lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: SYEFMYZIOKNUOV-XZOYJPPVSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 548.64, ALogP 3.16, HBA 6, HBD 6, PSA 183.43, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)C1c2ccccc2-c2ccccc21)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: BSPKMHJPUIHUSL-VXKWHMMOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 546.63, ALogP 3.14, HBA 6, HBD 6, PSA 183.43, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1(C(C)C)C=CCC=C1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: UYKOWVUHJQWAPV-LNLFQRSKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 502.62, ALogP 2.48, HBA 6, HBD 6, PSA 183.43, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: QAEFCKZEIVCTGO-HYVJGQCMSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 562.63, ALogP 2.87, HBA 7, HBD 6, PSA 200.5, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(C)c1ccc2cc(OC)ccc2c1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: IBHXZAXPGNLUTB-HUVXLGDGSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 566.66, ALogP 3.29, HBA 7, HBD 6, PSA 192.66, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)c1ccc(N2Cc3ccccc3C2=O)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: XYIKGLDYJXJMRI-MTSQGGNFSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 617.71, ALogP 3.29, HBA 7, HBD 6, PSA 203.74, QED 0.09
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(C)C)c2nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co2)cc1
InChIKey: FCUFGTKWVJJAOR-VRJTXETASA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 542.68, ALogP 3.33, HBA 6, HBD 6, PSA 183.43, QED 0.11
Compound (SMILES): Cc1oc([C@H](CC(C)C)NC(=O)OC(C)(C)C)nc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SJUFPNHVHQPVSM-KBPBESRZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in human MDM cells assessed as inhibition of C3a-induced Ca2+ response measured for 60 secs by fluorescence assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 468.56, ALogP 2.04, HBA 7, HBD 6, PSA 192.66, QED 0.16
Compound (SMILES): NC(=O)NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: LPAZKPNBAOESOP-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from human C3aR expressed in rat RBL-2H3 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.47, ALogP 1.85, HBA 4, HBD 4, PSA 130.75, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCC(=O)Nc1nc2ccccc2[nH]1
InChIKey: LQDJVORSHXSUQI-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 preincubated for 5 mins followed by substrate addition measured for 60 mins by plate reader assay
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 343.52, ALogP 6.2, HBA 2, HBD 2, PSA 57.78, QED 0.43
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(Nc3ccc(CCO)cc3)C2=O)cc1
InChIKey: AJDMSARFYPOETQ-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 preincubated for 5 mins followed by substrate addition measured for 60 mins by plate reader assay
Measurement: IC50 = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 368.43, ALogP 2.75, HBA 5, HBD 2, PSA 78.87, QED 0.7
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cc(O)c(O)c(O)c1
InChIKey: FDXVECHDYOYVRS-WSDLNYQXSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 preincubated for 5 mins followed by substrate addition measured for 60 mins by plate reader assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 378.38, ALogP 3.15, HBA 6, HBD 4, PSA 111.38, QED 0.3
Compound (SMILES): CN1CCN(C(=O)CNC2CC2c2cccc(OCC[C@H](NC(=O)c3ccccc3)C(=O)NCc3ccccc3)c2)CC1
InChIKey: UYZLAIWZJQKILP-HRONLVMISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Time-dependent inhibition of full length human fusion His6 tagged LSD1 expressed in Escherichia coli BL21(DE3) cells using H3K4me2 peptide substrate preincubated for 5 mins by peroxidase-coupled method
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 583.73, ALogP 2.79, HBA 6, HBD 3, PSA 103.01, QED 0.29
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)NC(C)(C)C
InChIKey: PEDOGOCHQLUZPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immuno assay
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 274.32, ALogP 1.76, HBA 4, HBD 2, PSA 76.02, QED 0.83
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)NC1CCCCC1
InChIKey: WGVRKVJTYPVIQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immuno assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.36, ALogP 2.29, HBA 4, HBD 2, PSA 76.02, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)Nn1c(CO[N+](=O)[O-])nc2ccccc2c1=O
InChIKey: MWJFDKTZPYAIOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immuno assay
Measurement: IC50 = 12460 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.32, ALogP 1.16, HBA 7, HBD 2, PSA 128.39, QED 0.64
Compound (SMILES): O=C(NC1CCCCC1)Nn1c(CO[N+](=O)[O-])nc2ccccc2c1=O
InChIKey: YOPDQBLDTBUVGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immuno assay
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 361.36, ALogP 1.69, HBA 7, HBD 2, PSA 128.39, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)Nn1c(CO[N+](=O)[O-])nc2ccccc2c1=O
InChIKey: FGSQTCAUPSTOCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immuno assay
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 355.31, ALogP 1.88, HBA 7, HBD 2, PSA 128.39, QED 0.53
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NS(=O)(=O)c1ccccc1
InChIKey: GNESYOWNNIXWID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immuno assay
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 315.35, ALogP 1.64, HBA 5, HBD 1, PSA 81.06, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Nn2c(C)nc3ccccc3c2=O)cc1
InChIKey: IDLPKRHBOZMBHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immuno assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 329.38, ALogP 1.95, HBA 5, HBD 1, PSA 81.06, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nn2c(C)nc3ccccc3c2=O)cc1
InChIKey: HGDKMVDAZTYZDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immuno assay
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 372.41, ALogP 1.6, HBA 6, HBD 2, PSA 110.16, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(CO[N+](=O)[O-])n1NS(=O)(=O)c1ccccc1
InChIKey: YNFVJKKXDCKNRB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immuno assay
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 376.35, ALogP 1.04, HBA 8, HBD 1, PSA 133.43, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)Nn2c(CO[N+](=O)[O-])nc3ccccc3c2=O)cc1
InChIKey: WNTSQFJSXJCKQI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immuno assay
Measurement: IC50 = 11660 nM (pChEMBL 4.929999828338623)
Descriptors: MW 390.38, ALogP 1.35, HBA 8, HBD 1, PSA 133.43, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nn2c(CO[N+](=O)[O-])nc3ccccc3c2=O)cc1
InChIKey: MVRMCKAAMSCUJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by enzyme immuno assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.4, ALogP 1, HBA 9, HBD 2, PSA 162.53, QED 0.41
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1[C@H]1CC[C@H](O)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: DGUFRRJUHIZTQE-AQYVVDRMSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK-1 (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 477.57, ALogP 4.66, HBA 7, HBD 2, PSA 113.53, QED 0.39
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1[C@H]1CC[C@@H](CO)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: QPKFIZDVDMZSPR-IQGASKDCSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK-1 (unknown origin)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 491.59, ALogP 4.91, HBA 7, HBD 2, PSA 113.53, QED 0.36
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1[C@H]1CC[C@@H](CO)CC1)c1cccc(C(F)(F)F)c1
InChIKey: UUTHPYJPFVUVPN-OKDJAKQTSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK-1 (unknown origin)
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 514.59, ALogP 6.02, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: IEOZVBDPTHRYGK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK-1 (unknown origin)
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 455.52, ALogP 5.17, HBA 6, HBD 1, PSA 93.3, QED 0.32
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: CLRGCYMGDBZQTB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK-1 (unknown origin)
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 478.52, ALogP 6.28, HBA 4, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccc(CCO)cc1)c1cccc(C(F)(F)F)c1
InChIKey: DQEKCEBMQCYICP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK-1 (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.57, ALogP 5.82, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2[C@H]1CC[C@@H](CO)CC1
InChIKey: KBRPQKGSDUPEBR-MOBUCQHHSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 516.56, ALogP 6.02, HBA 5, HBD 3, PSA 96.25, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccc(CO)cc2n1[C@H]1CC[C@@H](CO)CC1)c1cccc(C(F)(F)F)c1
InChIKey: FZAQHOQVGPMYDL-UJKQEGAGSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 447.46, ALogP 4.52, HBA 5, HBD 3, PSA 87.38, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2-c1ccc(CCCO)cc1
