lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: VYSQNDNGDYLKMJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-Ang II from Angiotensin 2 type-1A receptor in rat vascular smooth muscle cells after 150 mins by gamma counting method
Measurement: IC50 = 5.94 nM (pChEMBL 8.229999542236328)
Descriptors: MW 438.92, ALogP 4.43, HBA 6, HBD 2, PSA 96.94, QED 0.42
Compound (SMILES): CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: RUSZIOHXCKMEFD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-Ang II from Angiotensin 2 type-1A receptor in rat vascular smooth muscle cells after 150 mins by gamma counting method
Measurement: IC50 = 4.32 nM (pChEMBL 8.369999885559082)
Descriptors: MW 436.9, ALogP 4.75, HBA 6, HBD 1, PSA 93.78, QED 0.4
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: GMFYOQSASLSEFN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-Ang II from Angiotensin 2 type-1A receptor in rat vascular smooth muscle cells after 150 mins by gamma counting method
Measurement: IC50 = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 452.9, ALogP 4.64, HBA 6, HBD 2, PSA 114.01, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: JWDOHVSTMORFKO-ALERXTORSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1267.53
Compound (SMILES): O=C1CCC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: RXEUXKSOBMBISK-RWLBOTFQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.45, ALogP 2.54, HBA 4, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: KPFJYRMZTKXKJH-KPRFIHOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes
Measurement: Ki = 0.0945 nM (pChEMBL 10.020000457763672)
Descriptors: MW 400.52, ALogP 3.68, HBA 3, HBD 3, PSA 59.49, QED 0.62
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1c([nH]c2ccccc12)C3
InChIKey: MRHCIINEVDJAOZ-NODVFIEMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes
Measurement: Ki = 0.531 nM (pChEMBL 9.279999732971191)
Descriptors: MW 414.55, ALogP 4.07, HBA 3, HBD 3, PSA 59.49, QED 0.59
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: AJBWZNMIEOMJCC-NODVFIEMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes
Measurement: Ki = 0.303 nM (pChEMBL 9.520000457763672)
Descriptors: MW 412.53, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1cc2ccccc2nc1C3
InChIKey: ZPAYHZRIBLQGNL-DXISBFFWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 426.56, ALogP 4.14, HBA 4, HBD 2, PSA 56.59, QED 0.65
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C/C1=C\c1ccccc1
InChIKey: IGVCBUFJKDIFNJ-ZKAOPGHISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes
Measurement: Ki = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 415.53, ALogP 3.85, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CC/C1=C\c1ccccc1
InChIKey: KPNWEHZMMBQVLY-PEUQAMBYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes
Measurement: Ki = 0.644 nM (pChEMBL 9.1899995803833)
Descriptors: MW 429.56, ALogP 4.24, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C/C1=C/c1ccccc1
InChIKey: IGVCBUFJKDIFNJ-SLSARJKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes
Measurement: Ki = 0.585 nM (pChEMBL 9.229999542236328)
Descriptors: MW 415.53, ALogP 3.85, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CC/C1=C/c1ccccc1
InChIKey: KPNWEHZMMBQVLY-LEAAFYOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes
Measurement: Ki = 9.81 nM (pChEMBL 8.010000228881836)
Descriptors: MW 429.56, ALogP 4.24, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): COc1cccc(/C=C2\CCC/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl
InChIKey: KAADRHVFDXKCJK-UNZYHPAISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.31, ALogP 6.23, HBA 3, HBD 0, PSA 35.53, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIKey: XNNDFLRRBWKGOE-UNZYHPAISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.36, ALogP 6.25, HBA 5, HBD 0, PSA 53.99, QED 0.47
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIKey: MPXOYYFJPSXBFR-WFYKWJGLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 612.31, ALogP 6.48, HBA 7, HBD 0, PSA 72.45, QED 0.32
Compound (SMILES): COc1cccc(/C=C2\CC(C)C/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl
InChIKey: SQYVMMZDPPVSLB-PWDIZTEBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.33, ALogP 6.48, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): COc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIKey: MYQYJVPPGPHKGO-PWDIZTEBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 477.38, ALogP 6.49, HBA 5, HBD 0, PSA 53.99, QED 0.45
