331.76, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.9
Compound (SMILES): O=C(Nc1cc(Nc2c(Cl)ccc3c2OCO3)ccn1)C1CCC1
InChIKey: JWRGOSAZFXTJLY-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.79, ALogP 3.95, HBA 5, HBD 2, PSA 72.48, QED 0.88
Compound (SMILES): O=C(Nc1cc(Nc2c(Cl)ccc3c2OCO3)ccn1)C1CCCC1
InChIKey: ZFRIDMBTCHDVFS-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 359.81, ALogP 4.34, HBA 5, HBD 2, PSA 72.48, QED 0.85
Compound (SMILES): O=C(Nc1cc(Nc2c(Cl)ccc3c2OCO3)ccn1)c1ccccc1
InChIKey: BHASFWDDVLVSNA-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 367.79, ALogP 4.46, HBA 5, HBD 2, PSA 72.48, QED 0.71
Compound (SMILES): O=C(Nc1cc(Nc2ccccc2Cl)ccn1)C1CC1
InChIKey: CWTJLWBOIVHCFF-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 287.75, ALogP 3.83, HBA 3, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): O=C(Nc1cc(Nc2cccc3c2OCO3)ccn1)C1CC1
InChIKey: FATJMJQRKFTGNE-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 297.31, ALogP 2.9, HBA 5, HBD 2, PSA 72.48, QED 0.91
Compound (SMILES): O=C(Nc1cc(Nc2ccccc2)ccn1)C1CC1
InChIKey: BBEWTANMABODKI-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 253.31, ALogP 3.17, HBA 3, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): O=C(Nc1cc(Nc2ccncc2)ccn1)C1CC1
InChIKey: HIIYGFYIMYWDAH-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 254.29, ALogP 2.57, HBA 4, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): O=C(Nc1cc(Nc2c(Cl)cnc3c2OCO3)ccn1)C1CC1
InChIKey: WJASKODGMHBDFO-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 332.75, ALogP 2.95, HBA 6, HBD 2, PSA 85.37, QED 0.89
Compound (SMILES): CN(c1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cnc2c1OCO2
InChIKey: MVBLMLLKVFDPMS-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 346.77, ALogP 2.98, HBA 6, HBD 1, PSA 76.58, QED 0.92
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCC2CCCCC2C1
InChIKey: RBFYBWMYGDMWMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 340.47, ALogP 3.57, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1Cc2ccccc2C1
InChIKey: CXXWGJNYYONTKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]Mesulergine from rat 5-HT2C receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 320.39, ALogP 3.08, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): c1ccc2c(c1)CCN(CCCCc1c[nH]c3ccccc13)C2
InChIKey: PVACCLSEBPABQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1689 nM (pChEMBL 5.769999980926514)
Descriptors: MW 304.44, ALogP 4.55, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): Cl.Fc1ccc2c(c1)CC(CCN1CCc3ccccc3C1)C2
InChIKey: CPKFIRXOQTXZFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 295.4, ALogP 3.99, HBA 1, HBD 0, PSA 3.24, QED 0.83
Compound (SMILES): Cl.Fc1ccc(CCCCN2CCc3ccccc3C2)cc1
InChIKey: ABCIREFWVKRPQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 283.39, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.74