lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: VGJFPNCPMOMVMX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 483.61, ALogP 6.01, HBA 5, HBD 2, PSA 84.23, QED 0.27
Compound (SMILES): Cl.O=C(NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: UGDYJORPHBECCY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 497.64, ALogP 6.4, HBA 5, HBD 2, PSA 84.23, QED 0.23
Compound (SMILES): Cl.O=C(NCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: LDYMNAYMHBPAID-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 511.67, ALogP 6.79, HBA 5, HBD 2, PSA 84.23, QED 0.2
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: FYEQCHUPAGXNOZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 525.69, ALogP 7.18, HBA 5, HBD 2, PSA 84.23, QED 0.18
Compound (SMILES): Cl.O=C(NCCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: CLFQLNIOGZUCPT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 553.75, ALogP 7.96, HBA 5, HBD 2, PSA 84.23, QED 0.15
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: XAKLRCAVWWUIPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 560.14, ALogP 7.84, HBA 5, HBD 2, PSA 84.23, QED 0.16
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: XJBJWAAEUVWXQK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 594.58, ALogP 8.49, HBA 5, HBD 2, PSA 84.23, QED 0.15
Compound (SMILES): COc1ccc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(=O)c2c1.Cl
InChIKey: RBMLUMWBPKNVCQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 555.72, ALogP 7.19, HBA 6, HBD 2, PSA 93.46, QED 0.16
Compound (SMILES): COc1ccc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc(=O)c2c1.Cl
InChIKey: MUEBLLUHIUUWPE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 590.16, ALogP 7.84, HBA 6, HBD 2, PSA 93.46, QED 0.15
Compound (SMILES): COc1ccc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)cc(=O)c2c1.Cl
InChIKey: PYEPOLORKAYDKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 624.61, ALogP 8.5, HBA 6, HBD 2, PSA 93.46, QED 0.14
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc2c1.Cl
InChIKey: DMDZQGPUTLHCDN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 585.75, ALogP 7.2, HBA 7, HBD 2, PSA 102.69, QED 0.14
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)oc2c1.Cl
InChIKey: RICIIYBGYBBNDN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 620.19, ALogP 7.85, HBA 7, HBD 2, PSA 102.69, QED 0.13
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)oc2c1.Cl
InChIKey: NZDZBCXEAMVCIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 654.64, ALogP 8.51, HBA 7, HBD 2, PSA 102.69, QED 0.12
Compound (SMILES): COc1cc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(=O)c2cc1OC.Cl
InChIKey: RFQVXAFXUKLVRK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 585.75, ALogP 7.2, HBA 7, HBD 2, PSA 102.69, QED 0.14
Compound (SMILES): COc1cc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc(=O)c2cc1OC.Cl
InChIKey: GOTAYZIIAVDUMD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 620.19, ALogP 7.85, HBA 7, HBD 2, PSA 102.69, QED 0.13
Compound (SMILES): COc1cc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)cc(=O)c2cc1OC.Cl
InChIKey: XWDPSNLBZUPQFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 654.64, ALogP 8.51, HBA 7, HBD 2, PSA 102.69, QED 0.12
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2cc(O)ccc2o1
InChIKey: OOGGPPFGBNNDCN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 541.69, ALogP 6.89, HBA 6, HBD 3, PSA 104.46, QED 0.16
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2cc(O)ccc2o1
InChIKey: UOCBCXHWOMTSDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 576.14, ALogP 7.54, HBA 6, HBD 3, PSA 104.46, QED 0.14