Compound (SMILES): COc1cc(/C=C2\CC(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIKey: HUOJMWSQPRYGFS-ODPUSEOTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 626.34, ALogP 6.73, HBA 7, HBD 0, PSA 72.45, QED 0.3
Compound (SMILES): COc1cccc(/C=C2\CC(C(C)C)C/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl
InChIKey: XAGTXLCDOKWMSG-AYKLPDECSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.39, ALogP 7.11, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\CC(C(C)C)C/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIKey: WVEFETMAQSNUPL-AYKLPDECSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.44, ALogP 7.13, HBA 5, HBD 0, PSA 53.99, QED 0.37
Compound (SMILES): COc1cc(/C=C2\CC(C(C)C)C/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIKey: NWAPNKNUYAVZOA-AYKLPDECSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 654.39, ALogP 7.37, HBA 7, HBD 0, PSA 72.45, QED 0.26
Compound (SMILES): COc1cccc(/C=C2\CNC/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl
InChIKey: QNJVASMRVBPKFS-KAVGSWPWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.29, ALogP 4.65, HBA 4, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): COc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIKey: ZPGLTKZQGIBQNR-KAVGSWPWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 464.35, ALogP 4.67, HBA 6, HBD 1, PSA 66.02, QED 0.63
Compound (SMILES): COc1cc(/C=C2\CNC/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIKey: YXTIQDJXBWVNDH-BGPOSVGRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 613.3, ALogP 4.9, HBA 8, HBD 1, PSA 84.48, QED 0.42
Compound (SMILES): COc1cccc(/C=C2\CN(C)C/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl
InChIKey: FPGQZYXKJYWXRA-OTYYAQKOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.32, ALogP 4.99, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): COC(=O)c1cn(C[C@H]2O[C@@H](n3cc(Cc4ccc(C5CC5)cc4)c4c(Cl)cccc43)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: FHNZEYFYMXTVHV-UIKHAHSZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 553.02, ALogP 2.82, HBA 10, HBD 3, PSA 131.86, QED 0.3
Compound (SMILES): NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SWJOEFJDQJHSFK-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 442.94, ALogP 2.7, HBA 6, HBD 4, PSA 100.87, QED 0.49
Compound (SMILES): CC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BILGTWHYSCNCRU-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 484.98, ALogP 2.88, HBA 6, HBD 4, PSA 103.95, QED 0.43
Compound (SMILES): O=C(CCl)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BUJCKZHCUXHUJG-DDLBMNSQSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 519.43, ALogP 3.1, HBA 6, HBD 4, PSA 103.95, QED 0.36
Compound (SMILES): COc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIKey: MMSWIHVXABXVBG-OTYYAQKOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 478.37, ALogP 5.01, HBA 6, HBD 0, PSA 57.23, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CN(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIKey: DODVFUPEXQCVGM-GONBZBRSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 627.33, ALogP 5.24, HBA 8, HBD 0, PSA 75.69, QED 0.37
Compound (SMILES): COc1cccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl
InChIKey: YCVFDMDTLUWKEJ-HOFJZWJUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.42, ALogP 6.56, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIKey: LAEWLSNHUNUNGV-HOFJZWJUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.47, ALogP 6.58, HBA 6, HBD 0, PSA 57.23, QED 0.29
Compound (SMILES): COc1cc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIKey: WIHVLDMNJALTNU-FWSOMWAYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 703.42, ALogP 6.82, HBA 8, HBD 0, PSA 75.69, QED 0.21
Compound (SMILES): COc1cccc(/C=C2\COC/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl
InChIKey: LCJPMSMQRPUMNO-KAVGSWPWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.28, ALogP 5.08, HBA 4, HBD 0, PSA 44.76, QED 0.67
Compound (SMILES): COc1ccc(/C=C2\COC/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIKey: RFGLDPSNJSFBJC-KAVGSWPWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.33, ALogP 5.09, HBA 6, HBD 0, PSA 63.22, QED 0.55
Compound (SMILES): COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIKey: KJPUOSJHTPMKNW-BGPOSVGRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.28, ALogP 5.33, HBA 8, HBD 0, PSA 81.68, QED 0.37
