lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@@]56[C@H](C(C)(C)C)[C@H](O)C(OC3=O)[C@]64[C@@]12O
InChIKey: SDFUECHWMIWNAG-ANJFEFBOSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 440.4, ALogP -2.4, HBA 11, HBD 4, PSA 169.05, QED 0.23
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)[C@@]3(OC3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)C5=O)[C@@]12O
InChIKey: YCCPUDAHBUCZQW-LFYLNOAHSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.39, ALogP -2.19, HBA 11, HBD 3, PSA 165.89, QED 0.28
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34C5OC(=O)[C@@]3(OC3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@H]5OS(=O)(=O)C(F)(F)F)[C@@]12O
InChIKey: SGRKMMKNGLCBFP-FOIUPXKISA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.46, ALogP -1.52, HBA 13, HBD 3, PSA 192.19, QED 0.15
Compound (SMILES): O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIKey: NUFNQYOELLVIPL-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings homogenates assessed as protoporphyrinogen IX formation by spectrophotometry
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.66, ALogP 4.76, HBA 4, HBD 1, PSA 89.67, QED 0.63
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@@]56[C@H](C(C)(C)C)[C@H](O)C(OC3=O)[C@]64[C@]21O
InChIKey: HXSVRRZOLBFCIQ-YKWLXHBJSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 424.4, ALogP -1.37, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): C[C@@H]1C(=O)OC2[C@@H]3OCO[C@H]4C(=O)OC5OC6(C(=O)OC7C[C@@H](C(C)(C)C)C54[C@]736)[C@]21O
InChIKey: XJBJGLNUNFWUIO-RWHKAFOFSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.41, ALogP -0.35, HBA 10, HBD 1, PSA 126.82, QED 0.4
Compound (SMILES): CC1=C2[C@H](C[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@]24OC5=O)OC1=O
InChIKey: KQXWWKYPPREDFP-VETRYGRWSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 390.39, ALogP 0.81, HBA 8, HBD 1, PSA 108.36, QED 0.48
Compound (SMILES): CO[C@H]1C(=O)O[C@H]2O[C@@]34OC(=O)[C@@H]5[C@H](O)[C@@H](C(C)(C)C)[C@@]21[C@@]53[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: RYOIKJMKJWXJLR-XWGAEZTCSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 454.43, ALogP -1.54, HBA 11, HBD 3, PSA 158.05, QED 0.31
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5F)[C@@]12O
InChIKey: JZIFCIVXVBTBHC-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 442.39, ALogP -1.22, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): O=C1C(=O)N(CNc2ccc3ccccc3c2)c2ccccc21
InChIKey: RGIFBNSLZLAVPT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 3.44, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): O=C1C(=O)N(CNc2ccc(Cl)cc2)c2ccccc21
InChIKey: WHPTVTWMXGFSRJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 286.72, ALogP 2.94, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C1C(=O)N(CNc2ccccc2Br)c2ccccc21
InChIKey: YTOQIXBNOAUXJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 331.17, ALogP 3.05, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
InChIKey: MLYYVTUWGNIJIB-BXKDBHETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.52, ALogP -0.64, HBA 12, HBD 2, PSA 156.09, QED 0.41
Compound (SMILES): O=C1C(=O)N(CNc2ccc(Br)cc2)c2ccccc21
InChIKey: ZAQVKSRGAWOLLX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 331.17, ALogP 3.05, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(CN1C(=O)C(=O)c2ccccc21)Nc1ccc(O)cc1
InChIKey: AKBZVUUQHVAIOA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.28, ALogP 1.56, HBA 4, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c1
InChIKey: UTYQTGGBFCQOTL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 294.31, ALogP 2.16, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCc1cccc2c1C(=O)C(=O)N2
InChIKey: CKFAWBMSCAGKKE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.38, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C1Nc2cccc(Cl)c2C1=O
InChIKey: HSYFISNDMZKGRS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)N2
InChIKey: DMHGXMPXHPOXBF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 0.83, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): C=C(C)CN1C(=O)C(=O)c2cc(Br)ccc21
InChIKey: RUGKDKWVOXRCGI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 280.12, ALogP 2.55, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): CCc1ccc2c(c1)NC(=O)C2=O
InChIKey: HLRUCDIVVJMXEB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.38, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C1Nc2cc(Cl)ccc2C1=O
InChIKey: RVXLBLSGEPQBIO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): Cc1cccc2c1NC(=O)C2=O
InChIKey: UEHZKEABUOAZSH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 1.13, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): O=C1Nc2c(F)cccc2C1=O
InChIKey: HGBGVEOXPHGSOS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 165.12, ALogP 0.96, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): O=C1Nc2c(Cl)cccc2C1=O
InChIKey: MPLXQMMMGDYXIT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): COc1cccc2c1NC(=O)C2=O
InChIKey: URXIUXOJSICGOD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 0.83, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)C1=O