InChIKey: RGJUJSDOHVLJHD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK-1 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 516.55, ALogP 5.06, HBA 8, HBD 2, PSA 136.59, QED 0.14
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CCC(NCc1ccccc1)CC2
InChIKey: WKGQZQOSXNTTNI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma1 receptor in guniea pig brain cortex membranes by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 296.37, ALogP 3.63, HBA 3, HBD 1, PSA 55.17, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CCC(NCCc1ccccc1)CC2
InChIKey: DYOFAMKWNXOMBX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma1 receptor in guniea pig brain cortex membranes by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 310.4, ALogP 3.67, HBA 3, HBD 1, PSA 55.17, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CCC(NCCCc1ccccc1)CC2
InChIKey: ZCIHOOYQUGPXHZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma1 receptor in guniea pig brain cortex membranes by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 324.42, ALogP 4.06, HBA 3, HBD 1, PSA 55.17, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CCC(NCCCCc1ccccc1)CC2
InChIKey: AXPJTEPRVLKIKC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma1 receptor in guniea pig brain cortex membranes by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 338.45, ALogP 4.45, HBA 3, HBD 1, PSA 55.17, QED 0.35
Compound (SMILES): Fc1ccc(-c2noc(C3CCc4c(nnn4C4CCCC4)C3)n2)cc1
InChIKey: UXDSKMZZDCGOBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modification of human recombinant mGlu5 receptor expressed in U2OS cells assessed as potentiation of glutamate-induced Ca2+ flux in presence of EC20 glutamate
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 353.4, ALogP 3.85, HBA 6, HBD 0, PSA 69.63, QED 0.72
Compound (SMILES): CC(C)(C)n1nnc2c1CCC(n1cnc(-c3ccc(F)cc3)n1)C2
InChIKey: GOFBHAFTRPSQBA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.41, ALogP 3.16, HBA 6, HBD 0, PSA 61.42, QED 0.72
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: RTBBZNOSANWPBI-ZPJKPQIISA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Inhibition of mouse uPA for 15 mins using pyro-Glu-Gly-Arg-p-nitroanilide as substrate
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1188.35
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: WRGPIGGAVZQKSB-ZSEJDYQNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Mus musculus
UniProt: P26262
Assay: Inhibition of mouse plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1228.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DAZKRYLEGWSBDU-RSOQHMFVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1221.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LECDADCSAFKFQE-LEXUIDAJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1278.62
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHKHDWZCCRSLRV-GAHVENFSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1260.56
Compound (SMILES): Fc1cnc(Nc2cccc(N3CCOCC3)c2)nc1Nc1c(F)cccc1F
InChIKey: ZNQWJLREBSRVBU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 401.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.31, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1)c1ccncc1
InChIKey: FDAYZHDVQHDQGW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 418.41, ALogP 4.89, HBA 6, HBD 3, PSA 91.83, QED 0.41
Compound (SMILES): CN1CCC(C(=O)Nc2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)CC1
InChIKey: HCYJZHFDACGFQX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 438.48, ALogP 4.52, HBA 6, HBD 3, PSA 82.18, QED 0.52
Compound (SMILES): CC(=O)N1CCCN(C(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)CC1
InChIKey: HPVUSXYRRLEIOH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 466.49, ALogP 3.94, HBA 6, HBD 2, PSA 90.46, QED 0.59
Compound (SMILES): CN(C)CCNC(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIKey: UUDACZFYVGYWFK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 412.44, ALogP 3.53, HBA 6, HBD 3, PSA 82.18, QED 0.53
Compound (SMILES): CN(C)CC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIKey: QWUFJOPBOHFZST-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 398.42, ALogP 3.74, HBA 6, HBD 3, PSA 82.18, QED 0.56
Compound (SMILES): COCC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIKey: DRLYKENBFABLON-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.37, ALogP 3.83, HBA 6, HBD 3, PSA 88.17, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)CC1