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Br)n2c1
InChIKey: GHHHWOPNWZYRLT-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in xenopus oocytes in presence of alpha7 nAChR positive allosteric modulator PNU-120596
Measurement: Ki = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 348.24, ALogP 2.53, HBA 3, HBD 1, PSA 36.75, QED 0.85
Compound (SMILES): Cc1cc(=O)c(O)cn1C
InChIKey: BHUURRZNXRDROF-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1cccnc1NC(=O)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: YWZXVOUKTPVGKU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.4, ALogP 3.71, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): COC(=O)c1cccnc1NC(=O)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: HIXHOBYQJQZEPE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.19, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): Cc1ccnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)c1
InChIKey: HKOGEZCYHMAXBA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 3.71, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): Cc1cc(F)ccc1C1CCN(CC2Cc3ccccc3CN2)CC1
InChIKey: YLRVVUNTBVYUEG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 338.47, ALogP 4.03, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1cc(F)ccc1C1CCN(CC2Cc3c(Cl)ccc(O)c3CN2)CC1
InChIKey: IXFUXXZRMXAXCX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 388.91, ALogP 4.39, HBA 3, HBD 2, PSA 35.5, QED 0.82
Compound (SMILES): O=C(C1Cc2ccccc2CN1)N1CCC2(CCc3ccccc32)CC1
InChIKey: OBEPBRJDRHHTKI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 346.47, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): c1ccc2c(c1)CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: CTEQSPIFLRGKGG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 332.49, ALogP 3.68, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CN1Cc2ccccc2CC1CN1CCC2(CCc3ccccc32)CC1
InChIKey: KNNIFYKQWKITRQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 346.52, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CN1C(=O)c2ccccc2CC1CN1CCC2(CCc3ccccc32)CC1
InChIKey: FGHKLORYAMQWHS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 360.5, ALogP 3.66, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1CN1CCC2(CCc3ccccc32)CC1
InChIKey: XSRIHAZBRFZRIH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 374.53, ALogP 3.94, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Oc1ccc(Cl)c2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: HBTHUUQDNVQVHD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.94, ALogP 4.04, HBA 3, HBD 2, PSA 35.5, QED 0.82
Compound (SMILES): Oc1ccc(Br)c2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: NRBKSEMIVLUNEF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 427.39, ALogP 4.15, HBA 3, HBD 2, PSA 35.5, QED 0.76
Compound (SMILES): Oc1cccc2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: LSDHJVNCQHDVCX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 348.49, ALogP 3.39, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)CC(CN1CCC3(CCc4ccccc43)CC1)NC2
InChIKey: CPMLYZUSUXTRIP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 348.49, ALogP 3.39, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): O=C(Nc1cc(CO)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: DHPKYHMTJHTQKB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 352.39, ALogP 2.9, HBA 4, HBD 3, PSA 94.56, QED 0.79
Compound (SMILES): COCc1ccnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)c1
InChIKey: KHKNDHVTUWWADD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 366.42, ALogP 3.55, HBA 4, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): O=C(Nc1cc(CN2CCOCC2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: LNLSVTCWVQLNIY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.5, ALogP 3.24, HBA 5, HBD 2, PSA 86.8, QED 0.79
Compound (SMILES): CN1CCN(Cc2ccnc(NC(=O)Nc3cccc4c3C3CCCCN3C4=O)c2)CC1
InChIKey: MWMTZLUYNDSKJP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 434.54, ALogP 3.15, HBA 5, HBD 2, PSA 80.81, QED 0.77
Compound (SMILES): O=C(Nc1cc(CN2CCCCC2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: XBIUKPXUYROLSP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 419.53, ALogP 4.39, HBA 4, HBD 2, PSA 77.57, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)nc1