InChIKey: MXLDJTXXAYVWDF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 215.13, ALogP 1.84, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2c(C(=O)O)cccc2C1=O
InChIKey: ROODQCZSWXEDJL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 191.14, ALogP 0.52, HBA 3, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): Cc1ccc(C)c2c1NC(=O)C2=O
InChIKey: VYRDPBOVRAVNKT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.44, HBA 2, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VDLOJRUTNRJDJO-ZYNSJIGGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal brush border membrane maltase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 193.2, ALogP -3.48, HBA 6, HBD 6, PSA 127.17, QED 0.26
Compound (SMILES): O=C1Nc2ccc(Cl)c(Cl)c2C1=O
InChIKey: WWSWHYAXEFLETD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: CGCVHJCZBIYRQC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2c(Cl)ccc(Cl)c2C1=O
InChIKey: NUXYYWOWNFEMNH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2C1=O
InChIKey: KIFKRDLEAQUAAW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2c(Cl)cc(Cl)cc2C1=O
InChIKey: AYGGQJHJRFZDFH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2c(ccc(Cl)c2Cl)C1=O
InChIKey: XTXIILHWOQZVAQ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 216.02, ALogP 2.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Cc1ccc(Cl)c2c1NC(=O)C2=O
InChIKey: MWCJCUFHPFXQLS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 195.6, ALogP 1.78, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): Cc1cc(Cl)cc2c1NC(=O)C2=O
InChIKey: LDFQLYHDZZPAGN-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 195.6, ALogP 1.78, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): Cc1c(Cl)ccc2c1NC(=O)C2=O
InChIKey: SFWRUGVSPIELCW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 195.6, ALogP 1.78, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): Cc1cc2c(cc1Br)NC(=O)C2=O
InChIKey: DQZFCBOXZKQQPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki = 56500 nM (pChEMBL 4.25)
Descriptors: MW 240.06, ALogP 1.89, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): O=C1C(=O)N(CN2CCSCC2)c2ccccc21
InChIKey: VUDXQUPHRIDGMU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki = 98900 nM (pChEMBL 4)
Descriptors: MW 262.33, ALogP 1.22, HBA 4, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): O=C1C(=O)N(CN2CCCCC2)c2ccccc21
InChIKey: SUNRAOPHWRLAPV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): O=C1C(=O)N(CN2CCOCC2)c2ccccc21
InChIKey: ZRUIMDMDIRQCKV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.27, ALogP 0.51, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): CCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21
InChIKey: GQEQKTGRIPEAKW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 315.46, ALogP 5.14, HBA 2, HBD 0, PSA 37.38, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21
InChIKey: JLUGWHXZCKLPBY-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.57, ALogP 6.7, HBA 2, HBD 0, PSA 37.38, QED 0.25
Compound (SMILES): O=C1C(=O)N(CCN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIKey: ZICIZFBOAQLOTF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 320.3, ALogP 1.45, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc54)cc3)cc2)c2ccccc21
InChIKey: OGTUYARYUMRJAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 486.53, ALogP 4.74, HBA 4, HBD 0, PSA 74.76, QED 0.37
Compound (SMILES): O=C1C(=O)N(CO)c2ccccc21
InChIKey: MHGOPQDELUOKPE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 0.17, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): O=C1C(=O)N(Cl)c2ccccc21
InChIKey: ZGPFGHSOYPBCGI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 181.58, ALogP 1.37, HBA 2, HBD 0, PSA 37.38, QED 0.45
Compound (SMILES): O=C1C(=O)N(CCBr)c2ccccc21
InChIKey: SJALPCXFOSGNST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.08, ALogP 1.61, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=C1C(=O)N(CCI)c2ccccc21
InChIKey: OBYVXAUONRVYHA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 301.08, ALogP 1.65, HBA 2, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): CC(=O)N1C(=O)C(=O)c2ccccc21
InChIKey: LPGDEHBASRKTDG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 189.17, ALogP 0.76, HBA 3, HBD 0, PSA 54.45, QED 0.57
Compound (SMILES): O=C1C(=O)N(C(=O)CCl)c2ccccc21
InChIKey: QIIJWWPCEHPDIJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 223.62, ALogP 0.98, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): CCC(=O)N1C(=O)C(=O)c2ccccc21
InChIKey: IHNYAHBLLCMRCD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 203.2, ALogP 1.15, HBA 3, HBD 0, PSA 54.45, QED 0.64
Compound (SMILES): CCCC(=O)N1C(=O)C(=O)c2ccccc21
InChIKey: LYWOFWNKZLWLPZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 217.22, ALogP 1.54, HBA 3, HBD 0, PSA 54.45, QED 0.71
Compound (SMILES): O=C(O)CN1C(=O)C(=O)c2ccccc21
InChIKey: KYAMYNWIAQNFEG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 205.17, ALogP 0.3, HBA 3, HBD 1, PSA 74.68, QED 0.7
