lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: SGEUEXJZQFSBNX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.6, ALogP 6.5, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: QLXBKYBHBQBEFT-NQLNTKRDSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 415.62, ALogP 6.83, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCO
InChIKey: UGYSMGXRWBTMRZ-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.65, ALogP 6.69, HBA 2, HBD 2, PSA 49.33, QED 0.17
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: JHBDBWRBUIIWSE-KHPPLWFESA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.74, ALogP 8.61, HBA 3, HBD 2, PSA 58.56, QED 0.13
Compound (SMILES): O=c1cc(CCCC2CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: DFLJUOUAVYDDBB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 296.27, ALogP 2.55, HBA 4, HBD 1, PSA 75.96, QED 0.92
Compound (SMILES): CCc1cc(=O)oc2nc(S)[nH]c(=O)c12
InChIKey: AGWCOWNJAYMSIC-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at FFA3 (unknown origin) expressed in human Flp-In-293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Lance cAMP assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 224.24, ALogP 0.73, HBA 5, HBD 2, PSA 75.96, QED 0.55
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCF)c2)cc1
InChIKey: NKOJYTIBYBSFJN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Mus musculus
UniProt: P48302
Assay: Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 670.68, ALogP 4.24, HBA 12, HBD 1, PSA 129.6, QED 0.14
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCc3cn(CCOCCOCCOCCF)nn3)c2)cc1
InChIKey: MNTUQBKGVBUMOH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Mus musculus
UniProt: P48302
Assay: Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting
Measurement: Ki = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 751.76, ALogP 4.03, HBA 15, HBD 1, PSA 160.31, QED 0.1
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCOCc3cn(CCOCCOCCOCCOc4cccnc4F)nn3)c2)cc1
InChIKey: FKMCDNBBXIHJCM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Mus musculus
UniProt: P48302
Assay: Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting
Measurement: Ki = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1021.06
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCn3cc(CCCCOc4cccnc4F)nn3)c2)cc1
InChIKey: PQUPMJZRSQYJQD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Mus musculus
UniProt: P48302
Assay: Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 886.93, ALogP 5.5, HBA 17, HBD 1, PSA 182.43, QED 0.04
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCn3cc(CN(C)S(=O)(=O)c4ccc(F)cc4)nn3)c2)cc1
InChIKey: WIOFPVOESNSLDC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Mus musculus
UniProt: P48302
Assay: Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 920.97, ALogP 4.52, HBA 17, HBD 1, PSA 197.69, QED 0.07
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCn3cc(CNS(=O)(=O)c4ccc(F)cc4)nn3)c2)cc1
InChIKey: SYMLFHWTJLQEBY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Mus musculus
UniProt: P48302
Assay: Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 906.94, ALogP 4.18, HBA 17, HBD 2, PSA 206.48, QED 0.07
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCn3cc(CF)nn3)c2)cc1
InChIKey: UQCVUHNJNDRVBK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Mus musculus
UniProt: P48302
Assay: Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 751.76, ALogP 4.03, HBA 15, HBD 1, PSA 160.31, QED 0.1
Compound (SMILES): CNc1ccc(-c2cn3c(n2)sc2cc(OC)ccc23)cc1
InChIKey: ZSLILWZEKOAVKQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PiB from human amyloid beta (1-42) at 100 nM after 180 mins by liquid scintillation counter
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 309.39, ALogP 4.27, HBA 5, HBD 1, PSA 38.56, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1C(=O)c1ccc2ccccc2c1)B(O)O
InChIKey: HDJHRFHFUBGUTO-CYBMUJFWSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura R39 PBP after 60 mins
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 347.18
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1C(c1ccccc1)c1ccccc1)B(O)O
InChIKey: FWJRXKORWPGITO-MRXNPFEDSA-N
Target: D-alanyl-D-alanine carboxypeptidase (SINGLE PROTEIN), Actinomadura sp. R39
UniProt: P39045
Assay: Inhibition of Actinomadura R39 PBP after 60 mins
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 359.23
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)CO[C@@H](c1ccccc1CO)C1CC1