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2)c1cc(=O)c2cc(O)ccc2o1
InChIKey: ZECNCYQAFSVISM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 610.58, ALogP 8.2, HBA 6, HBD 3, PSA 104.46, QED 0.13
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc2c1.Cl
InChIKey: BEEAUEOMGZISAI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 571.72, ALogP 6.9, HBA 7, HBD 3, PSA 113.69, QED 0.14
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: WJPKAENXGBJQNB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 557.69, ALogP 6.59, HBA 7, HBD 4, PSA 124.69, QED 0.14
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)oc2c1.Cl
InChIKey: SXNGEMPCLBTIRK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 606.16, ALogP 7.55, HBA 7, HBD 3, PSA 113.69, QED 0.13
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: CRAKIDKFJXWDLY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 592.14, ALogP 7.25, HBA 7, HBD 4, PSA 124.69, QED 0.12
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)oc2c1.Cl
InChIKey: YJGGMUNRJFGQAW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 640.61, ALogP 8.2, HBA 7, HBD 3, PSA 113.69, QED 0.12
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2)c1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: PVYGIAYYYOGHKN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 626.58, ALogP 7.9, HBA 7, HBD 4, PSA 124.69, QED 0.11
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2cc(O)c(O)cc2o1
InChIKey: ARNYKQBGYLDQAG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 557.69, ALogP 6.59, HBA 7, HBD 4, PSA 124.69, QED 0.11
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2cc(O)c(O)cc2o1
InChIKey: PEDWBYWDSFGAHA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 592.14, ALogP 7.25, HBA 7, HBD 4, PSA 124.69, QED 0.1
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2)c1cc(=O)c2cc(O)c(O)cc2o1
InChIKey: GLTZVNFMJVLGST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 626.58, ALogP 7.9, HBA 7, HBD 4, PSA 124.69, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JCNFYXCBSRPSLY-QYTLZHMISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 864.95, ALogP -2.52, HBA 12, HBD 12, PSA 375.84, QED 0.04
Compound (SMILES): O=C(NC1(C(=O)O)CCCCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: RNWXNIKJQSUHCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor after 60 mins
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.65, ALogP 5.39, HBA 4, HBD 2, PSA 88.4, QED 0.6
Compound (SMILES): O=C(O)CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: DZUXZMWQJXFBFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor after 60 mins
Measurement: Ki = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 374.48, ALogP 2.9, HBA 4, HBD 2, PSA 88.4, QED 0.83
Compound (SMILES): O=C(NC1(C(=O)O)CCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: GJRWDZXBDAHESD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor after 60 mins
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 428.57, ALogP 4.21, HBA 4, HBD 2, PSA 88.4, QED 0.74
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: JCBKHLWPNWGXIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor after 60 mins
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 442.6, ALogP 4.6, HBA 4, HBD 2, PSA 88.4, QED 0.7
Compound (SMILES): O=C(N[C@H](C(=O)O)C1CCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: YYEGAEPGUIRMIU-DEOSSOPVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor after 60 mins
Measurement: Ki = 3062 nM (pChEMBL 5.510000228881836)
Descriptors: MW 456.63, ALogP 4.85, HBA 4, HBD 2, PSA 88.4, QED 0.64
Compound (SMILES): CCCCn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2
InChIKey: JJXMAMRNQTUEMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor after 60 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.54, ALogP 3.82, HBA 4, HBD 2, PSA 88.4, QED 0.76
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(CC3CCCO3)c1=O)CCCCCC2
InChIKey: CEPMZWNMDKHVSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor after 60 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.55, ALogP 3.2, HBA 5, HBD 2, PSA 97.63, QED 0.75
Compound (SMILES): CCN1CCCC1Cn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2
InChIKey: HBSZJRALJOTEST-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor after 60 mins
Measurement: Ki = 2114 nM (pChEMBL 5.670000076293945)
Descriptors: MW 457.62, ALogP 3.51, HBA 5, HBD 2, PSA 91.64, QED 0.68
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(Cc3ccc(F)cc3)c1=O)CCCCCC2
InChIKey: SDMQRKFIXCWCQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor after 60 mins
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 454.54, ALogP 4.21, HBA 4, HBD 2, PSA 88.4, QED 0.71
Compound (SMILES): N#Cc1ccc(Cn2c3c(cc(C(=O)NC4(C(=O)O)CCCCC4)c2=O)CCCCCC3)cc1
InChIKey: MKVPTJLTRWCDOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor after 60 mins
Measurement: Ki = 3952 nM (pChEMBL 5.400000095367432)
Descriptors: MW 461.56, ALogP 3.94, HBA 5, HBD 2, PSA 112.19, QED 0.7
Compound (SMILES): CCCCn1c(CC)c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c1=O
InChIKey: YFGAGFNYHCKTGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor after 60 mins
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 362.47, ALogP 3.04, HBA 4, HBD 2, PSA 88.4, QED 0.78
Compound (SMILES): CCCCn1c(CCC)c(Br)cc(C(=O)NC2(C(=O)O)CCCCC2)c1=O
InChIKey: VWCYVYNQGITEGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor after 60 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.37, ALogP 3.88, HBA 4, HBD 2, PSA 88.4, QED 0.64
Compound (SMILES): CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: JIYXOJFSPOFZPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor after 60 mins
Measurement: Ki = 4067 nM (pChEMBL 5.389999866485596)
Descriptors: MW 414.48, ALogP 3.42, HBA 4, HBD 2, PSA 88.4, QED 0.76
Compound (SMILES): CCCc1c(CC)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: YHBNPNAGQBLYFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor after 60 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.53, ALogP 4.07, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): COCCn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2
InChIKey: YJKQHGPKXWKUOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor after 60 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.51, ALogP 2.67, HBA 5, HBD 2, PSA 97.63, QED 0.76
Compound (SMILES): COc1cc(NCCN)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: XDMIBIMJQCBSDR-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 399.52, ALogP 3.47, HBA 7, HBD 3, PSA 105.92, QED 0.59
Compound (SMILES): COc1cc(N2CCNCC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: HPTBSWKCZMLMQC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.56, ALogP 3.51, HBA 7, HBD 2, PSA 83.14, QED 0.67
Compound (SMILES): COc1cc(N2CCCNCC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: UZUDVFPSKOVACF-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.59, ALogP 3.9, HBA 7, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): COc1cc(N2CC[C@H](N)C2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: LNRZHNNDHVUGGR-AWEZNQCLSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 425.56, ALogP 3.64, HBA 7, HBD 2, PSA 97.13, QED 0.66
