lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: IZPKBOCWCKUXSY-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 417.28, ALogP 2.94, HBA 4, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccccc1Cl
InChIKey: BVNLODZNYSUPTH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 402.86, ALogP 2.84, HBA 5, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): CC(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: WXIWIRRZLBKBAI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 274.35, ALogP 1.72, HBA 3, HBD 2, PSA 58.2, QED 0.49
Compound (SMILES): COc1ccc2c(C=C3C(=O)NC(=S)NC3=O)cccc2c1
InChIKey: HNBLDVOULRZFLV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 312.35, ALogP 1.76, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: MWERUFOPKZUFNX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 367.21, ALogP 3.17, HBA 4, HBD 2, PSA 71.34, QED 0.49
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)NC1=S
InChIKey: NASLGRREAVKNNT-FMIVXFBMSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 407.28, ALogP 4.07, HBA 4, HBD 1, PSA 62.55, QED 0.36
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCCN3)no2)cc1
InChIKey: JUWUZLUBIRHYMM-LBPRGKRZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 2.38, HBA 5, HBD 1, PSA 56.52, QED 0.88
Compound (SMILES): COc1cnc(-c2cnc3ccccc3c2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: CIUATZJWGJGLPW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 1.491 nM (pChEMBL 8.829999923706055)
Descriptors: MW 371.4, ALogP 2.98, HBA 5, HBD 2, PSA 92.79, QED 0.58
Compound (SMILES): COc1cnc(/C=C/c2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: PVVJMBBQASQRAX-QPJJXVBHSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1-alpha using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 8 uM ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 364.38, ALogP 3.08, HBA 4, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): COc1cnc(CCc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: PRPGMEHVPYNUSF-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1-alpha using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 8 uM ATP
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 366.4, ALogP 2.69, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): COc1cnc(NCc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: VUVUREKZWANTPW-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1-alpha using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 8 uM ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 349.39, ALogP 2.38, HBA 5, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): COc1cnc(Nc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: KEEOFKPCOCGLAA-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1-alpha using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 8 uM ATP
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 335.37, ALogP 2.51, HBA 5, HBD 3, PSA 91.93, QED 0.68
Compound (SMILES): COc1cnc(OCc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: AECVPUDXLSQNOL-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1-alpha using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 8 uM ATP
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 368.37, ALogP 2.48, HBA 5, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): COc1cnc(Oc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: RSGFGKYUTXQOFV-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1-alpha using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 8 uM ATP
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 336.35, ALogP 2.56, HBA 5, HBD 2, PSA 89.13, QED 0.76
Compound (SMILES): COc1cnc(COc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: VGNSQEJXQARLLC-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1-alpha using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 8 uM ATP
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 368.37, ALogP 2.48, HBA 5, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): COc1cnc(CCc2ccc(F)cc2)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: KNGBZHZRBXFQLV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 365.41, ALogP 3.3, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): COc1cnc(COc2ccc(F)cc2)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: KPGMXAQTPURKMK-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.38, ALogP 3.09, HBA 4, HBD 2, PSA 76.24, QED 0.73
Compound (SMILES): COc1cnc(COc2ccc(F)cc2F)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: BIDPCEXNMCKHCG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 385.37, ALogP 3.23, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: GMIKNOQZLHKCFH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 385.37, ALogP 3.23, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COc1cnc(COc2ccc(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: WYOFSHLAFWJJAZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 381.41, ALogP 3.4, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COc1cnc(COc2cc(F)c(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: FVNNTRZFDXTUGO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 399.4, ALogP 3.54, HBA 4, HBD 2, PSA 76.24, QED 0.69