InChIKey: MHUDJPFAKWQGOA-XNMGPUDCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.59, ALogP 4.77, HBA 4, HBD 3, PSA 61.72, QED 0.41
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1ccccc1C(=O)O)C1CC1
InChIKey: XANOFYBHZAZXBD-GEPVFLLWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.58, ALogP 4.98, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1cccc(C(=O)O)c1)C1CC1
InChIKey: QUNYTVFURZZBAR-DCWQJPKNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.58, ALogP 4.98, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1CCC(=O)O
InChIKey: ONQLWMQNKPSBHO-CJFMBICVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12h cells by reporter gene assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 449.59, ALogP 4.91, HBA 4, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1-c1ccc(C(=O)O)cc1
InChIKey: OLUBSWWLIRMMOW-SKCUWOTOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.64, ALogP 6.25, HBA 4, HBD 3, PSA 78.79, QED 0.23
Compound (SMILES): Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O
InChIKey: UNFHDRVFEQPUEL-DENIHFKCSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12h cells by reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 514.04, ALogP 6.2, HBA 4, HBD 3, PSA 78.79, QED 0.28
Compound (SMILES): N#Cc1ccc(N(Cc2ccccc2)n2cnnc2)cc1-c1ccc(OS(N)(=O)=O)cc1
InChIKey: VSPOGFQZRSJBFQ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 446.49, ALogP 2.87, HBA 8, HBD 1, PSA 127.13, QED 0.46
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(Br)cc2)n2cnnc2)cc1-c1ccc(OS(N)(=O)=O)cc1
InChIKey: FIHZMWHHCTXWLS-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 525.39, ALogP 3.63, HBA 8, HBD 1, PSA 127.13, QED 0.39
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1-c1ccccc1
InChIKey: ZMKRNHNFWTXVOA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.49, ALogP 2.87, HBA 8, HBD 1, PSA 127.13, QED 0.46
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(F)c2)n2cnnc2)cc1-c1ccccc1
InChIKey: PLIOBJKCZMGNIH-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 464.48, ALogP 3.01, HBA 8, HBD 1, PSA 127.13, QED 0.45
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Cl)c2)n2cnnc2)cc1-c1ccccc1
InChIKey: LYLIBHXDMFMNJP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 480.94, ALogP 3.52, HBA 8, HBD 1, PSA 127.13, QED 0.43
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Br)c2)n2cnnc2)cc1-c1ccccc1
InChIKey: VZDSTRMMZUQXCF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 525.39, ALogP 3.63, HBA 8, HBD 1, PSA 127.13, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(N(Cc3ccc(OS(N)(=O)=O)cc3)n3cnnc3)ccc2C#N)cc1
InChIKey: NGRUXADTVRQEHA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 476.52, ALogP 2.88, HBA 9, HBD 1, PSA 136.36, QED 0.41
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1-c1ccc(F)cc1
InChIKey: UAQOSFODGMDLAB-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 464.48, ALogP 3.01, HBA 8, HBD 1, PSA 127.13, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2cc(N(Cc3ccc(OS(N)(=O)=O)cc3)n3cnnc3)ccc2C#N)cc1
InChIKey: HQVYQLUPBNQYPY-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 471.5, ALogP 2.74, HBA 9, HBD 1, PSA 150.92, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIKey: LGLHCXISMKHLIK-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 kinase (unknown origin)
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.53, ALogP 3.31, HBA 8, HBD 2, PSA 85.86, QED 0.63
Compound (SMILES): CN1C[C@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCCC(C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)C(N)=O)C2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: OBSXBRKMRKLCPZ-PNIULUOKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-raclopride from human dopamine D3 receptor high binding affinity site expressed in CHO cells
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1203.45
Compound (SMILES): O=C(c1ccccc1)c1ccn(-c2cc(F)c(O)c(F)c2)c1
InChIKey: DGPWCCFKELIMEO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 299.28, ALogP 3.69, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: DDTPGANIPBKTNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N568
Assay: Binding affinity to DCAMKL2 by immobilized ligand displacement assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 459.55, ALogP 3.34, HBA 8, HBD 1, PSA 77.07, QED 0.64
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: YSFFGUHMDPYPAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: In vitro Erk5 : In vitro Erk5 binding assay: Ambit Kd values in nanomolar. Kd values generated by Ambit binding assay over a concentration range of the compound.