InChIKey: URMALQKFRQFSGH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 3.71, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: PWWHQERJKXLERO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 336.4, ALogP 3.71, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): O=Cc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: MZWFSHNLGOBBSZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.38, ALogP 3.22, HBA 4, HBD 2, PSA 91.4, QED 0.83
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: YDXQVABEPJBULM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 380.4, ALogP 3.19, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): O=C(Nc1cccc(CO)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: PEDNSWRLVHWPEG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 2.9, HBA 4, HBD 3, PSA 94.56, QED 0.79
Compound (SMILES): COCc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: YHJZSFHIQAQIBG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.55, HBA 4, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): O=C(Nc1cccc(CN2CCOCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: JXYWLUPPWXUGMI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.5, ALogP 3.24, HBA 5, HBD 2, PSA 86.8, QED 0.79
Compound (SMILES): CN1CCN(Cc2cccc(NC(=O)Nc3cccc4c3C3CCCCN3C4=O)n2)CC1
InChIKey: NSLLDWCUSCDHJX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 3.15, HBA 5, HBD 2, PSA 80.81, QED 0.77
Compound (SMILES): O=C(Nc1cccc(CN2CCCCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: MEOSMYVZUOFNIN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 4.39, HBA 4, HBD 2, PSA 77.57, QED 0.77
Compound (SMILES): O=C(Nc1cccc(CN2CCCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: ZHGPXTXAVBCOTI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4, HBA 4, HBD 2, PSA 77.57, QED 0.81
Compound (SMILES): CCN(CC)Cc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: QRVWMWPFAKMZQT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.52, ALogP 4.25, HBA 4, HBD 2, PSA 77.57, QED 0.75
Compound (SMILES): Cc1cnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)cn1
InChIKey: ABTODZKWEKKTIC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 3.11, HBA 4, HBD 2, PSA 87.22, QED 0.88
Compound (SMILES): Cc1nccnc1NC(=O)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: LEBKMPSDNMCBGO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.38, ALogP 3.11, HBA 4, HBD 2, PSA 87.22, QED 0.88
Compound (SMILES): Cc1cncc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: DQVLNFBISYHATC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 3.11, HBA 4, HBD 2, PSA 87.22, QED 0.88
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: AWEGSLJDAPXFHZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.43, ALogP 4.56, HBA 3, HBD 2, PSA 74.33, QED 0.69
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)nc2ccccc12
InChIKey: CIQQNJQVGQVLBS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 4.57, HBA 4, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): O=C(Nc1cc(CF)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: BHGNYQXAUNNTRE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by scintillation counting in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.39, ALogP 3.88, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): c1ccc2c(c1)CC(CN1CCC3(CCc4ccccc43)CC1)CO2
InChIKey: SNUYVAGJPNKKOA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 333.48, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): c1ccc2c(c1)CCC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: YJMRQGRZSJFPFQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 331.5, ALogP 4.77, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): NC(=O)N1Cc2ccccc2CC1CN1CCC2(CCc3ccccc32)CC1
InChIKey: ADEPJPWGRSNLTK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 375.52, ALogP 3.47, HBA 2, HBD 1, PSA 49.57, QED 0.87
Compound (SMILES): COc1cccc2c1CC[C@H](NC(=O)N(C)C)C2
InChIKey: JZJRNNWTYHSFGH-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 8.21 nM (pChEMBL 8.09000015258789)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)N(C)C)C2
InChIKey: YEUPQAFFNFOQJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 8.24 nM (pChEMBL 8.079999923706055)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc2c(c1)C[C@@H](NC(=O)N(C)C)CC2
InChIKey: NTWUGWNPVACDLR-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 7.65 nM (pChEMBL 8.119999885559082)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1cccc2c1CCC(NS(=O)(=O)N(C)C)C2
InChIKey: LUSWQSMTZUPZOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 114.04 nM (pChEMBL 6.940000057220459)
Descriptors: MW 284.38, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CCC(NS(=O)(=O)N(C)C)C2
InChIKey: FGLFSCKOWSXYQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 17.09 nM (pChEMBL 7.769999980926514)
Descriptors: MW 284.38, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CC(NS(=O)(=O)N(C)C)CC2
InChIKey: VSKWWYNXPZTTMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 79.49 nM (pChEMBL 7.099999904632568)
Descriptors: MW 284.38, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CN(C)C(=O)N[C@H]1CCc2c(O)cccc2C1
InChIKey: JCGJTFBZTOZPAF-JTQLQIEISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 9.72 nM (pChEMBL 8.010000228881836)
Descriptors: MW 234.3, ALogP 1.52, HBA 2, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)C(=O)NC1CCc2cc(O)ccc2C1
InChIKey: XNDCARDVIREOCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 9.58 nM (pChEMBL 8.020000457763672)
Descriptors: MW 234.3, ALogP 1.52, HBA 2, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)C(=O)N[C@H]1CCc2ccc(O)cc2C1
InChIKey: VUTDSMCTIDTUEP-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 234.3, ALogP 1.52, HBA 2, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)NC1CCc2c(O)cccc2C1
InChIKey: QSMQIDSXAKBFRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 15.35 nM (pChEMBL 7.809999942779541)
Descriptors: MW 270.35, ALogP 0.65, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CCc2cc(O)ccc2C1
InChIKey: ZALMTBIBEGCEJF-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 12.97 nM (pChEMBL 7.889999866485596)
Descriptors: MW 270.35, ALogP 0.65, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)NC1CCc2ccc(O)cc2C1
InChIKey: JLIPZZZIHAMHFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 10.84 nM (pChEMBL 7.960000038146973)
Descriptors: MW 270.35, ALogP 0.65, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): COC(=O)C(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UZDYFYYKVXSYFM-DNMDETFRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 528.99, ALogP 2.03, HBA 8, HBD 4, PSA 130.25, QED 0.28
Compound (SMILES): CCOC(=O)C(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JOMFQRSAICZEOR-VRCQNKPTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 4692 nM (pChEMBL 5.329999923706055)
Descriptors: MW 543.02, ALogP 2.42, HBA 8, HBD 4, PSA 130.25, QED 0.27
Compound (SMILES): COC(=O)CC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KBNLLFFWZMJVBR-QCCXDOPZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 5424 nM (pChEMBL 5.269999980926514)
Descriptors: MW 543.02, ALogP 2.42, HBA 8, HBD 4, PSA 130.25, QED 0.25
Compound (SMILES): CCOC(=O)CC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HXLVZYYGIMPEJH-PWWSGAPCSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 3813 nM (pChEMBL 5.420000076293945)
Descriptors: MW 557.04, ALogP 2.81, HBA 8, HBD 4, PSA 130.25, QED 0.24
Compound (SMILES): O=C(NCCCCl)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IFUWGSVDQMFXFU-UIKHAHSZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 562.49, ALogP 3.67, HBA 6, HBD 5, PSA 115.98, QED 0.2
Compound (SMILES): CCOC(=O)CNC(=S)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NEJBIXBMWXHAFX-FSKOWZIRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 588.13, ALogP 2.77, HBA 8, HBD 5, PSA 125.21, QED 0.19
Compound (SMILES): CCN(C)c1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1
InChIKey: MVVCEZDPBGRCQE-PXNMLYILSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 311.34, ALogP 3.17, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1
InChIKey: JLRRWGCAQVWDDE-MFOYZWKCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 325.36, ALogP 3.56, HBA 5, HBD 2, PSA 70, QED 0.84
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)Oc2cc(O)cc(O)c21
InChIKey: DIASQRPJPWYSCA-MFOYZWKCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 323.35, ALogP 3.31, HBA 5, HBD 2, PSA 70, QED 0.83
Compound (SMILES): C[C@@H]1[C@@H](Nc2ncnc3c2nn2ccccc32)C[C@H]2C[C@@H]1C2(C)C
InChIKey: YWDRLQJERKWZHT-CRWXNKLISA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 321.43, ALogP 3.76, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC1(C)[C@@H]2CC[C@]1(C)[C@@H](Nc1ncnc3c1nn1ccccc31)C2
InChIKey: GDUXPMQWYZXXTB-SPKLELGKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 321.43, ALogP 3.9, HBA 5, HBD 1, PSA 55.11, QED 0.78