Compound (SMILES): Cn1c2cnc1OCC/C=C\CCCCOc1ccccc1-2
InChIKey: AGLKQNJMUAORON-HYXAFXHYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at adenosine A3 receptor
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 298.39, ALogP 3.97, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): CCCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: MWKXYRJSVHPPLM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human active MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.43, ALogP 3.33, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): CCCCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: UBHBDSABSVVUTP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human active MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 344.45, ALogP 3.72, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): O=C1NC(=O)C(CCCCCCCC(F)(F)F)(Cc2ccccc2)C(=O)N1
InChIKey: FUYXUEFCWRUMHG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human active MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 384.4, ALogP 3.87, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CCCCCCCCC1(Cc2ccc(OC)cc2)C(=O)NC(=O)NC1=O
InChIKey: BGJNPKHDPBUJSP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human active MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 360.45, ALogP 3.34, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): CCCCCCCCCC1(Cc2ccc(OC)cc2)C(=O)NC(=O)NC1=O
InChIKey: YXQWYGVDVQBPGA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human active MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 374.48, ALogP 3.73, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): COc1ccc(CC2(CCCCCCCC(C)C)C(=O)NC(=O)NC2=O)cc1
InChIKey: JSEADFAWCUECMR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human active MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 388.51, ALogP 3.98, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): COc1ccc(CC2(CCCCCCCC(F)(F)F)C(=O)NC(=O)NC2=O)cc1
InChIKey: GISWZMJMNJMSEO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human active MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 414.42, ALogP 3.88, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): [18F]C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: DGVKMLVLUHANCZ-GJQNQZCXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat brain histamine H3 receptor after 1 hr by gamma counting
Measurement: Kd = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 334.48, ALogP 3.88, HBA 3, HBD 0, PSA 15.71, QED 0.7
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QOOXCQFWUYVSGU-RPBOFIJWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of radioligand [3H]osanetant at human NK3 Y247W mutant expressed in HEK293 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 613.57, ALogP 6.11, HBA 5, HBD 2, PSA 76.9, QED 0.33
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KIWPQCODGUAEAZ-IBGZPJMESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of radioligand [3H]osanetant at human NK3 Y247W mutant expressed in HEK293 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 674.68, ALogP 6.64, HBA 5, HBD 0, PSA 73.82, QED 0.27
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCC[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YUERFHADRHAZBK-QFIPXVFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of radioligand [3H]SP from human NK1 F264Y6.51 mutant expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 597.58, ALogP 7.14, HBA 4, HBD 1, PSA 56.67, QED 0.31
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HCGIROBRNBTDFG-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of radioligand [3H]SP from human NK1 F264Y6.51 mutant expressed in HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 583.55, ALogP 6.75, HBA 4, HBD 1, PSA 56.67, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LIDGXLMPYMRQQO-QHCPKHFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of radioligand [3H]SP from human NK1 F264Y6.51 mutant expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 690.68, ALogP 5.62, HBA 6, HBD 1, PSA 94.05, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LWENKLDZCHEYBQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of radioligand [3H]SP from human NK1 F264Y6.51 mutant expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 660.66, ALogP 6.26, HBA 5, HBD 0, PSA 73.82, QED 0.29
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCC3(CC2)OCCS3(=O)=O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DGDAEJXIYKFTSC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of radioligand [3H]SP from human NK1 F264Y6.51 mutant expressed in HEK293 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 687.68, ALogP 6.92, HBA 6, HBD 0, PSA 79.81, QED 0.27
Compound (SMILES): N=C(Nc1ccc2c(c1)CCN2C1CCNCC1)c1cccs1
InChIKey: BLZNLOLTHDUEOL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of muscarinic M3 receptor
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cccc(N6CCN(C)CC6)c5)nc34)CC2)no1
InChIKey: ROFVRNNNZDBODT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 507.04, ALogP 3.65, HBA 8, HBD 1, PSA 80.56, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1cc(F)c(-c2ccc(C#N)n2C)c(F)c1