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.54, ALogP 3.55, HBA 8, HBD 2, PSA 94.06, QED 0.61
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: WUWXJIFZTHONGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.51, ALogP 3.42, HBA 8, HBD 1, PSA 83.06, QED 0.65
Compound (SMILES): COc1cc(N2CCNCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: HGHFBVBNHYJNHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.53, ALogP 3, HBA 8, HBD 2, PSA 85.86, QED 0.63
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: VVPYTOVXFOGRIN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 542.69, ALogP 3.8, HBA 9, HBD 1, PSA 80.31, QED 0.52
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Microtubule-associated serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60307
Assay: Inhibition of MAST3 in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: CRFHZXHUGPCWJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.46, ALogP 2.23, HBA 7, HBD 2, PSA 121.52, QED 0.68
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QRVNXVTYIYXPER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.59, ALogP 3.41, HBA 8, HBD 2, PSA 102.93, QED 0.55
Compound (SMILES): CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21
InChIKey: JGVXSQJYBQAPAE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 473.58, ALogP 3.73, HBA 8, HBD 1, PSA 77.07, QED 0.6
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C
InChIKey: YYTFTZONXCQXLW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 487.61, ALogP 4.12, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIKey: NFNBVXVXMQZSGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 513.65, ALogP 4.65, HBA 8, HBD 1, PSA 77.07, QED 0.53
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(C)cc1C(=O)N2C
InChIKey: NYHLZQOMTUZDHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 473.58, ALogP 3.65, HBA 8, HBD 1, PSA 77.07, QED 0.62
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(Cl)cc1C(=O)N2C
InChIKey: VHGSQSKYNALGRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 494, ALogP 3.99, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(Cl)ccc1C(=O)N2C
InChIKey: RHSOYHKODVPGTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 494, ALogP 3.99, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): NC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIKey: BJCHGDBASIDUOJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 274.15, ALogP 2.09, HBA 3, HBD 1, PSA 59.22, QED 0.9
Compound (SMILES): NC(CCC1CCCCC1)P(=O)(O)O
InChIKey: LWDIRKXMMMEZHA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of Human MetAP1b using Met-pNA as substrate
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 221.24, ALogP 1.81, HBA 2, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: OJGUTTIOPDPSMA-ZDLGFXPLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 321.33, ALogP 3.4, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): O=C(O)C1=CS[C@@H]2/C(=C\c3cc4n(n3)CSC4)C(=O)N12
InChIKey: PIQJFYXOGLAPEL-GPWUBDCCSA-N
Target: Beta-lactamase SHV-95 (SINGLE PROTEIN), Citrobacter freundii
UniProt: A3FFR5
Assay: Inhibition of Citrobacter freundii beta-lactamase SHV-95
Measurement: Ki = 46170 nM (pChEMBL 4.340000152587891)
Descriptors: MW 307.36, ALogP 1.31, HBA 6, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): O=C(O)C1=CS[C@@H]2/C(=C\c3cc4n(n3)CSCC4)C(=O)N12
InChIKey: IKNPDLCLBOGEQM-TWLAMCEISA-N
Target: Beta-lactamase SHV-1 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: P0AD64
Assay: Inhibition of Klebsiella pneumoniae beta-lactamase SHV-89
Measurement: Ki = 67890 nM (pChEMBL 4.170000076293945)
Descriptors: MW 321.38, ALogP 1.35, HBA 6, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)cc1C)C2
InChIKey: DYGGLTHCDZQEGP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 697.73, ALogP 6.77, HBA 7, HBD 2, PSA 123.27, QED 0.18
Compound (SMILES): Cc1cc(CC2(NC(=O)NS(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1N1Cc2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1=O
InChIKey: IISIFOJBGUAWEZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 772.72, ALogP 7.5, HBA 7, HBD 2, PSA 126.93, QED 0.14
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4Br)CC3)cc1C)C2
InChIKey: PFLBBNHPNKWOFF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 692.63, ALogP 6.63, HBA 6, HBD 2, PSA 114.04, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(OC)cccc4OC)CC3)cc1C)C2
InChIKey: LQTJPCVWGKNTLZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 673.79, ALogP 5.89, HBA 8, HBD 2, PSA 132.5, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc1C)C2
InChIKey: FIJIVZIKFVDSEW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 681.73, ALogP 6.89, HBA 6, HBD 2, PSA 114.04, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC3)cc1C)C2
InChIKey: IZGHIQSBSUJNDS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 663.8, ALogP 7.02, HBA 6, HBD 2, PSA 114.04, QED 0.17
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(Cl)cccc4Cl)CC3)cc1C)C2
InChIKey: PSHRSSJDIYJFKV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 682.63, ALogP 7.18, HBA 6, HBD 2, PSA 114.04, QED 0.18
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4OC)CC3)cc1C)C2
InChIKey: XENJXGHXECYFJQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 643.76, ALogP 5.88, HBA 7, HBD 2, PSA 123.27, QED 0.21
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4C)CC3)cc1C)C2
InChIKey: DZKHLYDWDBASTJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 627.76, ALogP 6.18, HBA 6, HBD 2, PSA 114.04, QED 0.22
Compound (SMILES): Cc1cc(CC2(NC(=O)NS(=O)(=O)c3ccccc3Cl)CC2)ccc1N1Cc2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1=O
InChIKey: LKOISZAXLYFGBX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 757.11, ALogP 7, HBA 7, HBD 2, PSA 126.93, QED 0.17
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4Cl)CC3)cc1C)C2
InChIKey: PCLWJUJMRVQZIB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 648.18, ALogP 6.52, HBA 6, HBD 2, PSA 114.04, QED 0.2
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc(C)cc4)CC3)cc1C)C2
InChIKey: GZUJZKPLOOONAG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 627.76, ALogP 6.18, HBA 6, HBD 2, PSA 114.04, QED 0.22
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ccc(Cl)cc4Cl)CC3)cc1C)C2
InChIKey: OZTSYOSVXGXUQE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 617.57, ALogP 7.85, HBA 4, HBD 1, PSA 67.87, QED 0.2
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ccccc4Cl)CC3)cc1C)C2
InChIKey: SUOOYPVWZSKUFH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 583.13, ALogP 7.19, HBA 4, HBD 1, PSA 67.87, QED 0.21
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4cc(C(=O)O)ccc4OC)CC3)cc1C)C2
InChIKey: QBRGFZUSMJJNHL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 622.72, ALogP 6.25, HBA 6, HBD 2, PSA 114.4, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ncccc4OC)CC3)cc1C)C2
InChIKey: CSDINQGUAHRGDL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 579.7, ALogP 5.94, HBA 6, HBD 1, PSA 89.99, QED 0.24
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ccccc4OC)CC3)cc1C)C2
InChIKey: PPXIWRONUIERNK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 578.71, ALogP 6.55, HBA 5, HBD 1, PSA 77.1, QED 0.22
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc(F)cc4)CC3)cc1C)C2
InChIKey: INHMDKGABSBKNR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 631.73, ALogP 6.01, HBA 6, HBD 2, PSA 114.04, QED 0.22
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4cccc(Cl)c4Cl)CC3)cc1C)C2
InChIKey: UCVTWXSYIUJCNM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 682.63, ALogP 7.18, HBA 6, HBD 2, PSA 114.04, QED 0.18
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(C)cccc4C)CC3)cc1C)C2
InChIKey: BHZQADXHKGWFSX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 641.79, ALogP 6.49, HBA 6, HBD 2, PSA 114.04, QED 0.2
Compound (SMILES): CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: NCEBMOHBHZAJOR-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human cathepsin V
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.47, ALogP 4.64, HBA 6, HBD 0, PSA 66.97, QED 0.57
Compound (SMILES): CN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: QZSRDKWUUVVBAE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.55, ALogP 4.09, HBA 7, HBD 0, PSA 87.28, QED 0.47
Compound (SMILES): Cc1noc(C)c1CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: LJJZYTHITLGKFY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.57, ALogP 5.81, HBA 8, HBD 0, PSA 93, QED 0.29
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(Cc5ncco5)CC4)c(C(F)(F)F)c3)cc21
InChIKey: IKBUAFVMVGRIRN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.52, ALogP 5.19, HBA 8, HBD 0, PSA 93, QED 0.34