Compound (SMILES): COc1cc(N2CCC(N)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: BXDYLWAAAZGSDZ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.59, ALogP 4.03, HBA 7, HBD 2, PSA 97.13, QED 0.64
Compound (SMILES): COc1cc(N2CC(O)C2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: JTOJMHIYOQNAOT-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.52, ALogP 3.28, HBA 7, HBD 2, PSA 91.34, QED 0.68
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: JVFVQCPTZHKGQC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.57, ALogP 4.06, HBA 7, HBD 2, PSA 91.34, QED 0.64
Compound (SMILES): COc1cc(N2CCCC(O)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: VNTSPPBUMZJGMH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 454.6, ALogP 4.45, HBA 7, HBD 2, PSA 91.34, QED 0.61
Compound (SMILES): COc1cc(N2CCC(CO)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: HVSKVXXGJBURLR-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.6, ALogP 4.31, HBA 7, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): CCOc1cc(O[C@@H]2CCNC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: GFFIRXPJEGCULG-MRXNPFEDSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 440.57, ALogP 4.23, HBA 7, HBD 2, PSA 89.13, QED 0.6
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: ZTLKRJZFVLSTRU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.6, ALogP 3.77, HBA 7, HBD 1, PSA 91.42, QED 0.63
Compound (SMILES): COc1cc(N2CCCN(C(C)=O)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: ZMJJILCKXBSNCK-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 481.62, ALogP 4.16, HBA 7, HBD 1, PSA 91.42, QED 0.6
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: VBTLLHLRUQGTQC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 503.65, ALogP 3.18, HBA 8, HBD 1, PSA 108.49, QED 0.57
Compound (SMILES): CCOc1cc(N2CCN(C)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: CZFYYVGYZUSTQK-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.61, ALogP 4.24, HBA 7, HBD 1, PSA 74.35, QED 0.62
Compound (SMILES): COc1cc(N2CCC(F)(F)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: ISQSAIOFDHUNQK-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 460.55, ALogP 5.34, HBA 6, HBD 1, PSA 71.11, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(-c2nc3snc(C4CCCCC4)c3c(=O)[nH]2)c(OC)c1
InChIKey: HSBHEXHEGBSASH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 398.49, ALogP 3.46, HBA 6, HBD 2, PSA 96.97, QED 0.7
Compound (SMILES): CNC(=O)/C=C/c1ccc(-c2nc3snc(C4CCCCC4)c3c(=O)[nH]2)c(OC)c1
InChIKey: XFKOEENVHGZGIW-PKNBQFBNSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 424.53, ALogP 3.86, HBA 6, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): CNC(=O)C1CCN(c2ccc(-c3nc4snc(C5CCCCC5)c4c(=O)[nH]3)c(OC)c2)CC1
InChIKey: PQPPXPRVWTWIRI-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.62, ALogP 4.07, HBA 7, HBD 2, PSA 100.21, QED 0.57
Compound (SMILES): CNC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3snc(C4CCCCC4)c3c(=O)[nH]2)c(OC)c1
InChIKey: CKPCTIDEXRIQJB-CVEARBPZSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 438.55, ALogP 3.95, HBA 6, HBD 2, PSA 96.97, QED 0.63
Compound (SMILES): CNC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3snc(C4CCCCC4)c3c(=O)[nH]2)c(OC)c1
InChIKey: CKPCTIDEXRIQJB-JKSUJKDBSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 438.55, ALogP 3.95, HBA 6, HBD 2, PSA 96.97, QED 0.63
Compound (SMILES): COc1cc(N2CCNC(=O)C2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: XAHWWBWPTULGRD-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.54, ALogP 3.04, HBA 7, HBD 2, PSA 100.21, QED 0.65
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc3snc(C4CCCCC4)c3c(=O)[nH]2)c(OC)c1