InChIKey: YSIQBSLZQKNAIY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor by cellular reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.34, ALogP 2.6, HBA 4, HBD 1, PSA 74.89, QED 0.94
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
InChIKey: AQNABTLMNVINSV-CQSZACIVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 405.47, ALogP 2.01, HBA 10, HBD 2, PSA 116.81, QED 0.63
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
InChIKey: AQNABTLMNVINSV-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 405.47, ALogP 2.01, HBA 10, HBD 2, PSA 116.81, QED 0.63
Compound (SMILES): COc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
InChIKey: IENLGMOXAQMNEH-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in HEK cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.47, ALogP 2.22, HBA 10, HBD 1, PSA 114.01, QED 0.6
Compound (SMILES): COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
InChIKey: DNJDUXGUNICGRU-CQSZACIVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 406.45, ALogP 1.98, HBA 10, HBD 1, PSA 114.01, QED 0.66
Compound (SMILES): CSc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
InChIKey: YRGAMYFKCGEVSN-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 424.53, ALogP 2.94, HBA 10, HBD 1, PSA 104.78, QED 0.55
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(=O)OC
InChIKey: YKAGGFFRPFADFJ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.43, ALogP 1.64, HBA 10, HBD 2, PSA 125.29, QED 0.65
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1C(=O)OC
InChIKey: RPKFIDRFOABFMW-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 369.39, ALogP 1.06, HBA 10, HBD 3, PSA 134.08, QED 0.63
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)C[C@@H]1C[C@@H]1c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: RKXAXJJYZWSYOP-WLYJSVRDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 821.99, ALogP 4.48, HBA 11, HBD 3, PSA 191.56, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: HDWIOVGJBLMAHV-GQGOJWALSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 804.97, ALogP 3.43, HBA 10, HBD 3, PSA 185.57, QED 0.33
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC3(C(=O)NCC#N)CCCCC3)cccc12
InChIKey: HAWLJMVIYCHADS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Phe-Arg-pNA as substrate after 10 mins by fluorimetric analysis
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 414.53, ALogP 2.53, HBA 5, HBD 2, PSA 102.3, QED 0.71
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NC3(C(=O)NCC#N)CCCCC3)c(=O)oc2c1
InChIKey: LJUZFYTVGWCCKX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Phe-Arg-pNA as substrate after 10 mins by fluorimetric analysis
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 424.5, ALogP 2.71, HBA 6, HBD 2, PSA 115.44, QED 0.52
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NC3(C(=O)N(C)N(C)C#N)CCCCC3)c(=O)oc2c1
InChIKey: DAQZLXYFNHPPBP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Phe-Arg-pNA as substrate after 80 mins by fluorimetric analysis
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 453.54, ALogP 2.86, HBA 7, HBD 1, PSA 109.89, QED 0.3
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)C(O)C(C)C.O=C(O)/C=C/C(=O)O
InChIKey: IIMAXKTVRBGIQC-BZELSPTLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 507.12, ALogP 3.29, HBA 5, HBD 3, PSA 84.91, QED 0.5
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(Cc2ccccc2)CC[C@]315)O[C@@H]1CO[C@@H]2CO[C@H]4N21
InChIKey: FUKHSZJGIUNDPB-BYCWXLJDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.56, ALogP 1.86, HBA 8, HBD 2, PSA 83.86, QED 0.66
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(Cc2ccccc2)CC[C@]315)O[C@H]1CO[C@H]2CO[C@@H]4N21
InChIKey: FUKHSZJGIUNDPB-LEFZEYBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 490.56, ALogP 1.86, HBA 8, HBD 2, PSA 83.86, QED 0.66
Compound (SMILES): CC1(C)O[C@H]2N3[C@@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5Cc4ccccc4)[C@H]1O7)[C@H]3OC2(C)C
InChIKey: XQCFLBQQSWNZRE-IVNFQQFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 546.66, ALogP 3.41, HBA 8, HBD 2, PSA 83.86, QED 0.59
Compound (SMILES): CC1(C)O[C@@H]2N3[C@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5Cc4ccccc4)[C@H]1O7)[C@@H]3OC2(C)C
InChIKey: XQCFLBQQSWNZRE-DYGSONBPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 546.66, ALogP 3.41, HBA 8, HBD 2, PSA 83.86, QED 0.59
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@@H]1CO[C@@H]2CO[C@H]4N21
InChIKey: RLOWKBDVAAZKDU-BNELJYNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 8.65 nM (pChEMBL 8.0600004196167)
Descriptors: MW 454.52, ALogP 1.07, HBA 8, HBD 2, PSA 83.86, QED 0.69
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@H]1CO[C@H]2CO[C@@H]4N21
InChIKey: RLOWKBDVAAZKDU-VHEHZTHKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 454.52, ALogP 1.07, HBA 8, HBD 2, PSA 83.86, QED 0.69
Compound (SMILES): CC1(C)O[C@H]2N3[C@@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]1O7)[C@H]3OC2(C)C
InChIKey: VJGIRYDSNADFMS-AKTFNXMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 510.63, ALogP 2.62, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): CC1(C)O[C@@H]2N3[C@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]1O7)[C@@H]3OC2(C)C