InChIKey: KHIUERHSMDLIPH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.46, ALogP 3.63, HBA 6, HBD 2, PSA 73.39, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc(F)c(Nc2ccc(F)cc2)n1
InChIKey: CUOAVZSCGCGQOW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 4, HBA 7, HBD 2, PSA 65.55, QED 0.62
Compound (SMILES): COc1ccc(CCN(CCc2ccc3c(c2)OCO3)Cc2ccccc2)cc1OC
InChIKey: ZNUXFDOCRFUTSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor stably expressed in HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 419.52, ALogP 4.72, HBA 5, HBD 0, PSA 40.16, QED 0.48
Compound (SMILES): COc1ccc(CCN(CCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: ZNLILBIPXCBHOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5-HT2B receptor expressed in Flp-In HEK cells in the presence of agonist preincubated for 10 mins by FLIPR based calcium mobilization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.55, ALogP 4.76, HBA 5, HBD 0, PSA 40.16, QED 0.44
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SGVJKODGLNRNLW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor expressed in stable fibroblast after 90 mins by scintillation counting method
Measurement: Ki = 1729 nM (pChEMBL 5.760000228881836)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): COc1ccccc1CCCN(CCc1ccc(OC)c(OC)c1)CCc1ccc2c(c1)OCO2
InChIKey: QHMQGMZNIPQZHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5-HT2B receptor expressed in Flp-In HEK cells in the presence of agonist preincubated for 10 mins by FLIPR based calcium mobilization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.6, ALogP 5.16, HBA 6, HBD 0, PSA 49.39, QED 0.34
Compound (SMILES): COc1cccc(CCCN(CCc2ccc(OC)c(OC)c2)CCc2ccc3c(c2)OCO3)c1
InChIKey: AFSOLQMDOYDYJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5-HT2B receptor expressed in Flp-In HEK cells in the presence of agonist preincubated for 10 mins by FLIPR based calcium mobilization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 477.6, ALogP 5.16, HBA 6, HBD 0, PSA 49.39, QED 0.34
Compound (SMILES): COc1ccc(CCCN(CCc2ccc(OC)c(OC)c2)CCc2ccc3c(c2)OCO3)cc1
InChIKey: UDHMYZKABNGRNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5-HT2B receptor expressed in Flp-In HEK cells in the presence of agonist preincubated for 10 mins by FLIPR based calcium mobilization assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.6, ALogP 5.16, HBA 6, HBD 0, PSA 49.39, QED 0.34
Compound (SMILES): COc1ccc(OC)c(CCCN(CCc2ccc(OC)c(OC)c2)CCc2ccc3c(c2)OCO3)c1
InChIKey: NNXMXZAHWDHMEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5-HT2B receptor expressed in Flp-In HEK cells in the presence of agonist preincubated for 10 mins by FLIPR based calcium mobilization assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 507.63, ALogP 5.17, HBA 7, HBD 0, PSA 58.62, QED 0.3
Compound (SMILES): COc1ccc(CCN(CCCc2cc(OC)c(OC)c(OC)c2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: ZJLOUQPMUBFJJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5-HT2B receptor expressed in Flp-In HEK cells in the presence of agonist preincubated for 10 mins by FLIPR based calcium mobilization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 537.65, ALogP 5.18, HBA 8, HBD 0, PSA 67.85, QED 0.26
Compound (SMILES): COc1cccc(CCCN(CCc2ccc(OC)c(OC)c2)Cc2ccc3c(c2)OCO3)c1
InChIKey: KXLGJQORDAMVDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in Flp-IN HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 463.57, ALogP 5.12, HBA 6, HBD 0, PSA 49.39, QED 0.37
Compound (SMILES): COc1ccc(CCN(CCCc2cc(OC)c(OC)c(OC)c2)Cc2ccc3c(c2)OCO3)cc1OC
InChIKey: WZHZPRTUZZDMJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5-HT2B receptor expressed in Flp-In HEK cells in the presence of agonist preincubated for 10 mins by FLIPR based calcium mobilization assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 523.63, ALogP 5.14, HBA 8, HBD 0, PSA 67.85, QED 0.29
Compound (SMILES): COc1ccc(CCN(CC/C=C\c2ccccc2)Cc2ccc3c(c2)OCO3)cc1OC
InChIKey: NDYLNXWFYKIBLT-POHAHGRESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in Flp-IN HEK cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 445.56, ALogP 5.58, HBA 5, HBD 0, PSA 40.16, QED 0.39
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccs3)cc2c1
InChIKey: NCFDLDNOVBBFGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 242.3, ALogP 3.83, HBA 3, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccnc3)cc2c1
InChIKey: ZGNNKZMTHVGSGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 237.26, ALogP 3.16, HBA 3, HBD 0, PSA 43.1, QED 0.61