Compound (SMILES): Cc1nnc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)o1
InChIKey: NODMPMUNDGEIIZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.54, ALogP 4.9, HBA 9, HBD 0, PSA 105.89, QED 0.34
Compound (SMILES): Cc1noc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1
InChIKey: JBNRHFUPAQZVOZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.54, ALogP 4.9, HBA 9, HBD 0, PSA 105.89, QED 0.34
Compound (SMILES): CC(=O)N1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: SZBLJWDYHMNXDI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.48, ALogP 4.55, HBA 6, HBD 0, PSA 84.04, QED 0.55
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)cc21
InChIKey: LQFGGDAIICQKPL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.54, ALogP 3.97, HBA 7, HBD 0, PSA 101.11, QED 0.5
Compound (SMILES): CCN(C)CCC1=C(Cc2cnccn2)c2ccccc2C1
InChIKey: SZKXEXNSYILRKM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.37, HBA 3, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): CCCN(C)CCC1=C(Cc2cnccn2)c2ccccc2C1
InChIKey: MSMKOTVNTGCTFQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4038 nM (pChEMBL 5.389999866485596)
Descriptors: MW 307.44, ALogP 3.76, HBA 3, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): CN(CCF)CCC1=C(Cc2cnccn2)c2ccccc2C1
InChIKey: PNSJAJNXVSKCBP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.4, ALogP 3.32, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): C[C@H](C1=C(CCN(C)CCF)Cc2ccccc21)c1cnccn1
InChIKey: HJNGVQMITVXZEN-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.43, ALogP 3.88, HBA 3, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): C[C@H](C1=C(CCN(C)CC#N)Cc2ccccc21)c1cnccn1
InChIKey: OGTGPRXXTIEASF-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 3.44, HBA 4, HBD 0, PSA 52.81, QED 0.77
Compound (SMILES): C[C@H](C1=C(CCN(C)CCC#N)Cc2ccccc21)c1cnccn1
InChIKey: QLIYPKVJEXOVDM-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.45, ALogP 3.83, HBA 4, HBD 0, PSA 52.81, QED 0.77
Compound (SMILES): C[C@H](C1=C(CCN(C)CCC(F)(F)F)Cc2ccccc21)c1cnccn1
InChIKey: SQGLQUFJVYRVPS-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.44, ALogP 4.86, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): c1ccc2c(c1)CC(CCN1CCC1)=C2Cc1cnccn1
InChIKey: ADLLYWYUHVDQBH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.4, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): c1ccc2c(c1)CC(CCN1CCCC1)=C2Cc1cnccn1
InChIKey: HOXVEGPFZJNLIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): FC1CN(CCC2=C(Cc3cnccn3)c3ccccc3C2)C1
InChIKey: IIVFRUJVDGTOEB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.39, ALogP 3.07, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): FC1(F)CN(CCC2=C(Cc3cnccn3)c3ccccc3C2)C1
InChIKey: OQSOOFROGDVPSV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3871 nM (pChEMBL 5.409999847412109)
Descriptors: MW 327.38, ALogP 3.37, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): FC1(F)CCN(CCC2=C(Cc3cnccn3)c3ccccc3C2)C1
InChIKey: OGQADGYHVAQLNE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1405 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.41, ALogP 3.76, HBA 3, HBD 0, PSA 29.02, QED 0.83
Compound (SMILES): FC1CCN(CCC2=C(Cc3cnccn3)c3ccccc3C2)C1
InChIKey: ZMXXHEQIAQJFTR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.42, ALogP 3.46, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2ccco2)Cc2ccccc21)c1cnccn1
InChIKey: MSDXVUCMHKOWGT-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2751 nM (pChEMBL 5.559999942779541)
Descriptors: MW 359.47, ALogP 4.71, HBA 4, HBD 0, PSA 42.16, QED 0.61
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2cccs2)Cc2ccccc21)c1cnccn1
InChIKey: VVGNEGYIOFKVTA-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1826 nM (pChEMBL 5.739999771118164)
Descriptors: MW 375.54, ALogP 5.17, HBA 4, HBD 0, PSA 29.02, QED 0.57
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2nccs2)Cc2ccccc21)c1cnccn1
InChIKey: BBPIYFSEHZGVJE-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.53, ALogP 4.57, HBA 5, HBD 0, PSA 41.91, QED 0.61
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2ncco2)Cc2ccccc21)c1cnccn1
InChIKey: HGLDEVLFUAEPJC-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 360.46, ALogP 4.1, HBA 5, HBD 0, PSA 55.05, QED 0.63
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2ncc[nH]2)Cc2ccccc21)c1cnccn1