InChIKey: VJGIRYDSNADFMS-XAMIVDPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 510.63, ALogP 2.62, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1CO[C@@H]3CO[C@H]2N31
InChIKey: DQEHLNVSKKYQIF-DBODFUHTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 414.46, ALogP 0.29, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1CO[C@H]3CO[C@@H]2N31
InChIKey: DQEHLNVSKKYQIF-HZQBMTOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 414.46, ALogP 0.29, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1N3[C@H](OC1(C)C)C(C)(C)O[C@@H]32
InChIKey: QTQGYSVCGUESKY-LRVQYYJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 470.57, ALogP 1.84, HBA 8, HBD 2, PSA 83.86, QED 0.59
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@@H](OC1(C)C)C(C)(C)O[C@H]32
InChIKey: QTQGYSVCGUESKY-LSJMZEFISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 9.78 nM (pChEMBL 8.010000228881836)
Descriptors: MW 470.57, ALogP 1.84, HBA 8, HBD 2, PSA 83.86, QED 0.59
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1CO[C@@H]3CO[C@H]2N31
InChIKey: NDYZBYCZTNYAOT-BNELJYNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 99.1 nM (pChEMBL 7)
Descriptors: MW 456.54, ALogP 1.31, HBA 8, HBD 2, PSA 83.86, QED 0.69
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1CO[C@H]3CO[C@@H]2N31
InChIKey: NDYZBYCZTNYAOT-VHEHZTHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 456.54, ALogP 1.31, HBA 8, HBD 2, PSA 83.86, QED 0.69
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1N3[C@H](OC1(C)C)C(C)(C)O[C@@H]32
InChIKey: WNRVWAVTBCCYGL-AKTFNXMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 512.65, ALogP 2.87, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@@H](OC1(C)C)C(C)(C)O[C@H]32
InChIKey: WNRVWAVTBCCYGL-XAMIVDPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 512.65, ALogP 2.87, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)NCc3ccccc3)cc2)cc1
InChIKey: RTOXIYMJLZFAIX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-amino phenylmercuric acetate-activated MMP9 using Mca-P-L-G-L-Dap(Dnp)-A-R-NH2 as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 526.62, ALogP 3.15, HBA 6, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: YKAGAUKZQSESET-DVZOWYKESA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase by spectrophotometric analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 794.87, ALogP 7.85, HBA 6, HBD 3, PSA 104.06, QED 0.14
Compound (SMILES): Cc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: OBNKFNGNJOPUNY-SAIGFBBZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 490.53, ALogP 2.77, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: FVPWVSLYNHVZAW-LSNLESRRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 506.53, ALogP 2.47, HBA 6, HBD 3, PSA 103.79, QED 0.53
Compound (SMILES): CCOc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: KJISMMFJJNLRBV-OKDASEJXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccc(OCC(F)(F)F)nc3)CC2)C1
InChIKey: PUBORNZQLOKYKZ-LSNLESRRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 574.52, ALogP 3.4, HBA 6, HBD 3, PSA 103.79, QED 0.42
Compound (SMILES): CC(C)Oc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: UJROOJDBGFVVCM-PGWJBFNOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 534.58, ALogP 3.25, HBA 6, HBD 3, PSA 103.79, QED 0.48
Compound (SMILES): CC(C)(C)Oc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: KODLQRCYGZOTLD-MGFGWZDJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 548.61, ALogP 3.64, HBA 6, HBD 3, PSA 103.79, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccc(OC4CCC4)nc3)CC2)C1
InChIKey: OUYAIIRDPFHAEM-MGFGWZDJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 546.59, ALogP 3.39, HBA 6, HBD 3, PSA 103.79, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3nccs3)CC2)C1
InChIKey: JLFWTJWOIYEEIK-CYWCHRQTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 482.53, ALogP 2.52, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): Cc1cnc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIKey: PVKLPNYROFLCPO-LBZQVFOQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 496.56, ALogP 2.83, HBA 6, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3nc4ccccc4s3)CC2)C1
InChIKey: KENWZUGTDFTDNZ-FEHRVWHQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.59, ALogP 3.68, HBA 6, HBD 3, PSA 94.56, QED 0.45
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: CFKBNYUHQSQBSX-CYWCHRQTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.53, ALogP 2.52, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): CCc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIKey: XXKBVJAXKISXMR-RXAXNXDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 510.58, ALogP 3.08, HBA 6, HBD 3, PSA 94.56, QED 0.53
Compound (SMILES): CC(C)c1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIKey: YDJRIMVQYQINQR-OGAOHHHESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 524.61, ALogP 3.65, HBA 6, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): CC(C)Oc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIKey: AFUFWTIDRLJXMP-OGAOHHHESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 540.61, ALogP 3.31, HBA 7, HBD 3, PSA 103.79, QED 0.47