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc4ccccc34)cc2c1
InChIKey: QIKZGWFGTJQVPV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 286.33, ALogP 4.92, HBA 2, HBD 0, PSA 30.21, QED 0.46
Compound (SMILES): Cc1ccc2oc(=O)c(-c3c[nH]c4ccccc34)cc2c1
InChIKey: TYLMPTOYFALMLU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 275.31, ALogP 4.25, HBA 2, HBD 1, PSA 46, QED 0.53
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OCCBr)c3)cc2c1
InChIKey: CJGUGSJGGULCKI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 359.22, ALogP 4.54, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OCCCBr)c3)cc2c1
InChIKey: ISHKJWBAICESMB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 373.25, ALogP 4.93, HBA 3, HBD 0, PSA 39.44, QED 0.36
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OCCCCBr)c3)cc2c1
InChIKey: BKGUXURSCXCLRJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 10710 nM (pChEMBL 4.96999979019165)
Descriptors: MW 387.27, ALogP 5.32, HBA 3, HBD 0, PSA 39.44, QED 0.33
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OCCCN(C)C)c3)cc2c1
InChIKey: DDVGUYFFXMBKJJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 904.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 337.42, ALogP 4.1, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OCCCCN(C)C)c3)cc2c1
InChIKey: HPNIMUYJXYOPAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 351.45, ALogP 4.49, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(OC(=O)c4ccccc4)c3)cc2c1
InChIKey: FIDBVTFKNCCSFL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red probe-based fluorometric analysis
Measurement: IC50 = 651.1 nM (pChEMBL 6.190000057220459)
Descriptors: MW 356.38, ALogP 4.99, HBA 4, HBD 0, PSA 56.51, QED 0.29
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: VXOBXKQLNWYQPQ-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Antagonist activity at glucocorticoid receptor in rat primary hepatocytes assessed as inhibition of glucocorticoid-induced TAT activity
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 582.58, ALogP 5.33, HBA 6, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): O=C(c1ncc[nH]1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: UBVLDRKGWUBHPL-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 571.56, ALogP 4.66, HBA 6, HBD 1, PSA 100.95, QED 0.28
Compound (SMILES): O=C(c1cccnc1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: BIKVMPGUAXTYEM-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 582.58, ALogP 5.33, HBA 6, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): O=C(c1nccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: VFLIGUOJPWIXKF-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 588.61, ALogP 5.39, HBA 7, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): O=C(c1cocn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: UEESFLUCEGWVOT-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 572.54, ALogP 4.92, HBA 7, HBD 0, PSA 98.3, QED 0.25
Compound (SMILES): O=C(c1ccco1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: RKYSVHVGDAGNFR-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 571.55, ALogP 5.53, HBA 6, HBD 0, PSA 85.41, QED 0.23
Compound (SMILES): O=C(c1cccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: QTUJOJQKVZCFNO-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 587.62, ALogP 6, HBA 6, HBD 0, PSA 72.27, QED 0.21
Compound (SMILES): O=C(c1cscn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: MCABQMUFDIVABH-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 588.61, ALogP 5.39, HBA 7, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): O=C(c1cnccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: PSRYZELHXJZMMX-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 583.57, ALogP 4.72, HBA 7, HBD 0, PSA 98.05, QED 0.25
Compound (SMILES): O=C(c1cncs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: CPULJCNEOSVPHR-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 588.61, ALogP 5.39, HBA 7, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIKey: AJJYMQGHGPINNM-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.57, ALogP 4.45, HBA 6, HBD 0, PSA 85.16, QED 0.35
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIKey: AFLJTEIJRPLXFQ-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 582.58, ALogP 5.33, HBA 6, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1
InChIKey: TUPIGZAWTJILKC-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 528.61, ALogP 4.62, HBA 6, HBD 0, PSA 85.16, QED 0.35