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: VEBLIIOSJXGVAW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 271.7, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: KGRJPLRFGLMQMV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.15, ALogP 3.72, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: UFTXSYLWLUWMAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 266.3, ALogP 2.59, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1cc(C)c(NCN2C(=O)C(=O)c3ccccc32)cc1C
InChIKey: NKKWAKKVEVLEPX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 294.35, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.88, ALogP 2.69, HBA 6, HBD 2, PSA 112.74, QED 0.68
Compound (SMILES): CCc1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: RSHQIUJQSSPXSC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 280.33, ALogP 2.85, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: CUJLSJKIJGUGKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 308.38, ALogP 3.58, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): COc1cc(NCN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC
InChIKey: PMOXSSDYTPGESZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 342.35, ALogP 2.31, HBA 6, HBD 1, PSA 77.1, QED 0.81
Compound (SMILES): Nc1nc(OCCc2c[nH]c3cccc(Br)c23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GBCVNJCVWVIDED-BGIGGGFGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 505.33, ALogP 0.89, HBA 10, HBD 5, PSA 164.56, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C(=O)c2ccccc2)cc1)c1ccc(-c2ccc(C(=O)O)o2)cc1
InChIKey: MDWWHBBQBHUAQF-UHFFFAOYSA-N
Target: Creatine kinase M-type (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00563
Assay: Inhibition of rabbit muscle creatine kinase by pH-stat assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 411.41, ALogP 5.13, HBA 4, HBD 2, PSA 96.61, QED 0.43
Compound (SMILES): Nc1nc(OCCc2cccs2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BVOKQKZIUWGDTK-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 393.43, ALogP -0.3, HBA 11, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2ccsc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OISMCBJDQAPTCF-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 393.43, ALogP -0.3, HBA 11, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2c[nH]c3c(Br)cccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DKKUXTZYGGOBFU-BGIGGGFGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 505.33, ALogP 0.89, HBA 10, HBD 5, PSA 164.56, QED 0.26
Compound (SMILES): O=Cc1cc2ccccc2[nH]1
InChIKey: SBNOTUDDIXOFSN-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Irreversible inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate incubated for 10 mins by fluorescence assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 145.16, ALogP 1.98, HBA 1, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UIPASAROPWUJRQ-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 426.43, ALogP 0.12, HBA 10, HBD 5, PSA 164.56, QED 0.29
Compound (SMILES): Nc1nc(OCCc2cc[nH]c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OBDCLFIHFXHMSJ-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 376.37, ALogP -1.03, HBA 10, HBD 5, PSA 164.56, QED 0.36
Compound (SMILES): Nc1nc(OCCc2cc3ccccc3[nH]2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VWETWISDPZSJHC-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 426.43, ALogP 0.12, HBA 10, HBD 5, PSA 164.56, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(CCOc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2c1
InChIKey: HIDGDYNRSPJOMR-WVSUBDOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 456.46, ALogP 0.13, HBA 11, HBD 5, PSA 173.79, QED 0.26
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(O)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CPKNPTKTLVLFFU-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.43, ALogP -0.17, HBA 11, HBD 6, PSA 184.79, QED 0.23
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(F)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VEJNLHIDLOHNST-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 444.42, ALogP 0.26, HBA 10, HBD 5, PSA 164.56, QED 0.28
Compound (SMILES): O=C(Nc1ccccn1)c1cccs1
InChIKey: GFDOUDIYCCVPDR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 204.25, ALogP 2.4, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(Cl)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RBLGZQGAVZQMSY-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 460.88, ALogP 0.78, HBA 10, HBD 5, PSA 164.56, QED 0.28
Compound (SMILES): O=C(Nc1cccnc1)c1cccs1
InChIKey: UPLHUDRMLWWFRE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 204.25, ALogP 2.4, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(Br)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZUYSJPWNKBPSJB-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 505.33, ALogP 0.89, HBA 10, HBD 5, PSA 164.56, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(OCCc4c[nH]c5ccccc45)nc32)[C@H](O)[C@@H]1O