InChIKey: CTKAPFKIWCNTHI-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 413.5, ALogP 3.85, HBA 6, HBD 3, PSA 109, QED 0.6
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: MBUCVFLNVMXMLL-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.5, ALogP 4.49, HBA 6, HBD 2, PSA 96.55, QED 0.52
Compound (SMILES): CCOc1cc(N2CCC(N)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: RUZPBNYXZBYXFN-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.61, ALogP 4.42, HBA 7, HBD 2, PSA 97.13, QED 0.59
Compound (SMILES): NC1CCN(c2ccc(-c3nc4snc(C5CCCCC5)c4c(=O)[nH]3)c(F)c2)CC1
InChIKey: BIRFZKIJHKMWAB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 427.55, ALogP 4.16, HBA 6, HBD 2, PSA 87.9, QED 0.66
Compound (SMILES): COc1cc(N)ccc1-c1nc2snc(-c3ccccc3F)c2c(=O)[nH]1
InChIKey: FIIUDPJVOQLKNF-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 368.39, ALogP 3.44, HBA 6, HBD 2, PSA 93.89, QED 0.54
Compound (SMILES): COc1cc(N)ccc1-c1nc2snc(-c3ccccc3Cl)c2c(=O)[nH]1
InChIKey: HJECPNALIZBQRP-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.85, ALogP 3.96, HBA 6, HBD 2, PSA 93.89, QED 0.52
Compound (SMILES): COc1cc(N)ccc1-c1nc2snc(-c3c(F)cccc3F)c2c(=O)[nH]1
InChIKey: KKCDZYUHCUUMCQ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.38, ALogP 3.58, HBA 6, HBD 2, PSA 93.89, QED 0.53
Compound (SMILES): COc1cc(N)ccc1-c1nc2snc(-c3ccc(F)cc3F)c2c(=O)[nH]1
InChIKey: ROZAIVIPIKBUMP-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 386.38, ALogP 3.58, HBA 6, HBD 2, PSA 93.89, QED 0.53
Compound (SMILES): COc1cc(N)ccc1-c1nc2snc(-c3c(F)cccc3Cl)c2c(=O)[nH]1
InChIKey: OPNWVCDOFQMMLP-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.84, ALogP 4.1, HBA 6, HBD 2, PSA 93.89, QED 0.5
Compound (SMILES): COc1cc(N2CCCNCC2)ccc1-c1nc2onc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: RJNXLDNXFJWKNN-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 423.52, ALogP 3.43, HBA 7, HBD 2, PSA 96.28, QED 0.66
Compound (SMILES): Nc1oc2ccccc2c(=O)c1-c1ccccc1
InChIKey: OJTUGZHBKIKBHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 237.26, ALogP 3.04, HBA 3, HBD 1, PSA 56.23, QED 0.71
Compound (SMILES): Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccccc1
InChIKey: MUZILTIDYJYNAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 271.7, ALogP 3.7, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): Nc1oc2cc(Cl)ccc2c(=O)c1-c1ccccc1
InChIKey: WEGGMFZUDMLSGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 271.7, ALogP 3.7, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): Nc1oc2ccccc2c(=O)c1-c1ccc(Cl)cc1
InChIKey: ZSPMPHNFDHOXIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 271.7, ALogP 3.7, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc(Cl)cc1
InChIKey: YLWCNINLBDPMSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 306.15, ALogP 4.35, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): Nc1oc2cc(Cl)ccc2c(=O)c1-c1ccc(Cl)cc1
InChIKey: TZZXFPAUMVDPSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 306.15, ALogP 4.35, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): COc1ccc(-c2c(N)oc3ccccc3c2=O)cc1
InChIKey: AKRZBSBTOWXEPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.77
Compound (SMILES): COc1ccc(-c2c(N)oc3ccc(Cl)cc3c2=O)cc1
InChIKey: JMFKAVBWAOETEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 301.73, ALogP 3.7, HBA 4, HBD 1, PSA 65.46, QED 0.78
Compound (SMILES): COc1ccc(-c2c(N)oc3cc(Cl)ccc3c2=O)cc1
InChIKey: OJJJGSQWFRVPON-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.73, ALogP 3.7, HBA 4, HBD 1, PSA 65.46, QED 0.78
Compound (SMILES): COc1ccc(-c2c(N)oc3ccccc3c2=O)cc1OC
InChIKey: KPZLRJNHVWZGJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 297.31, ALogP 3.06, HBA 5, HBD 1, PSA 74.69, QED 0.8