InChIKey: YBDNLKCSUIZMPU-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4416 nM (pChEMBL 5.360000133514404)
Descriptors: MW 359.48, ALogP 3.84, HBA 4, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2nccn2C)Cc2ccccc21)c1cnccn1
InChIKey: KRLJKEOQHOYBSK-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 373.5, ALogP 3.85, HBA 5, HBD 0, PSA 46.84, QED 0.63
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2ccccn2)Cc2ccccc21)c1cnccn1
InChIKey: IJFPVAYNHAMKAK-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4783 nM (pChEMBL 5.320000171661377)
Descriptors: MW 370.5, ALogP 4.51, HBA 4, HBD 0, PSA 41.91, QED 0.61
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2ccncc2)Cc2ccccc21)c1cnccn1
InChIKey: QORUSIWOKHYRCP-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.5, ALogP 4.51, HBA 4, HBD 0, PSA 41.91, QED 0.61
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2cnccn2)Cc2ccccc21)c1cnccn1
InChIKey: QLDMAQDSTHZTSU-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.49, ALogP 3.9, HBA 5, HBD 0, PSA 54.8, QED 0.63
Compound (SMILES): C[C@H](C1=C(CCN(C)CC2CCOCC2)Cc2ccccc21)c1cnccn1
InChIKey: HUPZZDHJGMFMTN-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.53, ALogP 4.34, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): c1ccc2/c(=N\CCCCCCC/N=c3\c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PGTWZAKNFNDYAO-FUEWEDNTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 466.63, ALogP 4.73, HBA 6, HBD 0, PSA 60.36, QED 0.35
Compound (SMILES): CN(CCCN=c1c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2
InChIKey: WFFNREUHEBAURM-XQQSBWCKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 547.1 nM (pChEMBL 6.260000228881836)
Descriptors: MW 481.65, ALogP 3.49, HBA 7, HBD 0, PSA 63.6, QED 0.36
Compound (SMILES): CC(=O)N(CCCN=c1c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2
InChIKey: RFCAXCSXCHJQAP-DNBXQQMDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 509.66, ALogP 3.41, HBA 7, HBD 0, PSA 80.67, QED 0.34
Compound (SMILES): c1ccc2c(=NCCCCCCC/N=c3\c4ccccc4nc4n3CCCCCC4)n3c(nc2c1)CCCCCC3
InChIKey: VONLTYRKEZGXEY-HHTLYKBMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.8, ALogP 7.07, HBA 6, HBD 0, PSA 60.36, QED 0.22
Compound (SMILES): CN(CCCN=c1c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIKey: HRGWPWPGDJPQJL-HHTLYKBMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 565.81, ALogP 5.83, HBA 7, HBD 0, PSA 63.6, QED 0.25
Compound (SMILES): CC(=O)N(CCCN=c1c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIKey: WEFYPIAKSZIRBW-RMUZUKQLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 593.82, ALogP 5.75, HBA 7, HBD 0, PSA 80.67, QED 0.24
Compound (SMILES): c1ccc2c(=NCCCCCCCCN=c3c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PTHMERWLLKXUPI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 480.66, ALogP 5.12, HBA 6, HBD 0, PSA 60.36, QED 0.31
Compound (SMILES): CN(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2
InChIKey: LENODDIBXRWXAM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 495.68, ALogP 3.88, HBA 7, HBD 0, PSA 63.6, QED 0.33
Compound (SMILES): CC(=O)N(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2
InChIKey: WQKHWGNTOMYNEL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.69, ALogP 3.8, HBA 7, HBD 0, PSA 80.67, QED 0.31
Compound (SMILES): CCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2
InChIKey: LCONIOXHASXSIY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 537.71, ALogP 4.19, HBA 7, HBD 0, PSA 80.67, QED 0.28
Compound (SMILES): C=C(C)C(=O)N(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2
InChIKey: XQXSKMBJETZDGS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 549.72, ALogP 4.36, HBA 7, HBD 0, PSA 80.67, QED 0.22
Compound (SMILES): c1ccc2c(=NCCCCCCCCN=c3c4ccccc4nc4n3CCCCCC4)n3c(nc2c1)CCCCCC3
InChIKey: IMQLTHGMTZPIHZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 564.82, ALogP 7.46, HBA 6, HBD 0, PSA 60.36, QED 0.2
Compound (SMILES): CN(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: GBRLUBUNUOVHDJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 579.84, ALogP 6.22, HBA 7, HBD 0, PSA 63.6, QED 0.22
Compound (SMILES): CC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: YWFNTFJWXQPVLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 607.85, ALogP 6.14, HBA 7, HBD 0, PSA 80.67, QED 0.21