Compound (SMILES): CSc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIKey: FKLIJGDIZXHRRI-VVOJOOEHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 528.62, ALogP 3.24, HBA 7, HBD 3, PSA 94.56, QED 0.48
Compound (SMILES): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CN1
InChIKey: XZWIFDZVMQYDHZ-PGRDOPGGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 490.99, ALogP 1.52, HBA 5, HBD 3, PSA 116.84, QED 0.55
Compound (SMILES): COc1ccc(C(CN(C)C)[Si]2(O)CCCCC2)cc1
InChIKey: KIXBFSFRCBHKLN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: IC50 = 1063 nM (pChEMBL 5.96999979019165)
Descriptors: MW 293.48
Compound (SMILES): COc1ccc([C@@H](CN(C)C)[Si]2(O)CCCCC2)cc1
InChIKey: KIXBFSFRCBHKLN-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.48
Compound (SMILES): O=C(CCCN1CC[Si](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: IMFLKRNUSHCDBK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.95
Compound (SMILES): COc1cccc(Sc2ccccc2N2CCNCC2)c1OC.Cl
InChIKey: CDEZIFKSLJMFDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 330.45, ALogP 3.26, HBA 5, HBD 1, PSA 33.73, QED 0.91
Compound (SMILES): Cl.Clc1cccc(Sc2ccccc2N2CCNCC2)c1Cl
InChIKey: JTQUHGRGBNXQDN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.29, ALogP 4.55, HBA 3, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1cccc(Sc2ccccc2N2CCNCC2)c1C.Cl
InChIKey: HHVBUSGGPUQAOP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCNCC2)c(OC)c1.Cl
InChIKey: ZTLVPNGMZUOVML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 330.45, ALogP 3.26, HBA 5, HBD 1, PSA 33.73, QED 0.91
Compound (SMILES): Cl.Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
InChIKey: RJOWFEDJGNNCDF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 339.29, ALogP 4.55, HBA 3, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1.Cl
InChIKey: AYFCXRDVVSZQJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 334.87, ALogP 3.91, HBA 4, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): COc1cc(C)ccc1Sc1ccccc1N1CCNCC1.Cl
InChIKey: PQZKTTYJTULMNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 314.45, ALogP 3.56, HBA 4, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1.Cl
InChIKey: CAVNQHZFZKMWIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.87, ALogP 4.21, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1ccc(Sc2cccc(C)c2N2CCNCC2)c(C)c1.Cl
InChIKey: SCMJERWDLBFTKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 312.48, ALogP 4.17, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cc1ccc(Sc2ccc(C)cc2N2CCNCC2)c(C)c1.Cl
InChIKey: CUKFWEYSWJQRNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by filter binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.48, ALogP 4.17, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): CC(C)[C@@H](C)NC(=O)c1cc(-c2cc3ccccc3n2C)cc(C(=O)NCCc2ccccn2)n1
InChIKey: NQCIABFWMPKOJV-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of human STAT6 expressed in 293-EBNA cells assessed as inhibition of IL4-induced STAT6 transcriptional activation after 1 hr by Photinus pylaris luciferase reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 469.59, ALogP 4.38, HBA 5, HBD 2, PSA 88.91, QED 0.4
Compound (SMILES): CCOC(=O)c1c(O)cc(O)cc1O
InChIKey: UBOJATHNUASNAV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of human LXR-beta transfected in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 198.17, ALogP 0.98, HBA 5, HBD 3, PSA 86.99, QED 0.62
Compound (SMILES): Clc1ccc(CN[C@H]2CCN(c3ncc(Br)cn3)C2)c(Cl)c1
InChIKey: PXQNLQLMRMROSB-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of human mGlu3 expressed in AV-12 cells in presence of glutamate EC90 concentration by FLIPR assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 402.12, ALogP 3.91, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCCC(O)C3)cc2)cc1
InChIKey: HHMDBQHJJWKOJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2 receptor transfected in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.4, ALogP 2.69, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1
InChIKey: VSLWUPHHCFQTDB-LJQANCHMSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as inhibition of glutamate-induced calcium mobilization in presence of Galpha15 by cell based assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 349.43, ALogP 2.94, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@H](CO)C3)cc2)cc1
InChIKey: VSLWUPHHCFQTDB-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of mGlu2 by cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 2.94, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)CCC(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: GIZUBEWPWIDDGU-NQPBXATLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse AChE by colorimetric Ellman assay
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 861.95, ALogP 6.91, HBA 14, HBD 6, PSA 215.23, QED 0.04
Compound (SMILES): O=C(O)CCC(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YFQNCPFXYSSUEF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric Ellman assay
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 397.52, ALogP 4.07, HBA 4, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: ZTPOWDSDKMQVBU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 441.41, ALogP 3.65, HBA 5, HBD 1, PSA 77.12, QED 0.5