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccc(Cl)c1)C2
InChIKey: KJONPTJSPNEFLS-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 549.03, ALogP 4.96, HBA 6, HBD 0, PSA 85.16, QED 0.33
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1
InChIKey: FTUGEGSOHJCEGT-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of glucocorticoid-induced TAT activity after 24 hrs
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 544.61, ALogP 4.32, HBA 7, HBD 0, PSA 94.39, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1
InChIKey: BWJSGTSHQSLHEA-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 528.61, ALogP 4.62, HBA 6, HBD 0, PSA 85.16, QED 0.35
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1
InChIKey: RLAQZEWYCRZWBO-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 539.59, ALogP 4.18, HBA 7, HBD 0, PSA 108.95, QED 0.35
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1
InChIKey: CQEKQSODDBEREV-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 528.61, ALogP 4.62, HBA 6, HBD 0, PSA 85.16, QED 0.35
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C2
InChIKey: QQFZKHCIRPLZKP-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 600.57, ALogP 5.47, HBA 6, HBD 0, PSA 85.16, QED 0.22
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)c(F)c1)C2
InChIKey: GJEYPXYKCVXQTL-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 550.56, ALogP 4.59, HBA 6, HBD 0, PSA 85.16, QED 0.34
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)c(F)c1)C2
InChIKey: XDHAZPTWXFNTTN-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 600.57, ALogP 5.47, HBA 6, HBD 0, PSA 85.16, QED 0.22
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)C2
InChIKey: DDWKZSOZZLKEKY-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Antagonist activity at glucocorticoid receptor in rat primary hepatocytes assessed as inhibition of glucocorticoid-induced TAT activity
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 583.47, ALogP 5.62, HBA 6, HBD 0, PSA 85.16, QED 0.29
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: PPSPTBICLQCIEZ-DIOULYMOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.41, ALogP 2.03, HBA 7, HBD 1, PSA 90.45, QED 0.72
Compound (SMILES): CCS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: GEWSELRSYBADTB-RPVQJOFSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.46, ALogP 1.53, HBA 7, HBD 1, PSA 90.45, QED 0.82
Compound (SMILES): CCCS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: LPPJJIWPPRJITB-DKSSEZFCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.49, ALogP 1.92, HBA 7, HBD 1, PSA 90.45, QED 0.79
Compound (SMILES): CC(C)S(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: UNHNKHXTYPIKDR-DKSSEZFCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.49, ALogP 1.92, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C4CC4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: SUKBIIOMRBFEMR-XVGQJIODSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.47, ALogP 1.67, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: MOXGYTJGIKCZID-XVGQJIODSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.47, ALogP 1.67, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: WWEJERVWWLOAPT-MFMILTCTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 452.53, ALogP 2.45, HBA 7, HBD 1, PSA 90.45, QED 0.77
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCOCC3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: XGANUVHGELJCKT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 670.84, ALogP 5.48, HBA 9, HBD 2, PSA 131.59, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCN(C)CC3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: AYBOXDRWQNSUGF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 683.88, ALogP 5.4, HBA 9, HBD 2, PSA 125.6, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCCCC3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: FWWUCWDEWCUKCM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 668.86, ALogP 6.63, HBA 8, HBD 2, PSA 122.36, QED 0.15
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCCC3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: UMXDYWASOWPJRM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 654.84, ALogP 6.24, HBA 8, HBD 2, PSA 122.36, QED 0.16
Compound (SMILES): CCCNC(=O)c1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1
InChIKey: VLGGEPOONXHUNT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 599.76, ALogP 6.56, HBA 7, HBD 2, PSA 119.12, QED 0.18