InChIKey: LMJAPBLXLKIKOZ-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.49, ALogP 0.27, HBA 10, HBD 5, PSA 173.43, QED 0.26
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(I)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RPHVWFYWABZLPJ-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.33, ALogP 0.73, HBA 10, HBD 5, PSA 164.56, QED 0.22
Compound (SMILES): Nc1nc(OCCc2c[nH]c3cc(Cl)ccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QEBJMUICJFPGLR-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460.88, ALogP 0.78, HBA 10, HBD 5, PSA 164.56, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=N)N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QMUIGEKTFVSTGA-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 350.34, ALogP -2.11, HBA 9, HBD 6, PSA 184.29, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@@H](O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WOAZCBPWCCREDO-UQDAOCEXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against Human recombinant Adenosine A3 receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 438.44, ALogP -0.75, HBA 10, HBD 5, PSA 168.64, QED 0.33
Compound (SMILES): Nc1nc(OCCc2c[nH]c3cc(Br)ccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OXLUZSPXALFOBX-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.33, ALogP 0.89, HBA 10, HBD 5, PSA 164.56, QED 0.26
Compound (SMILES): CCOc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NFMJXEMKAVCGPF-IOSLPCCCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.3, ALogP -1.58, HBA 10, HBD 4, PSA 148.77, QED 0.52
Compound (SMILES): Nc1nc(OCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VHMUQIWMOXQFBP-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.44, ALogP 0.37, HBA 10, HBD 4, PSA 148.77, QED 0.55
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccco1
InChIKey: DWJOEJDGHVXXEB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N terminal his tagged SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 223.62, ALogP 2.55, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): Nc1nc(OCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LNJMSJMYTVMMGS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 387.4, ALogP -0.36, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UDWLAWJOABGYPL-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 401.42, ALogP 0.03, HBA 10, HBD 4, PSA 148.77, QED 0.4
Compound (SMILES): O=C(Oc1cncc(Br)c1)c1ccco1
InChIKey: HMICIXHTRIFAET-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus A16
UniProt: Q82122
Assay: Inhibition of HRV-16 protease 3C expressed in Escherichia coli BL21(DE3) by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 268.07, ALogP 2.66, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): Nc1nc(OCCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VZCKGCMWUBEJIH-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 415.45, ALogP 0.42, HBA 10, HBD 4, PSA 148.77, QED 0.38
Compound (SMILES): C[C@@H](CCOc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1
InChIKey: SMVWSEWROWANMH-KFAHYOAQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 415.45, ALogP 0.59, HBA 10, HBD 4, PSA 148.77, QED 0.43
Compound (SMILES): Nc1nc(OCCc2ccccc2F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HZNIOQJYVBRCCU-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 405.39, ALogP -0.22, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2cccc(F)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VJSICGUJMFZSKL-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 405.39, ALogP -0.22, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1cccs1
InChIKey: DJOJRYLDSBEZMU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.31, ALogP 1.94, HBA 4, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cc2ccccc2[nH]1
InChIKey: LJTINUKMKJKLBT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N terminal his tagged SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 272.69, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): Nc1nc(OCCc2ccc(F)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WJXSIJUIBOTFHQ-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.39, ALogP -0.22, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LCDBQJZQQFLFGG-QTQZEZTPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.46, ALogP 0.79, HBA 10, HBD 4, PSA 148.77, QED 0.34
Compound (SMILES): CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-NXWOVTFFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 opioid receptor (unknown origin)
Measurement: Ki = 8554 nM (pChEMBL 5.070000171661377)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): COC(=O)C1(c2ccc(C)cc2)CC1CN1CCC(O)(c2ccccc2)CC1
InChIKey: BDSYECBSUUOPCT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat striatum dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 3.41, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): Oc1ccc(/C=N/Nc2ccccc2)cc1
InChIKey: YHAWESUIYFBDOI-GXDHUFHOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 212.25, ALogP 2.84, HBA 3, HBD 2, PSA 44.62, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cccc(CCN2C[C@H](N)[C@@H](c3cc(F)c(F)cc3F)CC2=O)c1