Compound (SMILES): COc1ccc(-c2c(N)oc3ccc(Cl)cc3c2=O)cc1OC
InChIKey: BMHUGXKHFZYUKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 331.75, ALogP 3.71, HBA 5, HBD 1, PSA 74.69, QED 0.79
Compound (SMILES): COc1ccc(-c2c(N)oc3cc(Cl)ccc3c2=O)cc1OC
InChIKey: FAHOBSMKRBECOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 331.75, ALogP 3.71, HBA 5, HBD 1, PSA 74.69, QED 0.79
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(N)oc2c1
InChIKey: CFSPASFLDOIBPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.77
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(N)oc2c1
InChIKey: HQRILVAFKOYQMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 95700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 301.73, ALogP 3.7, HBA 4, HBD 1, PSA 65.46, QED 0.78
Compound (SMILES): COc1ccc(-c2c(N)oc3cc(OC)ccc3c2=O)cc1
InChIKey: ZSDMPPCRIYPOOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 297.31, ALogP 3.06, HBA 5, HBD 1, PSA 74.69, QED 0.8
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(N)oc2c1
InChIKey: YHEKYVXUHRTZNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 327.34, ALogP 3.07, HBA 6, HBD 1, PSA 83.92, QED 0.79
Compound (SMILES): Nc1[nH]c2ccc(Cl)cc2c(=O)c1-c1ccccc1
InChIKey: BQEKTAOKRNWDNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 270.72, ALogP 3.43, HBA 2, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): Nc1[nH]c2cc(Cl)ccc2c(=O)c1-c1ccccc1
InChIKey: IHEKGQGTHJVJQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 270.72, ALogP 3.43, HBA 2, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3cc(Cl)ccc3oc2=O)cc1
InChIKey: ZDRGCZDAIUIDRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 286.71, ALogP 4.12, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): c1ccc(/C2=N/c3ccccc3/N=C(/c3ccccc3)c3ccccc32)cc1
InChIKey: UMEQDRXHICXZHW-WPKLIBMOSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 6.34, HBA 2, HBD 0, PSA 24.72, QED 0.35
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1.O.O
InChIKey: KIBIDYBCZKFWCL-SLTZKWGHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 783.03, ALogP 0.57, HBA 10, HBD 8, PSA 198.66, QED 0.11
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1.O
InChIKey: PRCREDWAPUTNJV-MZNPEEJKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 783.03, ALogP 0.57, HBA 10, HBD 8, PSA 198.66, QED 0.11
Compound (SMILES): COC(=O)N[C@@H]1C(O)C(OC2C(O)[C@H](O[C@@H]3C(CO)O[C@@H](OCCCO[C@H]4CCC[C@@H](OCCCO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)C(OC7C(O)[C@@H](NC(=O)OC)C([C@H](O)[C@H](O)CO)O[C@H]7C(=O)O)C6O)C(O[C@@H]6OC(C)[C@H](O)C(O)C6O)C5Nc5ccc6ccccc6c5)C4)C(Nc4ccc5ccccc5c4)C3O[C@@H]3OC(C)[C@H](O)C(O)C3O)OC(CO)[C@@H]2O)[C@H](C(=O)[O-])OC1[C@H](O)[C@H](O)CO.[Na+]
InChIKey: ZOFKNKLMOIKHDA-PMIINHQUSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Compound was evaluated for its inhibitory activity against adhesion of HL-60(human promyelocytic leukemia cells) to recombinant human soluble E-selectin (rhsE).
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 2038.03
Compound (SMILES): COC(=O)N[C@@H]1C(O)C(OC2C(O)[C@H](O[C@@H]3C(CO)O[C@@H](OCCCO[C@H]4CCC[C@H](OCCCO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)C(OC7C(O)[C@@H](NC(=O)OC)C([C@H](O)[C@H](O)CO)O[C@H]7C(=O)O)C6O)C(O[C@@H]6OC(C)[C@H](O)C(O)C6O)C5Nc5ccc6ccccc6c5)C4)C(Nc4ccc5ccccc5c4)C3O[C@@H]3OC(C)[C@H](O)C(O)C3O)OC(CO)[C@@H]2O)[C@H](C(=O)[O-])OC1[C@H](O)[C@H](O)CO.[Na+]
InChIKey: ZOFKNKLMOIKHDA-XXWPWHSKSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Compound was evaluated for its inhibitory activity against adhesion of HL-60(human promyelocytic leukemia cells) to recombinant human soluble E-selectin (rhsE).