InChIKey: GLUOLZICVAKESK-BEFAXECRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 426.46, ALogP 2.39, HBA 4, HBD 1, PSA 80.47, QED 0.74
Compound (SMILES): N[C@H]1CN(CCc2cccc(C(=O)O)c2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: QXKPQSPVHRYOGI-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 392.38, ALogP 2.69, HBA 3, HBD 2, PSA 83.63, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(N3C[C@H](N)[C@@H](c4cc(F)c(F)cc4F)CC3=O)ncn2)c1
InChIKey: QIEGWZCSDXFINY-BEFAXECRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.48, ALogP 2.81, HBA 6, HBD 1, PSA 106.25, QED 0.58
Compound (SMILES): N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: LKUGIJRTOCZQPS-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 427.38, ALogP 2.59, HBA 5, HBD 1, PSA 75.35, QED 0.6
Compound (SMILES): N[C@H]1CN(c2cc(N3CC[C@@H](O)C3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: CQYNEYNAGPMZNH-SIVJFFJCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 407.4, ALogP 1.31, HBA 6, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): O=C1C=C(N2CCOCC2)CC(c2ccccc2)C1
InChIKey: VLZQFDDJCCNSCZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.33, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1
InChIKey: XRKYMMUGXMWDAO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.51, ALogP 4.76, HBA 6, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3764 nM (pChEMBL 5.420000076293945)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-DCAQKATOSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain after using SucLLVYAMC as substrate by FRET assay
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 357.41, ALogP -1.46, HBA 5, HBD 5, PSA 172.43, QED 0.13
Compound (SMILES): CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O
InChIKey: IECPWNUMDGFDKC-MZJAQBGESA-N
Target: Bile salt export pump (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70127
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake in canalicular membrane vesicles of rat liver
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 516.72, ALogP 5.67, HBA 5, HBD 3, PSA 104.06, QED 0.25
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-BIIVOSGPSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 267.25, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIKey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for inhibition human Cathepsin D
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.22
Compound (SMILES): CCCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: MBERTAKFBYOAHR-IVZWLZJFSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human mitochondrial thymidine kinase
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.29, ALogP -0.87, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br
InChIKey: WOVKYSAHUYNSMH-RRKCRQDMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.1, ALogP -1.06, HBA 6, HBD 3, PSA 104.55, QED 0.65
Compound (SMILES): CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: YUMYYTORLYHUFW-ZUDLOMHPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 10 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 527.69, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)C)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: BILACAQKFWZXQE-SPTGULJVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 612.77, ALogP 3.8, HBA 6, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: SKFPOSFEIUNPPF-YYSPBGNDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 606.79, ALogP 3.81, HBA 6, HBD 4, PSA 127.84, QED 0.22
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(=O)(=O)N(C)C)c1)c1ccccc1
InChIKey: RTCBCUCWGQILHI-ZDERHKTGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 607.78, ALogP 2.87, HBA 6, HBD 4, PSA 131.08, QED 0.22
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NCNC(=O)c2ccccc2O)[C@H](O)[C@H](C)O1
InChIKey: XEXRSNKGQVJRPG-DKNGMFFESA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBM7
Assay: Growth inhibition of MDA-MB-231 cells containing antiestrogen binding sites
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 692.67, ALogP 0.73, HBA 14, HBD 8, PSA 241.41, QED 0.09
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO/N=C/c2ccc(O)c(C(=O)NCN[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)cc1)c1ccccc1
InChIKey: ZONUJWGGPOQYBT-WIOUYFHVSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBM7
Assay: Growth inhibition of MDA-MB-231 cells containing antiestrogen binding sites
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1223.34
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: N+/K+ ATPase alpha-4/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q63377
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta3 expressed in baculovirus infected Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): CC(Oc1ccccc1-c1cccs1)C1=NCCN1
InChIKey: LJLYHROZJUTILK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC(Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93