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 2038.03
Compound (SMILES): C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N
InChIKey: AHUJWMNUJZYLEX-OCCSQVGLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in human LNZ308 cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 301.35, ALogP 1.82, HBA 4, HBD 1, PSA 82.43, QED 0.92
Compound (SMILES): CO[C@]12C=C[C@@]3(CC1[C@@H](C)N=C=S)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@H]2O5
InChIKey: OUKDLWAAMCMZEI-ACQAJGDTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 450.6, ALogP 3.88, HBA 6, HBD 1, PSA 54.29, QED 0.42
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C34CCN(CC3CC3)C(C2)[C@]42C=C[C@@]1(OC)C([C@@H](C)N=C=S)C2
InChIKey: CBPASLHMRDUOQC-ZVIHCYBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 464.63, ALogP 4.19, HBA 6, HBD 0, PSA 43.29, QED 0.36
Compound (SMILES): CO[C@]12C=C[C@@]3(CC1[C@@H](C)N=C=S)C1Cc4ccc(O)c5c4C3(CCN1C)[C@H]2O5
InChIKey: WTVMVUJOBOGEOT-UCYOIAKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 410.54, ALogP 3.1, HBA 6, HBD 1, PSA 54.29, QED 0.47
Compound (SMILES): CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: NGCDFLLKUVHKMH-BJWOPKJYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.65, ALogP 5.11, HBA 2, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: NGCDFLLKUVHKMH-RTBOGHNYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.65, ALogP 5.11, HBA 2, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): Nc1nc(NC[C@@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XGIMEDAMLNPVHR-RSUGUSAISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 402.41, ALogP -0.83, HBA 11, HBD 6, PSA 171.8, QED 0.31
Compound (SMILES): Nc1nc(NC[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XGIMEDAMLNPVHR-YRGUDCOPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 2291 nM (pChEMBL 5.639999866485596)
Descriptors: MW 402.41, ALogP -0.83, HBA 11, HBD 6, PSA 171.8, QED 0.31
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2
InChIKey: MSTNYGQPCMXVAQ-KIYNQFGBSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Binding affinity to SOST (unknown origin) by SPR analysis
Measurement: Kd = 37.66 nM (pChEMBL 7.420000076293945)
Descriptors: MW 445.44, ALogP 0.13, HBA 10, HBD 8, PSA 211.82, QED 0.26
Compound (SMILES): CC(C)C(NC(=O)CN1CCC[C@H](NC(=O)c2ccc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)cc2)C1=O)C(=O)C(F)(F)F
InChIKey: KZTPHDWOPJGHDM-AIBWNMTMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 >> 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 645.06, ALogP 2.45, HBA 7, HBD 3, PSA 158.82, QED 0.36
Compound (SMILES): C[C@@H]1OCC2(CCN(C)C2)S1
InChIKey: LNYQVLRCYAJKCE-GVHYBUMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 173.28, ALogP 1.17, HBA 3, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): C[C@H]1OC2(CCN(C)C2)CS1
InChIKey: AOXLYSWVDBPYOY-JAMMHHFISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 173.28, ALogP 1.17, HBA 3, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): C[C@H]1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-PEHGTWAWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): N[C@H](C(=O)O)C12C3C4C1C1C2C3C41C(=O)O
InChIKey: UVZLSWUNCANUPD-SBISGXONSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Concentration required to inhibit mGluR5a receptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 221.21, ALogP -0.78, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): O=C(O)CCC(=O)NC(CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIKey: XSFYBKCBNWVOCN-FHNBMSKRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 600.72, ALogP 4.47, HBA 5, HBD 5, PSA 149.62, QED 0.21
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-JIRFPODMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for in vitro binding affinity towards cholecystokinin-B (CCK-B) receptor in mouse cerebral cortex using [125I]bolton hunter CCK-26-33 as radioligand; 1.3-2.7
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): Nc1nc(O)c2nc(N)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: FNXPTCITVCRFRK-UMMCILCDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against purine nucleoside phosphorylase (PNPase )
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 298.26, ALogP -2.69, HBA 11, HBD 6, PSA 185.79, QED 0.34
Compound (SMILES): NCCCCC[C@H](CCN)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YETXSQDQSWLLJR-AJKMGBEJSA-N
Target: Spermidine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P19623
Assay: Compound was evaluated for the inhibition of Spermidine synthase from Escherichia coli and expressed as I50 in uM
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.56, ALogP 0, HBA 11, HBD 5, PSA 171.35, QED 0.31